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{
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{
"id": "mp-569060",
"created_at": "2022-09-04T14:46:23.220522Z",
"structure_string": "Cs4 P2 Se10\n1.0\n7.614956 0.000000 0.000000\n0.562688 7.751872 0.000000\n0.445940 0.851187 10.408647\nCs P Se\n4 2 10\ndirect\n0.803883 0.140490 0.633823 Cs\n0.196117 0.859510 0.366177 Cs\n0.221350 0.274527 0.967899 Cs\n0.778650 0.725473 0.032101 Cs\n0.250325 0.789274 0.777298 P\n0.749675 0.210726 0.222702 P\n0.976283 0.327879 0.291715 Se\n0.502935 0.598233 0.759090 Se\n0.303600 0.037945 0.674528 Se\n0.023717 0.672121 0.708285 Se\n0.596101 0.602274 0.542120 Se\n0.403899 0.397726 0.457880 Se\n0.271730 0.767748 0.988910 Se\n0.696400 0.962055 0.325472 Se\n0.728270 0.232252 0.011090 Se\n0.497065 0.401767 0.240910 Se\n",
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{
"id": "mp-542794",
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"structure_string": "Fe14 S16\n1.0\n3.338935 5.617196 0.000000\n-3.338935 5.617196 0.000000\n0.000000 4.992948 10.392091\nFe S\n14 16\ndirect\n0.217723 0.603586 0.970012 Fe\n0.396414 0.782277 0.529988 Fe\n0.782277 0.396414 0.029988 Fe\n0.603586 0.217723 0.470012 Fe\n0.171881 0.380250 0.229614 Fe\n0.619750 0.828119 0.270386 Fe\n0.828119 0.619750 0.770386 Fe\n0.380250 0.171881 0.729614 Fe\n0.001659 0.209605 0.500834 Fe\n0.790395 0.998341 0.999166 Fe\n0.998341 0.790395 0.499166 Fe\n0.209605 0.001659 0.000834 Fe\n0.197870 0.802130 0.250000 Fe\n0.802130 0.197870 0.750000 Fe\n0.126715 0.403937 0.882384 S\n0.596063 0.873285 0.617616 S\n0.873285 0.596063 0.117616 S\n0.403937 0.126715 0.382384 S\n0.391588 0.585576 0.109956 S\n0.414424 0.608412 0.390044 S\n0.608412 0.414424 0.890044 S\n0.585576 0.391588 0.609956 S\n0.864267 0.051166 0.153763 S\n0.948834 0.135733 0.346237 S\n0.135733 0.948834 0.846237 S\n0.051166 0.864267 0.653763 S\n0.077745 0.376389 0.629333 S\n0.623611 0.922255 0.870667 S\n0.922255 0.623611 0.370667 S\n0.376389 0.077745 0.129333 S\n",
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"formula_full": "Fe14 S16",
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"spacegroup": 15
},
{
"id": "mp-13435",
"created_at": "2022-09-04T14:46:23.718926Z",
"structure_string": "Ce1 Mg1 Ni4\n1.0\n0.000000 3.506749 3.506749\n3.506749 0.000000 3.506749\n3.506749 3.506749 0.000000\nCe Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Mg\n0.376229 0.871314 0.376229 Ni\n0.376229 0.376229 0.376229 Ni\n0.376229 0.376229 0.871314 Ni\n0.871314 0.376229 0.376229 Ni\n",
"nsites": 6,
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"density": 7.68581124028461,
"density_atomic": 0.06956763016300203,
"volume": 86.24700864384143,
"volume_molar": 8.65652710303583,
"formula_full": "Ce1 Mg1 Ni4",
"formula_reduced": "CeMgNi4",
"formula_anonymous": "ABC4",
"energy": -33.01795056,
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"updated_at": "2021-11-28T01:37:30.404000Z",
"spacegroup": 216
},
{
"id": "mp-1078664",
"created_at": "2022-09-04T14:46:26.066539Z",
"structure_string": "Pr2 Mn2 Se2 O3\n1.0\n-2.085447 2.085447 9.538901\n2.085447 -2.085447 9.538901\n2.085447 2.085447 -9.538901\nPr Mn Se O\n2 2 2 3\ndirect\n0.310919 0.310919 0.000000 Pr\n0.689081 0.689081 0.000000 Pr\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.898539 0.898539 0.000000 Se\n0.101461 0.101461 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.98012151191486,
"density_atomic": 0.05423577651622126,
"volume": 165.942124887033,
"volume_molar": 11.103631489813463,
