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{
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{
"id": "mp-27919",
"created_at": "2022-09-04T14:40:55.628135Z",
"structure_string": "Ti8 C5\n1.0\n5.270168 -3.069331 0.000000\n5.270168 3.069331 0.000000\n3.482599 0.000000 5.006693\nTi C\n8 5\ndirect\n0.757805 0.757805 0.757805 Ti\n0.752440 0.238560 0.752440 Ti\n0.247560 0.761440 0.247560 Ti\n0.238560 0.752440 0.752440 Ti\n0.761440 0.247560 0.247560 Ti\n0.242195 0.242195 0.242195 Ti\n0.247560 0.247560 0.761440 Ti\n0.752440 0.752440 0.238560 Ti\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Ti8 C5",
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{
"id": "mp-755523",
"created_at": "2022-09-04T14:40:55.629390Z",
"structure_string": "Ta2 S4\n1.0\n12.834645 -1.686459 0.000000\n12.834645 1.686459 0.000000\n12.613046 0.000000 2.912614\nTa S\n2 4\ndirect\n0.917086 0.917086 0.917086 Ta\n0.082914 0.082914 0.082914 Ta\n0.789654 0.789654 0.789654 S\n0.210346 0.210346 0.210346 S\n0.623818 0.623818 0.623818 S\n0.376182 0.376182 0.376182 S\n",
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{
"id": "mp-15576",
"created_at": "2022-09-04T14:40:55.631591Z",
"structure_string": "Dy12 Ga20 O48\n1.0\n-6.205749 6.205749 6.205749\n6.205749 -6.205749 6.205749\n6.205749 6.205749 -6.205749\nDy Ga O\n12 20 48\ndirect\n0.750000 0.625000 0.875000 Dy\n0.250000 0.875000 0.625000 Dy\n0.625000 0.250000 0.875000 Dy\n0.875000 0.750000 0.625000 Dy\n0.875000 0.625000 0.250000 Dy\n0.625000 0.875000 0.750000 Dy\n0.250000 0.375000 0.125000 Dy\n0.750000 0.125000 0.375000 Dy\n0.375000 0.750000 0.125000 Dy\n0.125000 0.250000 0.375000 Dy\n0.125000 0.375000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.375000 0.625000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.250000 0.625000 0.375000 Ga\n0.750000 0.875000 0.125000 Ga\n0.125000 0.750000 0.875000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.528793 0.405299 0.822617 O\n0.822617 0.528793 0.405299 O\n0.793824 0.876506 0.971207 O\n0.417318 0.094701 0.623494 O\n0.876506 0.405299 0.082682 O\n0.677383 0.082682 0.706176 O\n0.822617 0.793824 0.417318 O\n0.405299 0.822617 0.528793 O\n0.623494 0.706176 0.528793 O\n0.417318 0.822617 0.793824 O\n0.405299 0.082682 0.876506 O\n0.094701 0.971207 0.677383 O\n0.971207 0.677383 0.094701 O\n0.793824 0.417318 0.822617 O\n0.528793 0.623494 0.706176 O\n0.706176 0.528793 0.623494 O\n0.082682 0.876506 0.405299 O\n0.971207 0.793824 0.876506 O\n0.082682 0.706176 0.677383 O\n0.376506 0.293824 0.471207 O\n0.623494 0.417318 0.094701 O\n0.094701 0.623494 0.417318 O\n0.706176 0.677383 0.082682 O\n0.677383 0.094701 0.971207 O\n0.471207 0.594701 0.177383 O\n0.177383 0.471207 0.594701 O\n0.206176 0.123494 0.028793 O\n0.582682 0.905299 0.376506 O\n0.123494 0.594701 0.917318 O\n0.322617 0.917318 0.293824 O\n0.177383 0.206176 0.582682 O\n0.594701 0.177383 0.471207 O\n0.322617 0.905299 0.028793 O\n0.293824 0.322617 0.917318 O\n0.905299 0.376506 0.582682 O\n0.123494 0.028793 0.206176 O\n0.376506 0.582682 0.905299 O\n0.917318 0.293824 0.322617 O\n0.028793 0.206176 0.123494 O\n0.917318 0.123494 0.594701 O\n0.293824 0.471207 0.376506 O\n0.471207 0.376506 0.293824 O\n0.206176 0.582682 0.177383 O\n0.028793 0.322617 0.905299 O\n0.905299 0.028793 0.322617 O\n0.594701 0.917318 0.123494 O\n0.582682 0.177383 0.206176 O\n0.876506 0.971207 0.793824 O\n",
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"elements": [
