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{
"id": "mp-753732",
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"structure_string": "Li8 Co4 Si4 O16\n1.0\n0.074044 -5.452973 -4.949281\n-0.066275 5.346127 -5.070654\n6.324425 0.030617 -4.989511\nLi Co Si O\n8 4 4 16\ndirect\n0.332848 0.161032 0.000918 Li\n0.832842 0.661043 0.000921 Li\n0.657206 0.838054 0.500735 Li\n0.157200 0.338060 0.500736 Li\n0.447745 0.796330 0.252394 Li\n0.947734 0.296329 0.252399 Li\n0.291436 0.952309 0.752432 Li\n0.791444 0.452319 0.752425 Li\n0.076112 0.910765 0.507480 Co\n0.906036 0.080510 0.007242 Co\n0.576105 0.410755 0.507485 Co\n0.406031 0.580505 0.007242 Co\n0.529528 0.207109 0.252587 Si\n0.029504 0.707106 0.252591 Si\n0.202448 0.533786 0.752843 Si\n0.702442 0.033784 0.752846 Si\n0.119839 0.940098 0.036494 O\n0.619857 0.440113 0.036525 O\n0.435675 0.624400 0.536930 O\n0.935674 0.124396 0.536914 O\n0.228078 0.615497 0.251826 O\n0.728093 0.115488 0.251841 O\n0.110715 0.732198 0.752280 O\n0.610730 0.232202 0.752266 O\n0.360343 0.045209 0.253461 O\n0.860329 0.545225 0.253453 O\n0.040593 0.364935 0.753381 O\n0.540604 0.864932 0.753369 O\n0.903005 0.723837 0.469010 O\n0.403005 0.223852 0.468997 O\n0.219008 0.406874 0.969390 O\n0.718972 0.906899 0.969408 O\n",
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"updated_at": "2021-11-28T01:35:04.693000Z",
"spacegroup": 7
},
{
"id": "mp-1027684",
"created_at": "2022-09-04T14:40:28.014215Z",
"structure_string": "Mg14 Ti1 Co1\n1.0\n6.250845 -0.000000 0.000000\n-3.125423 5.413390 -0.000000\n0.000000 0.000000 10.018772\nMg Ti Co\n14 1 1\ndirect\n0.164179 0.832089 0.125000 Mg\n0.173084 0.836542 0.625000 Mg\n0.667911 0.335821 0.125000 Mg\n0.663458 0.326916 0.625000 Mg\n0.667911 0.832089 0.125000 Mg\n0.663458 0.836542 0.625000 Mg\n0.324836 0.175164 0.365655 Mg\n0.324836 0.175164 0.884345 Mg\n0.324836 0.649673 0.365655 Mg\n0.324836 0.649673 0.884345 Mg\n0.850327 0.175164 0.365655 Mg\n0.850327 0.175164 0.884345 Mg\n0.833333 0.666667 0.380806 Mg\n0.833333 0.666667 0.869194 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
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"elements": [
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"Ti",
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],
"chemical_system": "Co-Mg-Ti",
"density": 2.189789027668899,
"density_atomic": 0.047195157848115066,
"volume": 339.01782999628267,
"volume_molar": 12.760081827421029,
"formula_full": "Mg14 Ti1 Co1",
"formula_reduced": "Mg14TiCo",
"formula_anonymous": "ABC14",
"energy": -35.4577395,
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"updated_at": "2021-11-28T01:35:05.132000Z",
"spacegroup": 187
},
{
"id": "mp-1042153",
"created_at": "2022-09-04T14:40:28.017704Z",
"structure_string": "Ba1 Y1 Cu1 Ag1 O5\n1.0\n3.982349 0.000000 0.000000\n0.000000 3.982349 0.000000\n0.000000 0.000000 8.012438\nBa Y Cu Ag O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.998636 Ba\n0.500000 0.500000 0.456580 Y\n0.000000 0.000000 0.238210 Cu\n0.000000 0.000000 0.695839 Ag\n0.500000 0.000000 0.626540 O\n0.000000 0.500000 0.626540 O\n0.500000 0.000000 0.279654 O\n0.000000 0.500000 0.279654 O\n0.000000 0.000000 0.986300 O\n",
"nsites": 9,
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"elements": [
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"Y",
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-Cu-O-Y",
"density": 6.241804365228147,
"density_atomic": 0.07082705635524755,
"volume": 127.07008399245993,
"volume_molar": 8.502599246529071,
"formula_full": "Ba1 Y1 Cu1 Ag1 O5",
"formula_reduced": "BaYCuAgO5",
"formula_anonymous": "ABCDE5",
"energy": -58.54970453,
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"updated_at": "2021-11-28T01:35:00.220000Z",
"spacegroup": 99
},
{
