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{
"id": "mp-1197293",
"created_at": "2022-09-04T14:45:55.122367Z",
"structure_string": "Sr4 Hg4 I16 O32\n1.0\n11.575392 0.000000 0.000000\n0.000000 6.939490 0.000000\n0.000000 0.000000 14.985134\nSr Hg I O\n4 4 16 32\ndirect\n0.761682 0.250000 0.066076 Sr\n0.738318 0.250000 0.566076 Sr\n0.238318 0.750000 0.933924 Sr\n0.261682 0.750000 0.433924 Sr\n0.177926 0.250000 0.318326 Hg\n0.322074 0.250000 0.818326 Hg\n0.822074 0.750000 0.681674 Hg\n0.677926 0.750000 0.181674 Hg\n0.476645 0.250000 0.014004 I\n0.023355 0.250000 0.514004 I\n0.523355 0.750000 0.985996 I\n0.976645 0.750000 0.485996 I\n0.392848 0.250000 0.502240 I\n0.107152 0.250000 0.002240 I\n0.607152 0.750000 0.497760 I\n0.892848 0.750000 0.997760 I\n0.952071 0.550729 0.256301 I\n0.547929 0.949271 0.756301 I\n0.047929 0.050729 0.743699 I\n0.452071 0.449271 0.243699 I\n0.047929 0.449271 0.743699 I\n0.452071 0.050729 0.243699 I\n0.952071 0.949271 0.256301 I\n0.547929 0.550729 0.756301 I\n0.978890 0.250000 0.073104 O\n0.521110 0.250000 0.573104 O\n0.021110 0.750000 0.926896 O\n0.478890 0.750000 0.426896 O\n0.812620 0.511779 0.177706 O\n0.687380 0.988221 0.677706 O\n0.187380 0.011779 0.822294 O\n0.312620 0.488221 0.322294 O\n0.187380 0.488221 0.822294 O\n0.312620 0.011779 0.322294 O\n0.812620 0.988221 0.177706 O\n0.687380 0.511779 0.677706 O\n0.686805 0.956995 0.454580 O\n0.813195 0.543005 0.954581 O\n0.313195 0.456995 0.545419 O\n0.186805 0.043005 0.045420 O\n0.313195 0.043005 0.545419 O\n0.186805 0.456995 0.045420 O\n0.686805 0.543005 0.454580 O\n0.813195 0.956995 0.954581 O\n0.586198 0.946258 0.066012 O\n0.913802 0.553742 0.566012 O\n0.413802 0.446258 0.933988 O\n0.086198 0.053742 0.433988 O\n0.413802 0.053742 0.933988 O\n0.086198 0.446258 0.433988 O\n0.586198 0.553742 0.066012 O\n0.913802 0.946258 0.566012 O\n0.073855 0.750000 0.322781 O\n0.426145 0.750000 0.822781 O\n0.926145 0.250000 0.677219 O\n0.573855 0.250000 0.177219 O\n",
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],
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"density": 5.097696840642573,
"density_atomic": 0.04652261676713264,
"volume": 1203.7156095562311,
"volume_molar": 12.944544349565758,
"formula_full": "Sr4 Hg4 I16 O32",
"formula_reduced": "SrHg(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -240.49748518,
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"updated_at": "2021-11-28T01:37:12.263000Z",
"spacegroup": 62
},
{
"id": "mp-554351",
"created_at": "2022-09-04T14:46:55.352459Z",
"structure_string": "Sr4 Hg8 Cl8 O8\n1.0\n7.164061 0.000000 0.000000\n0.000000 8.454036 0.000000\n0.000000 6.261600 9.984306\nSr Hg Cl O\n4 8 8 8\ndirect\n0.376352 0.651498 0.624586 Sr\n0.623648 0.348502 0.375414 Sr\n0.123648 0.651498 0.124586 Sr\n0.876352 0.348502 0.875414 Sr\n0.669779 0.895366 0.132178 Hg\n0.936660 0.735001 0.393392 Hg\n0.436660 0.264999 0.106608 Hg\n0.830221 0.895366 0.632178 Hg\n0.330221 0.104634 0.867822 Hg\n0.169779 0.104634 0.367822 Hg\n0.063340 0.264999 0.606608 Hg\n0.563340 0.735001 0.893392 Hg\n0.600040 0.954550 0.387517 Cl\n0.180992 0.587843 0.873132 Cl\n0.399960 0.045450 0.612483 Cl\n0.100040 0.045450 0.112483 Cl\n0.899960 0.954550 0.887517 Cl\n0.680992 0.412157 0.626868 Cl\n0.819008 0.412157 0.126868 Cl\n0.319008 0.587843 0.373132 Cl\n0.318070 0.349097 0.229816 O\n0.078599 0.826552 0.503112 O\n0.181930 0.349097 0.729816 O\n0.921401 0.173448 0.496888 O\n0.818070 0.650903 0.270184 O\n0.421401 0.826552 0.003112 O\n0.681930 0.650903 0.770184 O\n0.578599 0.173448 0.996888 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cl-Hg-O-Sr",
