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{
"id": "mp-1182810",
"created_at": "2022-09-04T14:47:05.884729Z",
"structure_string": "Cd4 Se8 O36\n1.0\n8.211145 0.000000 -1.404424\n0.000000 5.422919 0.000000\n1.424567 0.000000 20.255500\nCd Se O\n4 8 36\ndirect\n0.255648 0.769967 0.010912 Cd\n0.755648 0.730033 0.510912 Cd\n0.744352 0.230033 0.989088 Cd\n0.244352 0.269967 0.489088 Cd\n0.493642 0.204544 0.119634 Se\n0.993642 0.295456 0.619634 Se\n0.506358 0.795456 0.880366 Se\n0.006358 0.704544 0.380366 Se\n0.902771 0.711213 0.886497 Se\n0.402771 0.788787 0.386497 Se\n0.097229 0.288787 0.113503 Se\n0.597229 0.211213 0.613503 Se\n0.352867 0.434410 0.958480 O\n0.852867 0.065590 0.458480 O\n0.647133 0.565590 0.041520 O\n0.147133 0.934410 0.541520 O\n0.383743 0.938011 0.926329 O\n0.883743 0.561989 0.426329 O\n0.616257 0.061989 0.073671 O\n0.116257 0.438011 0.573671 O\n0.486333 0.448874 0.927038 O\n0.986333 0.051126 0.427038 O\n0.513667 0.551126 0.072962 O\n0.013667 0.948874 0.572962 O\n0.336445 0.247160 0.788220 O\n0.836445 0.252840 0.288220 O\n0.663555 0.752840 0.211780 O\n0.163555 0.747160 0.711780 O\n0.877004 0.424140 0.913024 O\n0.377004 0.075860 0.413024 O\n0.122996 0.575860 0.086976 O\n0.622996 0.924140 0.586976 O\n0.702585 0.877294 0.920135 O\n0.202585 0.622706 0.420135 O\n0.297415 0.122706 0.079865 O\n0.797415 0.377294 0.579865 O\n0.031231 0.860721 0.940273 O\n0.531231 0.639279 0.440273 O\n0.968769 0.139279 0.059727 O\n0.468769 0.360721 0.559727 O\n0.894018 0.719190 0.711783 O\n0.394018 0.780810 0.211783 O\n0.105982 0.280810 0.288217 O\n0.605982 0.219190 0.788217 O\n0.035658 0.794048 0.742362 O\n0.535658 0.705952 0.242362 O\n0.964342 0.205952 0.257638 O\n0.464342 0.294048 0.757638 O\n",
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],
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"volume": 912.794097070803,
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"formula_full": "Cd4 Se8 O36",
"formula_reduced": "CdSe2O9",
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"updated_at": "2021-11-28T01:37:54.191000Z",
"spacegroup": 14
},
{
"id": "mp-1078355",
"created_at": "2022-09-04T14:47:03.363227Z",
"structure_string": "Sc3 Ni3 Sn3\n1.0\n3.608924 -6.250840 0.000000\n3.608924 6.250840 0.000000\n0.000000 0.000000 3.554103\nSc Ni Sn\n3 3 3\ndirect\n0.605514 0.000000 0.000000 Sc\n0.000000 0.605514 0.000000 Sc\n0.394486 0.394486 0.000000 Sc\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n0.270656 0.000000 0.500000 Sn\n0.000000 0.270656 0.500000 Sn\n0.729344 0.729344 0.500000 Sn\n",
"nsites": 9,
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"elements": [
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"density": 6.9079557886451175,
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"volume": 160.35264368884347,
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"formula_full": "Sc3 Ni3 Sn3",
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"formula_anonymous": "ABC",
"energy": -54.1015167,
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"updated_at": "2021-11-28T01:37:54.192000Z",
"spacegroup": 189
},
{
"id": "mp-6942",
"created_at": "2022-09-04T14:47:08.573190Z",
"structure_string": "Ho4 Cd2 S8\n1.0\n0.000000 5.631697 5.631697\n5.631697 0.000000 5.631697\n5.631697 5.631697 0.000000\nHo Cd S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.125000 0.625000 0.125000 Ho\n0.125000 0.125000 0.625000 Ho\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.367295 0.367295 0.367295 S\n0.351886 0.882705 0.882705 S\n0.882705 0.882705 0.351886 S\n0.882705 0.351886 0.882705 S\n0.367295 0.367295 0.898114 S\n0.367295 0.898114 0.367295 S\n0.882705 0.882705 0.882705 S\n0.898114 0.367295 0.367295 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Ho-S",