"formula_full": "Pr2 Mn2 Se2 O3",
"formula_reduced": "Pr2Mn2Se2O3",
"formula_anonymous": "A2B2C2D3",
"energy": -71.86705527,
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"updated_at": "2021-11-28T01:37:34.602000Z",
"spacegroup": 139
},
{
"id": "mp-20331",
"created_at": "2022-09-04T14:46:26.116681Z",
"structure_string": "Cu4 Sb4 Se8\n1.0\n4.034491 0.000000 0.000000\n0.000000 6.456691 0.000000\n0.000000 0.000000 14.928576\nCu Sb Se\n4 4 8\ndirect\n0.750000 0.251489 0.670123 Cu\n0.250000 0.748511 0.329877 Cu\n0.750000 0.751489 0.829877 Cu\n0.250000 0.248511 0.170123 Cu\n0.750000 0.272115 0.442623 Sb\n0.250000 0.227885 0.942623 Sb\n0.750000 0.772115 0.057377 Sb\n0.250000 0.727885 0.557377 Sb\n0.250000 0.875690 0.175795 Se\n0.750000 0.873257 0.403673 Se\n0.750000 0.124310 0.824205 Se\n0.250000 0.375690 0.324205 Se\n0.750000 0.373257 0.096327 Se\n0.250000 0.126743 0.596327 Se\n0.250000 0.626743 0.903673 Se\n0.750000 0.624310 0.675795 Se\n",
"nsites": 16,
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"elements": [
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"Sb",
"Se"
],
"chemical_system": "Cu-Sb-Se",
"density": 5.8623552253768345,
"density_atomic": 0.04114365271225502,
"volume": 388.88136918466284,
"volume_molar": 14.636864651072287,
"formula_full": "Cu4 Sb4 Se8",
"formula_reduced": "CuSbSe2",
"formula_anonymous": "ABC2",
"energy": -67.90074346,
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},
{
"id": "mp-558824",
"created_at": "2022-09-04T14:46:26.123959Z",
"structure_string": "K4 Na8 Ni4 O8\n1.0\n-2.851123 5.459657 0.015884\n-0.029261 0.016702 12.451014\n6.158066 -0.126781 -0.016494\nK Na Ni O\n4 8 4 8\ndirect\n0.187502 0.630866 0.812504 K\n0.313459 0.127948 0.686497 K\n0.686494 0.872023 0.313321 K\n0.812610 0.369084 0.187454 K\n0.227733 0.000042 0.227715 Na\n0.270351 0.500009 0.270308 Na\n0.729680 0.500009 0.729650 Na\n0.772198 0.000042 0.772160 Na\n0.223595 0.749109 0.278448 Na\n0.776309 0.250926 0.721464 Na\n0.721536 0.749128 0.776314 Na\n0.278529 0.250931 0.223662 Na\n0.752136 0.623716 0.247900 Ni\n0.248076 0.376130 0.751919 Ni\n0.251678 0.876191 0.748469 Ni\n0.748381 0.123818 0.252001 Ni\n0.082433 0.862668 0.917552 O\n0.582518 0.636036 0.417489 O\n0.417570 0.363939 0.582493 O\n0.917357 0.137364 0.082598 O\n0.420524 0.886394 0.579379 O\n0.579249 0.113639 0.420754 O\n0.079141 0.384677 0.920955 O\n0.920942 0.615312 0.078994 O\n",
"nsites": 24,
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"elements": [
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"Na",
"Ni",
"O"
],
"chemical_system": "K-Na-Ni-O",
"density": 2.8192761273356894,
"density_atomic": 0.05795553494241824,
"volume": 414.110576735168,
"volume_molar": 10.39096743043318,
"formula_full": "K4 Na8 Ni4 O8",
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"formula_anonymous": "ABC2D2",
"energy": -106.21420567,
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{
"id": "mp-645346",
"created_at": "2022-09-04T14:46:23.235382Z",
"structure_string": "K12 Cr4 C24 N24\n1.0\n8.543963 0.000000 0.000000\n0.000000 10.618660 0.000000\n0.000000 0.000000 13.715182\nK Cr C N\n12 4 24 24\ndirect\n0.873798 0.267150 0.502064 K\n0.370303 0.000000 0.250000 K\n0.870303 0.500000 0.250000 K\n0.129697 0.500000 0.750000 K\n0.626202 0.767150 0.497936 K\n0.629697 0.000000 0.750000 K\n0.126202 0.267150 0.002064 K\n0.626202 0.232850 0.002064 K\n0.373798 0.767150 0.997936 K\n0.873798 0.732850 0.997936 K\n0.126202 0.732850 0.497936 K\n0.373798 0.232850 0.502064 K\n0.875391 0.000000 