"density": 6.499394975827859,
"density_atomic": 0.04630381566781061,
"volume": 604.7017852886146,
"volume_molar": 13.005711674397622,
"formula_full": "Sr4 Hg8 Cl8 O8",
"formula_reduced": "SrHg2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -109.63685249,
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"energy_uncorrected": -99.22885249,
"band_gap": 1.6593999999999998,
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"updated_at": "2021-11-28T01:37:51.935000Z",
"spacegroup": 14
},
{
"id": "mp-1208845",
"created_at": "2022-09-04T14:40:54.183129Z",
"structure_string": "Sr4 Ho2 Bi2 O12\n1.0\n4.851657 0.000000 -3.403996\n0.000000 6.101610 0.000000\n4.868520 0.000000 6.934171\nSr Ho Bi O\n4 2 2 12\ndirect\n0.012883 0.452175 0.252318 Sr\n0.987117 0.547825 0.747682 Sr\n0.487117 0.952175 0.247682 Sr\n0.512883 0.047825 0.752318 Sr\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.905039 0.037754 0.243715 O\n0.094961 0.962246 0.756285 O\n0.594961 0.537754 0.256285 O\n0.405039 0.462246 0.743715 O\n0.198040 0.712791 0.053705 O\n0.801960 0.287209 0.946295 O\n0.301960 0.212791 0.446295 O\n0.698040 0.787209 0.553705 O\n0.291461 0.199875 0.046535 O\n0.708538 0.800125 0.953465 O\n0.208538 0.699875 0.453465 O\n0.791462 0.300125 0.546535 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Bi-Ho-O-Sr",
"density": 6.9929921566765705,
"density_atomic": 0.06527624755673646,
"volume": 306.39016102475114,
"volume_molar": 9.225623385850586,
"formula_full": "Sr4 Ho2 Bi2 O12",
"formula_reduced": "Sr2HoBiO6",
"formula_anonymous": "ABC2D6",
"energy": -140.37730473,
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"updated_at": "2021-11-28T01:35:01.272000Z",
"spacegroup": 14
},
{
"id": "mp-18089",
"created_at": "2022-09-04T14:45:13.963174Z",
"structure_string": "Sr4 Ho2 Cu6 Pb4 O16\n1.0\n5.454580 0.000000 0.000000\n0.000000 5.421791 0.000000\n0.000000 0.137100 15.929537\nSr Ho Cu Pb O\n4 2 6 4 16\ndirect\n0.000707 0.994233 0.220414 Sr\n0.999293 0.005767 0.779586 Sr\n0.500707 0.505767 0.779586 Sr\n0.499293 0.494233 0.220414 Sr\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Cu\n0.500869 0.997768 0.103041 Cu\n0.000869 0.502232 0.896959 Cu\n0.999131 0.497768 0.103041 Cu\n0.000000 0.000000 0.500000 Cu\n0.499131 0.002232 0.896959 Cu\n0.495121 0.004065 0.388314 Pb\n0.504879 0.995935 0.611686 Pb\n0.995121 0.495935 0.611686 Pb\n0.004879 0.504065 0.388314 Pb\n0.749528 0.752014 0.908418 O\n0.250472 0.247986 0.091582 O\n0.249566 0.251973 0.910365 O\n0.750434 0.748027 0.089635 O\n0.250434 0.751973 0.910365 O\n0.749566 0.248027 0.089635 O\n0.750472 0.252014 0.908418 O\n0.249528 0.747986 0.091582 O\n0.558338 0.546930 0.614609 O\n0.441662 0.453070 0.385391 O\n0.991087 0.492996 0.250662 O\n0.058338 0.953070 0.385391 O\n0.491087 0.007004 0.749338 O\n0.508913 0.992996 0.250662 O\n0.008913 0.507004 0.749338 O\n0.941662 0.046930 0.614609 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-Ho-O-Pb-Sr",