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],
"chemical_system": "Dy-Ga-O",
"density": 7.143402700071862,
"density_atomic": 0.08368495323168079,
"volume": 955.9663584745152,
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"formula_full": "Dy12 Ga20 O48",
"formula_reduced": "Dy3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -591.36272803,
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"updated_at": "2021-11-28T01:34:57.419000Z",
"spacegroup": 230
},
{
"id": "mp-774281",
"created_at": "2022-09-04T14:40:55.632331Z",
"structure_string": "Li4 Fe3 Ni2 Sn3 O16\n1.0\n3.047428 5.265520 0.000000\n-3.047428 5.265520 0.000000\n0.000000 0.190474 9.749914\nLi Fe Ni Sn O\n4 3 2 3 16\ndirect\n0.673852 0.673852 0.884953 Li\n0.983047 0.983047 0.995516 Li\n0.985700 0.985700 0.501539 Li\n0.339600 0.339600 0.394687 Li\n0.831851 0.831851 0.217853 Fe\n0.662247 0.170836 0.715179 Fe\n0.170836 0.662247 0.715179 Fe\n0.665924 0.665924 0.492777 Ni\n0.332379 0.332379 0.988001 Ni\n0.832346 0.339162 0.213789 Sn\n0.339162 0.832346 0.213789 Sn\n0.169980 0.169980 0.712245 Sn\n0.831887 0.314253 0.600182 O\n0.519160 0.519160 0.342157 O\n0.671020 0.671020 0.096033 O\n0.999841 0.999841 0.319508 O\n0.996666 0.996666 0.813888 O\n0.314253 0.831887 0.600182 O\n0.966911 0.531655 0.335209 O\n0.531655 0.966911 0.335209 O\n0.157469 0.157469 0.091905 O\n0.835633 0.835633 0.612929 O\n0.492481 0.041324 0.836014 O\n0.041324 0.492481 0.836014 O\n0.338794 0.338794 0.600178 O\n0.679037 0.147364 0.106159 O\n0.482608 0.482608 0.830679 O\n0.147364 0.679037 0.106159 O\n",
"nsites": 28,
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"elements": [
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"Sn",
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],
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"density": 4.907884449551715,
"density_atomic": 0.08948547144022444,
"volume": 312.89995514750984,
"volume_molar": 6.729741334628539,
"formula_full": "Li4 Fe3 Ni2 Sn3 O16",
"formula_reduced": "Li4Fe3Ni2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -184.7937012,
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"spacegroup": 8
},
{
"id": "mp-616821",
"created_at": "2022-09-04T14:40:55.639167Z",
"structure_string": "U8 Pb4 Se20\n1.0\n7.851082 0.000000 0.000000\n0.000000 8.624266 0.000000\n0.000000 0.026419 12.296230\nU Pb Se\n8 4 20\ndirect\n0.019729 0.501484 0.818354 U\n0.480271 0.501484 0.318354 U\n0.420539 0.745133 0.008594 U\n0.920539 0.254867 0.491406 U\n0.079461 0.745133 0.508594 U\n0.980271 0.498516 0.181646 U\n0.519729 0.498516 0.681646 U\n0.579461 0.254867 0.991406 U\n0.018413 0.989852 0.820026 Pb\n0.981587 0.010148 0.179974 Pb\n0.481587 0.989852 0.320026 Pb\n0.518413 0.010148 0.679974 Pb\n0.664439 0.549915 0.902607 Se\n0.835561 0.549915 0.402607 Se\n0.336452 0.042153 0.086071 Se\n0.666967 0.723346 0.182733 Se\n0.836452 0.957847 0.413929 Se\n0.457068 0.719906 0.501679 Se\n0.164439 0.450085 0.597393 Se\n0.196005 0.732284 0.281771 Se\n0.663548 0.957847 0.913929 Se\n0.957068 0.280094 0.998321 Se\n0.166967 0.276654 0.317267 Se\n0.696005 0.267716 0.218229 Se\n0.833033 0.723346 0.682733 Se\n0.163548 0.042153 0.586071 Se\n0.542932 0.280094 0.498321 Se\n0.042932 0.719906 0.001679 Se\n0.335561 0.450085 0.097393 Se\n0.333033 0.276654 0.817267 Se\n0.803995 0.267716 0.718229 Se\n0.303995 0.732284 0.781771 Se\n",
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],
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"formula_full": "U8 Pb4 Se20",
