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{
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{
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{
"id": "mp-1207089",
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"structure_string": "Lu1 In1\n1.0\n3.503097 0.000000 0.000000\n0.000000 3.503097 0.000000\n0.000000 0.000000 4.103310\nLu In\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-1224004",
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"structure_string": "Ho2 Ga3 Cu1\n1.0\n2.186460 -3.787059 0.000000\n2.186460 3.787059 0.000000\n0.000000 0.000000 7.170240\nHo Ga Cu\n2 3 1\ndirect\n0.333333 0.666667 0.731138 Ho\n0.333333 0.666667 0.260373 Ho\n0.666667 0.333333 0.475216 Ga\n0.666667 0.333333 0.045987 Ga\n0.000000 0.000000 0.949910 Ga\n0.000000 0.000000 0.537375 Cu\n",
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"formula_full": "Ho2 Ga3 Cu1",
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{
"id": "mp-557154",
"created_at": "2022-09-04T14:39:49.335860Z",
"structure_string": "Na16 Ga16 O32\n1.0\n5.398047 0.000000 0.000000\n0.000000 10.782527 0.000000\n0.000000 0.000000 14.909757\nNa Ga O\n16 16 32\ndirect\n0.280149 0.484222 0.436939 Na\n0.185376 0.726842 0.810456 Na\n0.219851 0.515778 0.936939 Na\n0.185376 0.773158 0.310456 Na\n0.280149 0.015778 0.936939 Na\n0.814624 0.273158 0.189544 Na\n0.780149 0.015778 0.563061 Na\n0.719851 0.515778 0.563061 Na\n0.780149 0.484222 0.063061 Na\n0.314624 0.273158 0.310456 Na\n0.719851 0.984222 0.063061 Na\n0.814624 0.226842 0.689544 Na\n0.685376 0.726842 0.689544 Na\n0.219851 0.984222 0.436939 Na\n0.685376 0.773158 0.189544 Na\n0.314624 0.226842 0.810456 Na\n0.195758 0.722603 0.562091 Ga\n0.195758 0.777397 0.062091 Ga\n0.803309 0.524590 0.312897 Ga\n0.695758 0.777397 0.437909 Ga\n0.696691 0.024590 0.312897 Ga\n0.196691 0.024590 0.187103 Ga\n0.695758 0.722603 0.937909 Ga\n0.804242 0.277397 0.437909 Ga\n0.696691 0.475410 0.812897 Ga\n0.803309 0.975410 0.812897 Ga\n0.196691 0.475410 0.687103 Ga\n0.303309 0.524590 0.187103 Ga\n0.304242 0.277397 0.062091 Ga\n0.303309 0.975410 0.687103 Ga\n0.304242 0.222603 0.562091 Ga\n0.804242 0.222603 0.937909 Ga\n0.276880 0.804680 0.668319 O\n0.133428 0.020533 0.791074 O\n0.366572 0.520533 0.791074 O\n0.866572 0.520533 0.708926 O\n0.792990 0.942836 0.417649 O\n0.633428 0.479467 0.208926 O\n0.207010 0.442836 0.082351 O\n0.352100 0.727729 0.956423 O\n0.792990 0.557164 0.917649 O\n0.366572 0.979467 0.291074 O\n0.852100 0.772271 0.043577 O\n0.647900 0.272271 0.043577 O\n0.647900 0.227729 0.543577 O\n0.223120 0.195320 0.168319 O\n0.707010 0.057164 0.917649 O\n0.707010 0.442836 0.417649 O\n0.852100 0.727729 0.543577 O\n0.633428 0.020533 0.708926 O\n0.276880 0.695320 0.168319 O\n0.776880 0.804680 0.831681 O\n0.723120 0.195320 0.331681 O\n0.207010 0.057164 0.582351 O\n0.352100 0.772271 0.456423 O\n0.147900 0.272271 0.456423 O\n0.292990 0.942836 0.082351 O\n0.147900 0.227729 0.956423 O\n0.133428 0.479467 0.291074 O\n0.776880 0.695320 0.331681 O\n0.866572 0.979467 0.208926 O\n0.723120 0.304680 0.831681 O\n0.223120 0.304680 0.668319 O\n0.292990 0.557164 0.582351 O\n",
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"formula_full": "Na16 Ga16 O32",
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"spacegroup": 61
},
{
"id": "mp-1517628",
"created_at": "2022-09-04T14:39:49.344371Z",