"density": 7.565784040109599,
"density_atomic": 0.06792704737315333,
"volume": 471.09363997834083,
"volume_molar": 8.865600659657286,
"formula_full": "Sr4 Ho2 Cu6 Pb4 O16",
"formula_reduced": "Sr2HoCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -200.95775431,
"energy_per_atom": -6.2799298221875,
"energy_above_hull": null,
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"energy_uncorrected": -189.96575431,
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"updated_at": "2021-11-28T01:36:54.771000Z",
"spacegroup": 14
},
{
"id": "mp-541325",
"created_at": "2022-09-04T14:40:44.077125Z",
"structure_string": "Sr4 Ho2 Ga2 Cu4 O14\n1.0\n-2.705015 2.754692 11.584331\n2.705015 -2.754692 11.584331\n2.705015 2.754692 -11.584331\nSr Ho Ga Cu O\n4 2 2 4 14\ndirect\n0.134812 0.651832 0.484468 Sr\n0.865188 0.349656 0.517020 Sr\n0.667364 0.151832 0.517020 Sr\n0.332636 0.849656 0.484468 Sr\n0.000000 0.499425 0.499425 Ho\n0.500000 0.999425 0.499425 Ho\n0.319107 0.287230 0.106337 Ga\n0.680893 0.787230 0.968123 Ga\n0.071816 0.070047 0.999700 Cu\n0.928184 0.927884 0.998231 Cu\n0.570347 0.570047 0.998231 Cu\n0.429653 0.427884 0.999700 Cu\n0.635152 0.139991 0.275143 O\n0.364848 0.639991 0.504838 O\n0.313586 0.812539 0.999297 O\n0.686414 0.685711 0.498953 O\n0.313242 0.312539 0.498953 O\n0.686758 0.185711 0.999297 O\n0.812030 0.310867 0.001421 O\n0.187970 0.189391 0.498837 O\n0.809446 0.810867 0.498837 O\n0.190554 0.689391 0.001421 O\n0.720269 0.647902 0.015402 O\n0.279731 0.295133 0.927634 O\n0.132501 0.147902 0.927634 O\n0.867499 0.795133 0.015402 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-Ga-Ho-O-Sr",
"density": 6.242197145506795,
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"volume": 345.28179040981854,
"volume_molar": 7.997444398895175,
"formula_full": "Sr4 Ho2 Ga2 Cu4 O14",
"formula_reduced": "Sr2HoGaCu2O7",
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"energy": -172.65725387,
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"updated_at": "2021-11-28T01:35:08.959000Z",
"spacegroup": 46
},
{
"id": "mp-1105394",
"created_at": "2022-09-04T14:45:35.983981Z",
"structure_string": "Sr4 Ho2 Mo2 O12\n1.0\n5.835543 0.000000 -0.037956\n0.000000 5.886056 0.000000\n-0.021582 0.000000 8.333324\nSr Ho Mo O\n4 2 2 12\ndirect\n0.495278 0.533617 0.251858 Sr\n0.995278 0.966383 0.751858 Sr\n0.504722 0.466383 0.748142 Sr\n0.004722 0.033617 0.248142 Sr\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.230698 0.805778 0.464378 O\n0.730698 0.694222 0.964378 O\n0.769302 0.194222 0.535622 O\n0.269302 0.305778 0.035622 O\n0.199030 0.778408 0.043036 O\n0.699030 0.721592 0.543036 O\n0.800970 0.221592 0.956964 O\n0.300970 0.278408 0.456964 O\n0.576865 0.980671 0.262406 O\n0.076865 0.519329 0.762406 O\n0.423135 0.019329 0.737594 O\n0.923135 0.480671 0.237594 O\n",
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],
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"formula_full": "Sr4 Ho2 Mo2 O12",
"formula_reduced": "Sr2HoMoO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:10.173000Z",
"spacegroup": 14
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{
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"created_at": "2022-09-04T14:48:09.727929Z",