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{
"id": "mp-1184134",
"created_at": "2022-09-04T14:40:55.643023Z",
"structure_string": "Er2 Cd1 Os1\n1.0\n0.000000 3.516244 3.516244\n3.516244 0.000000 3.516244\n3.516244 3.516244 0.000000\nEr Cd Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-30207",
"created_at": "2022-09-04T14:41:31.844763Z",
"structure_string": "La3 Ga1 Br3\n1.0\n6.144852 0.000000 0.000000\n0.000000 6.144852 0.000000\n0.000000 0.000000 6.144852\nLa Ga Br\n3 1 3\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
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"volume": 232.02473313369705,
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"formula_full": "La3 Ga1 Br3",
"formula_reduced": "La3GaBr3",
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{
"id": "mp-1202088",
"created_at": "2022-09-04T14:40:55.653315Z",
"structure_string": "Mg4 B8 H32\n1.0\n-4.189958 4.189958 5.332222\n4.189958 -4.189958 5.332222\n4.189958 4.189958 -5.332222\nMg B H\n4 8 32\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.644124 0.409561 0.765437 B\n0.159561 0.894124 0.265437 B\n0.628687 0.894124 0.734563 B\n0.644124 0.878687 0.234563 B\n0.105876 0.840439 0.734563 B\n0.590439 0.355876 0.234563 B\n0.121313 0.355876 0.765437 B\n0.105876 0.371313 0.265437 B\n0.737752 0.450537 0.958167 H\n0.492371 0.450537 0.712785 H\n0.200537 0.987752 0.458167 H\n0.529586 0.987753 0.787215 H\n0.737752 0.779586 0.287215 H\n0.492371 0.779586 0.041833 H\n0.200537 0.742371 0.212785 H\n0.529586 0.742371 0.541833 H\n0.012247 0.799463 0.541833 H\n0.257629 0.799463 0.787215 H\n0.549463 0.262247 0.041833 H\n0.220414 0.262247 0.712785 H\n0.012247 0.470414 0.212785 H\n0.257629 0.470414 0.458167 H\n0.549463 0.507629 0.287215 H\n0.220414 0.507629 0.958167 H\n0.588199 0.950915 0.362716 H\n0.700915 0.838199 0.862716 H\n0.975484 0.838199 0.137284 H\n0.588199 0.225484 0.637284 H\n0.161801 0.299085 0.137284 H\n0.049085 0.411801 0.637284 H\n0.774516 0.411801 0.362716 H\n0.161801 0.024516 0.862716 H\n0.758486 0.511456 0.752970 H\n0.261456 0.008486 0.252970 H\n0.755516 0.008486 0.747030 H\n0.758486 0.005516 0.247030 H\n0.991514 0.738544 0.747030 H\n0.488544 0.241514 0.247030 H\n0.994484 0.241514 0.752970 H\n0.991514 0.244484 0.252970 H\n",
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{
"id": "mp-1026578",
"created_at": "2022-09-04T14:40:55.656355Z",
"structure_string": "Ba1 Mg14 Ga1\n1.0\n6.647034 0.082076 0.000000\n-3.252437 5.633385 0.000000\n0.000000 0.000000 10.468030\nBa Mg Ga\n1 14 1\ndirect\n0.148145 0.324072 0.125000 Ba\n0.168081 0.334040 0.625000 Mg\n0.159163 0.829581 0.625000 Mg\n0.643240 0.312704 0.125000 Mg\n0.667599 0.340649 0.625000 Mg\n0.643240 0.830536 0.125000 Mg\n0.667599 0.826949 0.625000 Mg\n0.338610 0.160543 0.388025 Mg\n0.338610 0.160543 0.861975 Mg\n0.338610 0.678068 0.388025 Mg\n0.338610 0.678068 0.861975 Mg\n0.820723 0.160362 0.393119 Mg\n0.820723 0.160362 0.856881 Mg\n0.844584 0.672293 0.358609 Mg\n0.844584 0.672293 0.891391 Mg\n0.217878 0.858938 0.125000 Ga\n",
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{
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"structure_string": "Mg6 Si8\n1.0\n4.598123 0.000000 0.000000\n0.096932 7.416494 0.000000\n0.228396 3.062291 7.324351\nMg Si\n6 8\ndirect\n0.178664 0.798484 0.478170 Mg\n0.669847 0.959661 0.191985 Mg\n0.689159 0.417848 0.098608 Mg\n0.178479 0.664862 0.148693 Mg\n0.681885 0.093684 0.518585 Mg\n0.676020 0.258570 0.797733 Mg\n0.192298 0.198468 0.317688 Si\n0.182431 0.363566 0.557792 Si\n0.677184 0.652337 0.704585 Si\n0.177582 0.510256 0.815987 Si\n0.166665 0.170103 0.014386 Si\n0.672725 0.851861 0.882091 Si\n0.688641 0.556378 0.425990 Si\n0.174958 0.004062 0.800988 Si\n",