"density": 5.304091285243218,
"density_atomic": 0.03919044530863128,
"volume": 357.22992912552206,
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"formula_full": "Ho4 Cd2 S8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:54.196000Z",
"spacegroup": 227
},
{
"id": "mp-11919",
"created_at": "2022-09-04T14:47:07.388178Z",
"structure_string": "Sr2 Be4 N4\n1.0\n-2.809978 2.809978 3.816712\n2.809978 -2.809978 3.816712\n2.809978 2.809978 -3.816712\nSr Be N\n2 4 4\ndirect\n0.750000 0.750000 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.127285 0.627285 0.754570 Be\n0.627285 0.872715 0.500000 Be\n0.872715 0.372715 0.245430 Be\n0.372715 0.127285 0.500000 Be\n0.167828 0.332172 0.500000 N\n0.667828 0.167828 0.835655 N\n0.332172 0.832172 0.164345 N\n0.832172 0.667828 0.500000 N\n",
"nsites": 10,
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"elements": [
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"Be",
"N"
],
"chemical_system": "Be-N-Sr",
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"density_atomic": 0.08295542236671435,
"volume": 120.54667090710244,
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"formula_full": "Sr2 Be4 N4",
"formula_reduced": "Sr(BeN)2",
"formula_anonymous": "AB2C2",
"energy": -63.67528218,
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"updated_at": "2021-11-28T01:37:54.198000Z",
"spacegroup": 140
},
{
"id": "mp-1199110",
"created_at": "2022-09-04T14:47:03.636360Z",
"structure_string": "Si4 H36 C12 N8 Cl12\n1.0\n11.739980 0.000000 0.000000\n0.000000 7.616994 0.000000\n0.000000 2.888331 10.535095\nSi H C N Cl\n4 36 12 8 12\ndirect\n0.304863 0.722378 0.254672 Si\n0.804863 0.277622 0.245328 Si\n0.695137 0.277622 0.745328 Si\n0.195137 0.722378 0.754672 Si\n0.419997 0.847715 0.458076 H\n0.919997 0.152285 0.041924 H\n0.580003 0.152285 0.541924 H\n0.080003 0.847715 0.958076 H\n0.319783 0.022401 0.456831 H\n0.819783 0.977599 0.043169 H\n0.680217 0.977599 0.543169 H\n0.180217 0.022401 0.956831 H\n0.447343 0.072656 0.363643 H\n0.947343 0.927344 0.136357 H\n0.552657 0.927344 0.636357 H\n0.052657 0.072656 0.863643 H\n0.109481 0.033893 0.295858 H\n0.609481 0.966107 0.204142 H\n0.890519 0.966107 0.704142 H\n0.390519 0.033893 0.795858 H\n0.196136 0.221629 0.309298 H\n0.696136 0.778371 0.190702 H\n0.803864 0.778371 0.690702 H\n0.303864 0.221629 0.809298 H\n0.125262 0.229774 0.163793 H\n0.625262 0.770226 0.336207 H\n0.874738 0.770226 0.836207 H\n0.374738 0.229774 0.663793 H\n0.383315 0.277275 0.178378 H\n0.883315 0.722725 0.321622 H\n0.616685 0.722725 0.821622 H\n0.116685 0.277275 0.678378 H\n0.412725 0.124607 0.081974 H\n0.912725 0.875393 0.418026 H\n0.587275 0.875393 0.918026 H\n0.087275 0.124607 0.581974 H\n0.298286 0.283636 0.042572 H\n0.798286 0.716364 0.457428 H\n0.701714 0.716364 0.957428 H\n0.201714 0.283636 0.542572 H\n0.379987 0.970780 0.397570 C\n0.879987 0.029220 0.102430 C\n0.620013 0.029220 0.602430 C\n0.120013 0.970780 0.897570 C\n0.169341 0.139316 0.244905 C\n0.669341 0.860684 0.255095 C\n0.830659 0.860684 0.755095 C\n0.330659 0.139316 0.744905 C\n0.344799 0.192545 0.121369 C\n0.844799 0.807455 0.378631 C\n0.655201 0.807455 0.878631 C\n0.155201 0.192545 0.621369 C\n0.323165 0.921474 0.292519 N\n0.823165 0.078526 0.207481 N\n0.676835 0.078526 0.707481 N\n0.176835 0.921474 0.792519 N\n0.265678 0.055901 0.195671 N\n0.765678 0.944099 0.304329 N\n0.734322 0.944099 0.804329 N\n0.234322 0.055901 0.695671 N\n0.374953 0.720065 0.082210 Cl\n0.874953 0.279935 0.417790 Cl\n0.625047 0.279935 0.917790 Cl\n0.125047 0.720065 0.582210 Cl\n0.137396 0.645904 0.247488 Cl\n0.637396 0.354096 0.252512 Cl\n0.862604 0.354096 0.752512 Cl\n0.362604 0.645904 0.747488 Cl\n0.384186 0.517749 0.389588 Cl\n0.884186 0.482251 0.110412 Cl\n0.615814 0.482251 0.610412 Cl\n0.115814 0.517749 0.889588 Cl\n",