0.250000 Cr\n0.624609 0.500000 0.750000 Cr\n0.375391 0.500000 0.250000 Cr\n0.124609 0.000000 0.750000 Cr\n0.955593 0.944125 0.652060 C\n0.203434 0.556226 0.154444 C\n0.796566 0.443774 0.845556 C\n0.544407 0.444125 0.347940 C\n0.455593 0.444125 0.847940 C\n0.624773 0.675449 0.813982 C\n0.875227 0.824551 0.313982 C\n0.044407 0.944125 0.152060 C\n0.375227 0.324551 0.186018 C\n0.044407 0.055875 0.347940 C\n0.124773 0.824551 0.813982 C\n0.296566 0.056226 0.845556 C\n0.624773 0.324551 0.686018 C\n0.124773 0.175449 0.686018 C\n0.703434 0.943774 0.154444 C\n0.955593 0.055875 0.847940 C\n0.875227 0.175449 0.186018 C\n0.296566 0.943774 0.654444 C\n0.455593 0.555875 0.652060 C\n0.203434 0.443774 0.345556 C\n0.375227 0.675449 0.313982 C\n0.796566 0.556226 0.654444 C\n0.703434 0.056226 0.345556 C\n0.544407 0.555875 0.152060 C\n0.100815 0.585857 0.101948 N\n0.600815 0.085857 0.398052 N\n0.140708 0.090165 0.403580 N\n0.359292 0.590165 0.596420 N\n0.600815 0.914143 0.101948 N\n0.640708 0.409835 0.403580 N\n0.399185 0.085857 0.898052 N\n0.140708 0.909835 0.096420 N\n0.874606 0.726072 0.353066 N\n0.399185 0.914143 0.601948 N\n0.100815 0.414143 0.398052 N\n0.359292 0.409835 0.903580 N\n0.859292 0.090165 0.903580 N\n0.125394 0.726072 0.853066 N\n0.374606 0.773928 0.353066 N\n0.374606 0.226072 0.146934 N\n0.899185 0.585857 0.601948 N\n0.859292 0.909835 0.596420 N\n0.640708 0.590165 0.096420 N\n0.899185 0.414143 0.898052 N\n0.625394 0.773928 0.853066 N\n0.125394 0.273928 0.646934 N\n0.874606 0.273928 0.146934 N\n0.625394 0.226072 0.646934 N\n",
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"formula_full": "K12 Cr4 C24 N24",
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"spacegroup": 60
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{
"id": "mp-28380",
"created_at": "2022-09-04T14:46:26.105502Z",
"structure_string": "Rb12 Tl4 O12\n1.0\n7.279628 0.000000 0.000000\n0.000000 7.943909 0.000000\n0.000000 0.823786 11.706035\nRb Tl O\n12 4 12\ndirect\n0.868470 0.937076 0.655936 Rb\n0.631530 0.937076 0.155936 Rb\n0.177127 0.354663 0.577460 Rb\n0.301157 0.631031 0.310220 Rb\n0.801157 0.368969 0.189780 Rb\n0.698843 0.368969 0.689780 Rb\n0.198843 0.631031 0.810220 Rb\n0.322873 0.354663 0.077460 Rb\n0.822873 0.645337 0.422540 Rb\n0.677127 0.645337 0.922540 Rb\n0.368470 0.062924 0.844064 Rb\n0.131530 0.062924 0.344064 Rb\n0.406865 0.833540 0.569201 Tl\n0.593135 0.166460 0.430799 Tl\n0.093135 0.833540 0.069201 Tl\n0.906865 0.166460 0.930799 Tl\n0.934458 0.689338 0.195683 O\n0.960831 0.891616 0.895179 O\n0.460831 0.108384 0.604821 O\n0.364997 0.740607 0.037463 O\n0.864997 0.259393 0.462537 O\n0.635003 0.259393 0.962537 O\n0.135003 0.740607 0.537463 O\n0.565542 0.689338 0.695683 O\n0.039169 0.108384 0.104821 O\n0.065542 0.310662 0.804317 O\n0.434458 0.310662 0.304317 O\n0.539169 0.891616 0.395179 O\n",
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"formula_full": "Rb12 Tl4 O12",
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{
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"created_at": "2022-09-04T14:46:22.641793Z",
"structure_string": "Sr1 Au5\n1.0\n2.862672 -4.958293 0.000000\n2.862672 4.958293 0.000000\n0.000000 0.000000 4.675097\nSr Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.333333 0.666667 0.000000 Au\n",
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{
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{
"id": "mp-29082",
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{
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]
}