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"elements": [
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"chemical_system": "Mg-Si",
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"volume": 249.7746636019668,
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"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.64299926,
"energy_per_atom": -3.61735709,
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"spacegroup": 1
},
{
"id": "mp-1104930",
"created_at": "2022-09-04T14:40:55.662188Z",
"structure_string": "K2 La2 Ti2 O8\n1.0\n3.870388 0.000000 0.000000\n0.000000 3.870388 0.000000\n0.000000 0.000000 13.604850\nK La Ti O\n2 2 2 8\ndirect\n0.750000 0.750000 0.404959 K\n0.250000 0.250000 0.595041 K\n0.750000 0.750000 0.104341 La\n0.250000 0.250000 0.895659 La\n0.250000 0.250000 0.257383 Ti\n0.750000 0.750000 0.742617 Ti\n0.750000 0.250000 0.226136 O\n0.250000 0.750000 0.226136 O\n0.250000 0.750000 0.773864 O\n0.750000 0.250000 0.773864 O\n0.750000 0.750000 0.613419 O\n0.250000 0.250000 0.386581 O\n0.750000 0.750000 0.932832 O\n0.250000 0.250000 0.067168 O\n",
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],
"chemical_system": "K-La-O-Ti",
"density": 4.723643949169763,
"density_atomic": 0.0686950222968348,
"volume": 203.79933701026056,
"volume_molar": 8.76648781621762,
"formula_full": "K2 La2 Ti2 O8",
"formula_reduced": "KLaTiO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:57.809000Z",
"spacegroup": 129
},
{
"id": "mp-770847",
"created_at": "2022-09-04T14:40:55.664158Z",
"structure_string": "La8 Cd8 O20\n1.0\n6.022770 0.000000 0.000000\n0.000000 6.221444 0.000000\n0.000000 0.000000 16.048174\nLa Cd O\n8 8 20\ndirect\n0.492681 0.937931 0.115824 La\n0.492681 0.937931 0.384176 La\n0.992681 0.562069 0.615824 La\n0.992681 0.562069 0.884176 La\n0.007319 0.437931 0.115824 La\n0.007319 0.437931 0.384176 La\n0.507319 0.062069 0.615824 La\n0.507319 0.062069 0.884176 La\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.023579 0.072281 0.750000 Cd\n0.523579 0.427719 0.250000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.476421 0.572281 0.750000 Cd\n0.976421 0.927719 0.250000 Cd\n0.135257 0.073498 0.140256 O\n0.135257 0.073498 0.359744 O\n0.621399 0.072310 0.250000 O\n0.183510 0.312545 0.535187 O\n0.183510 0.312545 0.964813 O\n0.683510 0.187455 0.464813 O\n0.683510 0.187455 0.035187 O\n0.121399 0.427690 0.750000 O\n0.635257 0.426502 0.640256 O\n0.635257 0.426502 0.859744 O\n0.364743 0.573498 0.140256 O\n0.364743 0.573498 0.359744 O\n0.878601 0.572310 0.250000 O\n0.316490 0.812545 0.964813 O\n0.316490 0.812545 0.535187 O\n0.816490 0.687455 0.035187 O\n0.816490 0.687455 0.464813 O\n0.378601 0.927690 0.750000 O\n0.864743 0.926502 0.640256 O\n0.864743 0.926502 0.859744 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cd-La-O",
"density": 6.43559621749698,
"density_atomic": 0.05986726270660805,
"volume": 601.330315976287,
"volume_molar": 10.059155016845768,
"formula_full": "La8 Cd8 O20",
"formula_reduced": "La2Cd2O5",
"formula_anonymous": "A2B2C5",
"energy": -242.29705799,
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"updated_at": "2021-11-28T01:35:00.402000Z",
"spacegroup": 62
}
]
}