"nsites": 72,
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"elements": [
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"C",
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],
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"density": 1.463411214852372,
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"volume": 942.0835635329,
"volume_molar": 7.879666426774342,
"formula_full": "Si4 H36 C12 N8 Cl12",
"formula_reduced": "SiH9C3N2Cl3",
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"spacegroup": 14
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{
"id": "mp-1019534",
"created_at": "2022-09-04T14:47:01.457740Z",
"structure_string": "Ba4 Al16 O28\n1.0\n5.631273 0.000000 0.000000\n0.000000 9.281500 0.000000\n0.000000 0.000000 12.948006\nBa Al O\n4 16 28\ndirect\n0.874468 0.549077 0.750000 Ba\n0.625532 0.049077 0.250000 Ba\n0.374468 0.950923 0.750000 Ba\n0.125532 0.450923 0.250000 Ba\n0.321526 0.663867 0.574375 Al\n0.321526 0.663867 0.925625 Al\n0.178474 0.163867 0.425625 Al\n0.178474 0.163867 0.074375 Al\n0.821526 0.836133 0.574375 Al\n0.821526 0.836133 0.925625 Al\n0.678474 0.336133 0.425625 Al\n0.678474 0.336133 0.074375 Al\n0.129359 0.816030 0.373045 Al\n0.129359 0.816030 0.126955 Al\n0.370641 0.316030 0.626955 Al\n0.370641 0.316030 0.873045 Al\n0.629359 0.683970 0.373045 Al\n0.629359 0.683970 0.126955 Al\n0.870641 0.183970 0.626955 Al\n0.870641 0.183970 0.873045 Al\n0.837026 0.808697 0.435704 O\n0.837026 0.808697 0.064296 O\n0.662974 0.308697 0.564296 O\n0.662974 0.308697 0.935704 O\n0.337026 0.691303 0.435704 O\n0.337026 0.691303 0.064296 O\n0.162974 0.191303 0.564296 O\n0.162974 0.191303 0.935704 O\n0.259015 0.489300 0.615581 O\n0.259015 0.489300 0.884419 O\n0.240985 0.989300 0.384419 O\n0.240985 0.989300 0.115581 O\n0.093356 0.773900 0.623704 O\n0.093356 0.773900 0.876296 O\n0.406644 0.273900 0.376296 O\n0.406644 0.273900 0.123704 O\n0.593356 0.726100 0.623704 O\n0.593356 0.726100 0.876296 O\n0.906644 0.226100 0.376296 O\n0.906644 0.226100 0.123704 O\n0.740985 0.510700 0.384419 O\n0.740985 0.510700 0.115581 O\n0.759015 0.010700 0.615581 O\n0.759015 0.010700 0.884419 O\n0.561161 0.751446 0.250000 O\n0.938839 0.251446 0.750000 O\n0.061161 0.748554 0.250000 O\n0.438839 0.248554 0.750000 O\n",
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{
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{
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"structure_string": "Bi2 Pd3 Pt1 O8\n1.0\n5.797123 0.017761 -0.599157\n-2.599413 4.997314 -2.567988\n0.043698 -0.033136 6.515591\nBi Pd Pt O\n2 3 1 8\ndirect\n0.862261 0.238029 0.644805 Bi\n0.137739 0.761971 0.355195 Bi\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pt\n0.645817 0.398657 0.226395 O\n0.354183 0.601343 0.773605 O\n0.874603 0.645026 0.991216 O\n0.125397 0.354974 0.008784 O\n0.517216 0.863446 0.241981 O\n0.482784 0.136554 0.758019 O\n0.838864 0.860881 0.642968 O\n0.161136 0.139119 0.357032 O\n",
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