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{
"id": "mp-1196563",
"created_at": "2022-09-04T14:48:12.384626Z",
"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
"nsites": 150,
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"elements": [
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"B",
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],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
"volume_molar": 5.640650917043575,
"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
"energy_per_atom": -9.8744184514,
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"energy_uncorrected": -1419.33276771,
"band_gap": 2.3766,
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"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"id": "mp-1022081",
"created_at": "2022-09-04T14:48:12.420248Z",
"structure_string": "Mg6 Co1 C1\n1.0\n4.070075 -4.527124 0.000000\n4.070075 4.527124 0.000000\n0.000000 0.000000 3.835783\nMg Co C\n6 1 1\ndirect\n0.395237 0.109158 0.500000 Mg\n0.890842 0.604763 0.500000 Mg\n0.203788 0.435002 0.000000 Mg\n0.564998 0.796212 0.000000 Mg\n0.713128 0.286872 0.000000 Mg\n0.090989 0.909011 0.000000 Mg\n0.896832 0.103168 0.500000 Co\n0.244190 0.755810 0.500000 C\n",
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"elements": [
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],
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"density": 2.546520933070243,
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"volume": 141.3542361234606,
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"formula_full": "Mg6 Co1 C1",
"formula_reduced": "Mg6CoC",
"formula_anonymous": "ABC6",
"energy": -22.81974421,
"energy_per_atom": -2.85246802625,
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"updated_at": "2021-11-28T01:38:34.027000Z",
"spacegroup": 38
},
{
"id": "mp-1236143",
"created_at": "2022-09-04T14:48:12.496030Z",
"structure_string": "Li1 Nb2 P2 O10\n1.0\n4.147202 -0.056400 -0.056400\n-0.086920 6.647371 0.107463\n-0.086920 0.107463 6.647371\nLi Nb P O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.242607 0.737656 0.737656 Nb\n0.757393 0.262344 0.262344 Nb\n0.500000 0.753144 0.246856 P\n0.500000 0.246856 0.753144 P\n0.704574 0.563548 0.248624 O\n0.718261 0.945176 0.241727 O\n0.193974 0.246857 0.246857 O\n0.806026 0.753143 0.753143 O\n0.718261 0.241727 0.945176 O\n0.704574 0.248624 0.563548 O\n0.295426 0.751376 0.436452 O\n0.281739 0.054824 0.758273 O\n0.295426 0.436452 0.751376 O\n0.281739 0.758273 0.054824 O\n",
"nsites": 15,
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"elements": [
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"P",
"O"
],
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"density": 3.760007502735877,
"density_atomic": 0.08190337093858743,
"volume": 183.14264514518285,
"volume_molar": 7.352738588153478,
"formula_full": "Li1 Nb2 P2 O10",
"formula_reduced": "LiNb2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -124.23377293,
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"spacegroup": 12
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{
"id": "mp-757478",
"created_at": "2022-09-04T14:48:12.496739Z",
"structure_string": "Li4 Mn3 Cr3 Fe2 O16\n1.0\n2.912755 5.061534 0.000000\n-2.912755 5.061534 0.000000\n0.000000 0.065967 9.542608\nLi Mn Cr Fe O\n4 3 3 2 16\ndirect\n0.668873 0.668873 0.892431 Li\n0.996862 0.996862 0.997819 Li\n0.998052 0.998052 0.496203 Li\n0.333721 0.333721 0.392052 Li\n0.829942 0.829942 0.215652 Mn\n0.169987 0.659545 0.715678 Mn\n0.659545 0.169987 0.715678 Mn\n0.340270 0.827787 0.213503 Cr\n0.827787 0.340270 0.213503 Cr\n0.169142 0.169142 0.715059 Cr\n0.664357 0.664357 0.492583 Fe\n0.332063 0.332063 0.994757 Fe\n0.323438 0.833038 0.602393 O\n0.517723 0.517723 0.332416 O\n0.671690 0.671690 0.105964 O\n0.995901 0.995901 0.309329 O\n0.996099 0.996099 0.810192 O\n0.833038 0.323438 0.602393 O\n0.519203 0.962515 0.332954 O\n0.962515 0.519203 0.332954 O\n0.159626 0.159626 0.103767 O\n0.836607 0.836607 0.605174 O\n0.038996 0.483344 0.832683 O\n0.483344 0.038996 0.832683 O\n0.337239 0.337239 0.609288 O\n0.161426 0.671459 0.103397 O\n0.481404 0.481404 0.833337 O\n0.671459 0.161426 0.103397 O\n",