"id": "mp-1247389",
"created_at": "2022-09-04T14:40:28.018142Z",
"structure_string": "Li4 Pb4 N4\n1.0\n11.367311 0.000000 0.000000\n0.000000 3.363380 0.000000\n0.000000 0.000000 5.570688\nLi Pb N\n4 4 4\ndirect\n0.569937 0.250000 0.968537 Li\n0.069937 0.250000 0.531463 Li\n0.430063 0.750000 0.031463 Li\n0.930063 0.750000 0.468537 Li\n0.630569 0.250000 0.500065 Pb\n0.130569 0.250000 0.999935 Pb\n0.369431 0.750000 0.499935 Pb\n0.869431 0.750000 0.000065 Pb\n0.956365 0.250000 0.243889 N\n0.456365 0.250000 0.256111 N\n0.043635 0.750000 0.756111 N\n0.543635 0.750000 0.743889 N\n",
"nsites": 12,
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"elements": [
"Li",
"Pb",
"N"
],
"chemical_system": "Li-N-Pb",
"density": 7.115127204973764,
"density_atomic": 0.05634283961898127,
"volume": 212.98181066396475,
"volume_molar": 10.688387026150542,
"formula_full": "Li4 Pb4 N4",
"formula_reduced": "LiPbN",
"formula_anonymous": "ABC",
"energy": -56.35246513999999,
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"updated_at": "2021-11-28T01:34:49.295000Z",
"spacegroup": 62
},
{
"id": "mp-1191117",
"created_at": "2022-09-04T14:40:28.019889Z",
"structure_string": "Gd6 Sb2 O14\n1.0\n3.779527 -5.360305 0.000000\n3.779527 5.360305 0.000000\n0.000000 0.000000 7.612376\nGd Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.531531 0.999025 0.750000 Gd\n0.999025 0.531531 0.250000 Gd\n0.468469 0.000975 0.250000 Gd\n0.000975 0.468469 0.750000 Gd\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.680872 0.928999 0.470863 O\n0.928999 0.680872 0.529137 O\n0.680872 0.928999 0.029137 O\n0.928999 0.680872 0.970863 O\n0.319128 0.071001 0.529137 O\n0.071001 0.319128 0.470863 O\n0.319128 0.071001 0.970863 O\n0.071001 0.319128 0.029137 O\n0.933109 0.066891 0.750000 O\n0.066891 0.933109 0.250000 O\n0.372231 0.627769 0.750000 O\n0.627769 0.372231 0.250000 O\n0.638268 0.361732 0.750000 O\n0.361732 0.638268 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Sb",
"O"
],
"chemical_system": "Gd-O-Sb",
"density": 7.596306870288531,
"density_atomic": 0.07132561088700559,
"volume": 308.4446067325314,
"volume_molar": 8.443167447300672,
"formula_full": "Gd6 Sb2 O14",
"formula_reduced": "Gd3SbO7",
"formula_anonymous": "AB3C7",
"energy": -235.96445925,
"energy_per_atom": -10.725657238636364,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.060000Z",
"spacegroup": 63
},
{
"id": "mp-1097528",
"created_at": "2022-09-04T14:40:28.034583Z",
"structure_string": "Be2 Cd1 Pt1\n1.0\n-4.461761 5.079083 7.169696\n4.461761 -5.079083 7.169696\n4.461761 5.079083 -7.169696\nBe Cd Pt\n2 1 1\ndirect\n0.000000 0.269552 0.269552 Be\n0.000000 0.730448 0.730448 Be\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pt"
],
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"density": 0.8317131725565189,
"density_atomic": 0.006154710721064722,
"volume": 649.9086929154695,
"volume_molar": 97.8460407471143,
"formula_full": "Be2 Cd1 Pt1",
"formula_reduced": "Be2CdPt",
"formula_anonymous": "ABC2",
"energy": -8.0032082,
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"total_magnetization": 3.5e-06,
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"updated_at": "2021-11-28T01:34:49.371000Z",
"spacegroup": 71
},
{
"id": "mp-1201574",
"created_at": "2022-09-04T14:40:28.041590Z",