"structure_string": "Sr4 Ho2 Ru2 O12\n1.0\n5.862911 0.000000 0.000000\n0.000000 5.805209 0.000000\n0.000000 5.752569 8.232379\nSr Ho Ru O\n4 2 2 12\ndirect\n0.035738 0.241113 0.750650 Sr\n0.535738 0.758887 0.749350 Sr\n0.464262 0.241113 0.250650 Sr\n0.964262 0.758887 0.249350 Sr\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.018865 0.308603 0.265208 O\n0.518865 0.691397 0.234792 O\n0.981135 0.691397 0.734792 O\n0.481135 0.308603 0.765208 O\n0.728192 0.842157 0.459772 O\n0.228192 0.157843 0.040228 O\n0.271808 0.157843 0.540228 O\n0.771808 0.842157 0.959772 O\n0.299202 0.767781 0.961777 O\n0.799202 0.232219 0.538223 O\n0.700798 0.232219 0.038223 O\n0.200798 0.767781 0.461777 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.3677831359810755,
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"volume": 280.19250735196414,
"volume_molar": 8.436793595854315,
"formula_full": "Sr4 Ho2 Ru2 O12",
"formula_reduced": "Sr2HoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -151.22901423,
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"spacegroup": 14
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{
"id": "mp-558039",
"created_at": "2022-09-04T14:41:15.016837Z",
"structure_string": "Sr4 Ho2 Sb2 O12\n1.0\n5.908070 0.000000 0.000000\n0.000000 5.859204 0.000000\n0.000000 5.831520 8.309703\nSr Ho Sb O\n4 2 2 12\ndirect\n0.468846 0.242427 0.250360 Sr\n0.968846 0.757573 0.249640 Sr\n0.531154 0.757573 0.749640 Sr\n0.031154 0.242427 0.750360 Sr\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.019817 0.311291 0.263585 O\n0.980183 0.688709 0.736415 O\n0.226704 0.158910 0.040590 O\n0.202388 0.766852 0.461320 O\n0.726704 0.841090 0.459410 O\n0.480183 0.311291 0.763585 O\n0.773296 0.841090 0.959410 O\n0.297612 0.766852 0.961320 O\n0.702388 0.233148 0.038680 O\n0.519817 0.688709 0.236415 O\n0.273296 0.158910 0.540590 O\n0.797612 0.233148 0.538680 O\n",
"nsites": 20,
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"density": 6.441492432460889,
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"volume": 287.6535599704361,
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"formula_full": "Sr4 Ho2 Sb2 O12",
"formula_reduced": "Sr2HoSbO6",
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"energy": -145.96869604,
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"updated_at": "2021-11-28T01:35:19.610000Z",
"spacegroup": 14
},
{
"id": "mp-1189408",
"created_at": "2022-09-04T14:39:17.812265Z",
"structure_string": "Sr4 Ho2 Ta2 O12\n1.0\n5.951545 0.000000 0.000000\n0.000000 5.824927 0.000000\n0.000000 5.805554 8.308161\nSr Ho Ta O\n4 2 2 12\ndirect\n0.458179 0.241492 0.747982 Sr\n0.541821 0.758508 0.252018 Sr\n0.958179 0.758508 0.752018 Sr\n0.041821 0.241492 0.247982 Sr\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.025453 0.315041 0.764553 O\n0.974547 0.684959 0.235447 O\n0.525453 0.684959 0.735447 O\n0.474547 0.315041 0.264553 O\n0.726334 0.849327 0.954254 O\n0.273666 0.150673 0.045746 O\n0.226334 0.150673 0.545746 O\n0.773666 0.849327 0.454254 O\n0.197557 0.763892 0.960707 O\n0.802443 0.236108 0.039293 O\n0.697557 0.236108 0.539293 O\n0.302443 0.763892 0.460707 O\n",
"nsites": 20,
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"elements": [
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],
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