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"elements": [
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],
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"density": 4.226964679819784,
"density_atomic": 0.09951185841542426,
"volume": 281.37350106668316,
"volume_molar": 6.0516815341342,
"formula_full": "Li4 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li4Mn3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.98026052,
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"updated_at": "2021-11-28T01:38:33.985000Z",
"spacegroup": 8
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{
"id": "mp-1020714",
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"structure_string": "Y16 Al4 Si4 N4 O32\n1.0\n10.497647 0.000000 0.000000\n0.000000 7.667135 0.000000\n0.000000 3.690351 10.355412\nY Al Si N O\n16 4 4 4 32\ndirect\n0.620006 0.173647 0.930486 Y\n0.120006 0.826353 0.569514 Y\n0.379994 0.826353 0.069514 Y\n0.879994 0.173647 0.430486 Y\n0.626910 0.656105 0.919547 Y\n0.126910 0.343895 0.580453 Y\n0.373090 0.343895 0.080453 Y\n0.873090 0.656105 0.419547 Y\n0.909291 0.470201 0.808386 Y\n0.409291 0.529799 0.691614 Y\n0.090709 0.529799 0.191614 Y\n0.590709 0.470201 0.308386 Y\n0.899332 0.979883 0.780027 Y\n0.399332 0.020117 0.719973 Y\n0.100668 0.020117 0.219973 Y\n0.600668 0.979883 0.280027 Y\n0.685818 0.264673 0.630855 Al\n0.185818 0.735327 0.869145 Al\n0.314182 0.735327 0.369145 Al\n0.814182 0.264673 0.130855 Al\n0.683410 0.846612 0.614969 Si\n0.183410 0.153388 0.885031 Si\n0.316590 0.153388 0.385031 Si\n0.816590 0.846612 0.114969 Si\n0.743920 0.050980 0.612423 N\n0.243920 0.949020 0.887577 N\n0.256080 0.949020 0.387577 N\n0.756080 0.050980 0.112423 N\n0.525943 0.283540 0.675557 O\n0.025943 0.716460 0.824443 O\n0.474057 0.716460 0.324443 O\n0.974057 0.283540 0.175557 O\n0.532185 0.804369 0.663534 O\n0.032185 0.195631 0.836466 O\n0.467815 0.195631 0.336466 O\n0.967815 0.804369 0.163534 O\n0.776234 0.256054 0.771543 O\n0.276234 0.743946 0.728457 O\n0.223766 0.743946 0.228457 O\n0.723766 0.256054 0.271543 O\n0.762005 0.692937 0.735838 O\n0.262005 0.307063 0.764162 O\n0.237995 0.307063 0.264162 O\n0.737995 0.692937 0.235838 O\n0.730869 0.423970 0.479905 O\n0.230869 0.576030 0.020095 O\n0.269131 0.576030 0.520095 O\n0.769131 0.423970 0.979905 O\n0.706246 0.823562 0.472562 O\n0.206246 0.176438 0.027438 O\n0.293754 0.176438 0.527438 O\n0.793754 0.823562 0.972562 O\n0.995165 0.568031 0.606155 O\n0.495165 0.431969 0.893845 O\n0.004835 0.431969 0.393845 O\n0.504835 0.568031 0.106155 O\n0.023122 0.073981 0.601948 O\n0.523122 0.926019 0.898052 O\n0.976878 0.926019 0.398052 O\n0.476878 0.073981 0.101948 O\n",
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"formula_full": "Y16 Al4 Si4 N4 O32",
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"energy": -544.46377545,
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"updated_at": "2021-11-28T01:38:28.008000Z",
"spacegroup": 14
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{
"id": "mp-1113440",
"created_at": "2022-09-04T14:48:12.380106Z",
"structure_string": "Cs2 Tm1 Ag1 Cl6\n1.0\n0.000000 5.401103 5.401103\n5.401103 0.000000 5.401103\n5.401103 5.401103 0.000000\nCs Tm Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Ag\n0.758248 0.241752 0.241752 Cl\n0.241752 0.241752 0.758248 Cl\n0.241752 0.758248 0.758248 Cl\n0.241752 0.758248 0.241752 Cl\n0.758248 0.241752 0.758248 Cl\n0.758248 0.758248 0.241752 Cl\n",
"nsites": 10,
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],
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"formula_full": "Cs2 Tm1 Ag1 Cl6",
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"energy": -42.3885164,
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{
"id": "mp-1207231",
"created_at": "2022-09-04T14:48:12.387626Z",
"structure_string": "Li1 In1 Ir1\n1.0\n-2.181869 -3.779109 0.000000\n-2.181869 3.779109 0.000000\n0.000000 0.000000 -2.904238\nLi In Ir\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 3,
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{
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