"structure_string": "Ba1 Ca1 Ce1 Zr1 O6\n1.0\n0.000000 -4.326130 -4.326130\n4.326130 -0.000000 -4.326130\n4.326130 -4.326130 0.000000\nBa Ca Ce Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743289 0.256711 0.256711 O\n0.256711 0.743289 0.743289 O\n0.743289 0.256711 0.743289 O\n0.256711 0.743289 0.256711 O\n0.743289 0.743289 0.256711 O\n0.256711 0.256711 0.743289 O\n",
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"formula_full": "Ba1 Ca1 Ce1 Zr1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-675120",
"created_at": "2022-09-04T14:39:49.346510Z",
"structure_string": "Cu4 Si2 Te6\n1.0\n6.336089 3.648028 0.000000\n-6.336089 3.648028 0.000000\n0.000000 2.398593 6.902322\nCu Si Te\n4 2 6\ndirect\n0.166179 0.991342 0.003897 Cu\n0.843014 0.337724 0.000939 Cu\n0.991342 0.166179 0.503897 Cu\n0.337724 0.843014 0.500939 Cu\n0.514805 0.680761 0.987400 Si\n0.680761 0.514805 0.487400 Si\n0.544113 0.369958 0.874429 Te\n0.885311 0.048271 0.877096 Te\n0.048271 0.885311 0.377096 Te\n0.216702 0.707877 0.872675 Te\n0.369958 0.544113 0.374429 Te\n0.707877 0.216702 0.372675 Te\n",
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068472 -0.001118 0.004179\n-2.527925 1.468122 8.009460\n0.001934 -8.785832 -0.003582\nLi Mn P O\n4 4 4 16\ndirect\n0.218575 0.436195 0.072637 Li\n0.718621 0.436318 0.572646 Li\n0.644555 0.290321 0.215088 Li\n0.144578 0.290298 0.715116 Li\n0.519856 0.039343 0.506367 Mn\n0.343392 0.687135 0.781273 Mn\n0.019794 0.039381 0.006363 Mn\n0.843213 0.687000 0.281255 Mn\n0.298709 0.597028 0.432723 P\n0.798683 0.596946 0.932686 P\n0.064586 0.129559 0.355067 P\n0.564587 0.129564 0.855074 P\n0.968417 0.936599 0.323321 O\n0.468375 0.936629 0.823345 O\n0.395307 0.789924 0.464495 O\n0.895268 0.789856 0.964473 O\n0.427543 0.535540 0.281225 O\n0.927608 0.535490 0.781199 O\n0.386726 0.190397 0.374183 O\n0.886758 0.190435 0.874244 O\n0.435471 0.190931 0.006534 O\n0.935477 0.190976 0.506478 O\n0.900477 0.536134 0.072958 O\n0.400510 0.536238 0.572969 O\n0.976573 0.536283 0.413668 O\n0.476497 0.536196 0.913643 O\n0.962706 0.190253 0.214741 O\n0.462735 0.190213 0.714764 O\n",
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{
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"structure_string": "Y16 In4 Ir4\n1.0\n0.000000 6.876174 6.876174\n6.876174 0.000000 6.876174\n6.876174 6.876174 0.000000\nY In Ir\n16 4 4\ndirect\n0.808399 0.191601 0.808399 Y\n0.940361 0.559639 0.559639 Y\n0.559639 0.940361 0.559639 Y\n0.808399 0.191601 0.191601 Y\n0.191601 0.808399 0.191601 Y\n0.348733 0.953802 0.348733 Y\n0.940361 0.940361 0.559639 Y\n0.559639 0.940361 0.940361 Y\n0.191601 0.808399 0.808399 Y\n0.348733 0.348733 0.953802 Y\n0.559639 0.559639 0.940361 Y\n0.348733 0.348733 0.348733 Y\n0.191601 0.191601 0.808399 Y\n0.808399 0.808399 0.191601 Y\n0.940361 0.559639 0.940361 Y\n0.953802 0.348733 0.348733 Y\n0.583149 0.583149 0.583149 In\n0.583149 0.250554 0.583149 In\n0.583149 0.583149 0.250554 In\n0.250554 0.583149 0.583149 In\n0.141003 0.141003 0.576991 Ir\n0.576991 0.141003 0.141003 Ir\n0.141003 0.576991 0.141003 Ir\n0.141003 0.141003 0.141003 Ir\n",
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{