"structure_string": "In4 Hg12 P6 Cl18\n1.0\n10.941627 0.000000 0.000000\n0.000000 10.541113 0.000000\n0.000000 4.900271 9.931462\nIn Hg P Cl\n4 12 6 18\ndirect\n0.874771 0.359769 0.910216 In\n0.374771 0.640231 0.089784 In\n0.745324 0.692233 0.670191 In\n0.245324 0.307767 0.329809 In\n0.482350 0.171396 0.008149 Hg\n0.982350 0.828604 0.991851 Hg\n0.559735 0.279119 0.624338 Hg\n0.059735 0.720881 0.375662 Hg\n0.311025 0.511645 0.673626 Hg\n0.811025 0.488355 0.326374 Hg\n0.724857 0.869483 0.223934 Hg\n0.224857 0.130517 0.776066 Hg\n0.639948 0.145527 0.351706 Hg\n0.139948 0.854473 0.648294 Hg\n0.385223 0.880386 0.370588 Hg\n0.885223 0.119614 0.629412 Hg\n0.556869 0.017848 0.233479 P\n0.056869 0.982152 0.766521 P\n0.721909 0.262388 0.480668 P\n0.221909 0.737612 0.519332 P\n0.399274 0.274817 0.780062 P\n0.899274 0.725183 0.219938 P\n0.787046 0.135751 0.914685 Cl\n0.287046 0.864249 0.085315 Cl\n0.872039 0.879825 0.484797 Cl\n0.372039 0.120175 0.515203 Cl\n0.653276 0.468091 0.869987 Cl\n0.153276 0.531909 0.130013 Cl\n0.920609 0.634890 0.848281 Cl\n0.420609 0.365110 0.151719 Cl\n0.872777 0.487344 0.641045 Cl\n0.372777 0.512656 0.358955 Cl\n0.594660 0.654422 0.518117 Cl\n0.094660 0.345578 0.481883 Cl\n0.652106 0.878988 0.712797 Cl\n0.152106 0.121012 0.287203 Cl\n0.853681 0.301365 0.151798 Cl\n0.353681 0.698635 0.848202 Cl\n0.093690 0.308812 0.903184 Cl\n0.593690 0.691188 0.096816 Cl\n",
"nsites": 40,
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"elements": [
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"P",
"Cl"
],
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"volume": 1145.4643038324555,
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"formula_full": "In4 Hg12 P6 Cl18",
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"spacegroup": 4
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{
"id": "mp-759611",
"created_at": "2022-09-04T14:40:28.045150Z",
"structure_string": "Ba4 Li4 Ca4 V4 P8 O36\n1.0\n7.221444 0.000000 0.000000\n0.000000 7.441985 0.000000\n0.000000 2.881599 14.595580\nBa Li Ca V P O\n4 4 4 4 8 36\ndirect\n0.730950 0.627664 0.422664 Ba\n0.769050 0.627664 0.922664 Ba\n0.230950 0.372336 0.077336 Ba\n0.269050 0.372336 0.577336 Ba\n0.214474 0.903120 0.296718 Li\n0.285526 0.903120 0.796718 Li\n0.714474 0.096880 0.203282 Li\n0.785526 0.096880 0.703282 Li\n0.974997 0.808977 0.157286 Ca\n0.525003 0.808977 0.657286 Ca\n0.474997 0.191023 0.342714 Ca\n0.025003 0.191023 0.842714 Ca\n0.479427 0.838355 0.158983 V\n0.020573 0.838355 0.658983 V\n0.979427 0.161645 0.341017 V\n0.520573 0.161645 0.841017 V\n0.268713 0.875895 0.002856 P\n0.231287 0.875895 0.502856 P\n0.224192 0.534030 0.301120 P\n0.724192 0.465970 0.198880 P\n0.275808 0.534030 0.801120 P\n0.775808 0.465970 0.698880 P\n0.768713 0.124105 0.497144 P\n0.731287 0.124105 0.997144 P\n0.475992 0.974459 0.252095 O\n0.265365 0.991304 0.081385 O\n0.708469 0.993867 0.092563 O\n0.024008 0.974459 0.752095 O\n0.234635 0.991304 0.581385 O\n0.791531 0.993867 0.592563 O\n0.083789 0.772969 0.006149 O\n0.058442 0.637718 0.330088 O\n0.437780 0.745279 0.027679 O\n0.679259 0.660291 0.220100 O\n0.277918 0.653104 0.205058 O\n0.382998 0.502238 0.371334 O\n0.416211 0.772969 0.506149 O\n0.441558 0.637718 0.830088 O\n0.062220 0.745279 0.527679 O\n0.820741 0.660291 0.720100 O\n0.882998 0.497762 0.128666 O\n0.222082 0.653104 0.705058 O\n0.777918 0.346896 0.294942 O\n0.117002 0.502238 0.871334 O\n0.179259 0.339709 0.279900 O\n0.937780 0.254721 0.472321 O\n0.558442 0.362282 0.169912 O\n0.583789 0.227031 0.493851 O\n0.617002 0.497762 0.628666 O\n0.722082 0.346896 0.794942 O\n0.320741 0.339709 0.779900 O\n0.562220 0.254721 0.972321 O\n0.941558 0.362282 0.669912 O\n0.916211 0.227031 0.993851 O\n0.208469 0.006133 0.407437 O\n0.765365 0.008696 0.418615 O\n0.975992 0.025541 0.247905 O\n0.291531 0.006133 0.907437 O\n0.734635 0.008696 0.918615 O\n0.524008 0.025541 0.747905 O\n",
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],
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"formula_full": "Ba4 Li4 Ca4 V4 P8 O36",
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"updated_at": "2021-11-28T01:35:03.802000Z",
"spacegroup": 14
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{
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}