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"structure_string": "Fe4 S16 N16 Cl12\n1.0\n11.798933 0.000000 0.000000\n0.000000 7.102444 0.000000\n0.000000 1.343752 14.437561\nFe S N Cl\n4 16 16 12\ndirect\n0.403707 0.230524 0.238741 Fe\n0.096293 0.230524 0.738741 Fe\n0.596293 0.769476 0.761259 Fe\n0.903707 0.769476 0.261259 Fe\n0.646292 0.733627 0.175804 S\n0.381440 0.208341 0.537387 S\n0.146292 0.266373 0.324196 S\n0.192051 0.500617 0.890735 S\n0.298983 0.962197 0.971600 S\n0.701017 0.037803 0.028400 S\n0.798983 0.037803 0.528400 S\n0.881440 0.791659 0.962613 S\n0.118560 0.208341 0.037387 S\n0.692051 0.499383 0.609265 S\n0.201017 0.962197 0.471600 S\n0.353708 0.266373 0.824196 S\n0.307949 0.500617 0.390735 S\n0.853708 0.733627 0.675804 S\n0.807949 0.499383 0.109265 S\n0.618560 0.791659 0.462613 S\n0.860210 0.591506 0.014431 N\n0.868149 0.914298 0.603295 N\n0.825451 0.973298 0.001060 N\n0.631851 0.914298 0.103295 N\n0.368149 0.085702 0.896705 N\n0.717718 0.664231 0.681934 N\n0.174549 0.026702 0.998940 N\n0.325451 0.026702 0.498940 N\n0.674549 0.973298 0.501060 N\n0.131851 0.085702 0.396705 N\n0.360210 0.408494 0.485569 N\n0.782282 0.664231 0.181934 N\n0.217718 0.335769 0.818066 N\n0.139790 0.408494 0.985569 N\n0.639790 0.591506 0.514431 N\n0.282282 0.335769 0.318066 N\n0.599058 0.621325 0.900579 Cl\n0.099058 0.378675 0.599421 Cl\n0.862658 0.069839 0.264099 Cl\n0.900942 0.621325 0.400579 Cl\n0.400942 0.378675 0.099421 Cl\n0.436499 0.717313 0.691712 Cl\n0.936499 0.282687 0.808288 Cl\n0.137342 0.930161 0.735901 Cl\n0.637342 0.069839 0.764099 Cl\n0.563501 0.282687 0.308288 Cl\n0.362658 0.930161 0.235901 Cl\n0.063501 0.717313 0.191712 Cl\n",
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"formula_full": "Fe4 S16 N16 Cl12",
"formula_reduced": "FeS4N4Cl3",
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"updated_at": "2021-11-28T01:34:39.710000Z",
"spacegroup": 14
},
{
"id": "mp-12459",
"created_at": "2022-09-04T14:39:49.361835Z",
"structure_string": "Ag6 P2 S8\n1.0\n6.616140 0.000000 0.000000\n0.000000 6.919241 0.000000\n0.000000 0.000000 7.758034\nAg P S\n6 2 8\ndirect\n0.924494 0.809917 0.265187 Ag\n0.424494 0.190083 0.234813 Ag\n0.424494 0.190083 0.765187 Ag\n0.924494 0.809917 0.734813 Ag\n0.392458 0.640607 0.500000 Ag\n0.892458 0.359393 0.000000 Ag\n0.404162 0.687673 0.000000 P\n0.904162 0.312327 0.500000 P\n0.303785 0.832899 0.780071 S\n0.803785 0.167101 0.719929 S\n0.783622 0.589252 0.500000 S\n0.283622 0.410748 0.000000 S\n0.803785 0.167101 0.280071 S\n0.303785 0.832899 0.219929 S\n0.716102 0.690689 0.000000 S\n0.216102 0.309311 0.500000 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-P-S",
"density": 4.515086120942675,
"density_atomic": 0.04505107516413225,
"volume": 355.152456222366,
"volume_molar": 13.367363016442663,
"formula_full": "Ag6 P2 S8",
"formula_reduced": "Ag3PS4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:34:43.087000Z",
"spacegroup": 31
},
{
"id": "mp-1073935",
"created_at": "2022-09-04T14:39:47.860866Z",
"structure_string": "Mg12 Si10\n1.0\n4.228059 0.000000 0.000000\n0.048900 6.860472 0.000000\n0.422589 0.501054 14.319435\nMg Si\n12 10\ndirect\n0.577312 0.377103 0.047668 Mg\n0.547598 0.822679 0.431266 Mg\n0.089821 0.231612 0.727455 Mg\n0.563588 0.987574 0.217591 Mg\n0.556520 0.474584 0.288948 Mg\n0.595618 0.505561 0.806263 Mg\n0.063264 0.999050 0.556223 Mg\n0.038240 0.505247 0.487849 Mg\n0.068986 0.648903 0.147615 Mg\n0.587805 0.043977 0.881679 Mg\n0.090116 0.689911 0.929120 Mg\n0.077139 0.045778 0.050727 Mg\n0.543691 0.222695 0.443156 Si\n0.593516 0.297653 0.609933 Si\n0.086429 0.306258 0.909099 Si\n0.061334 0.273300 0.196071 Si\n0.058323 0.768230 0.322447 Si\n0.460581 0.666092 0.610901 Si\n0.102261 0.762350 0.740475 Si\n0.054024 0.122006 0.352988 Si\n0.578632 0.790211 0.042665 Si\n0.601650 0.962885 0.696333 Si\n",
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"formula_full": "Mg12 Si10",
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"spacegroup": 1
}
]
}