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{
"id": "mp-1228199",
"created_at": "2022-09-04T14:44:22.922570Z",
"structure_string": "Ba4 Cr2 Mo1 W1 O12\n1.0\n4.083683 0.001668 4.076779\n0.001619 4.083206 4.076827\n-4.128170 -4.127542 8.196280\nBa Cr Mo W O\n4 2 1 1 12\ndirect\n0.877164 0.877148 0.368429 Ba\n0.122846 0.122845 0.631594 Ba\n0.372818 0.372862 0.881762 Ba\n0.627171 0.627141 0.118216 Ba\n0.251152 0.251103 0.246783 Cr\n0.748895 0.748888 0.753248 Cr\n0.999954 0.000008 0.999967 Mo\n0.499939 0.500012 0.499971 W\n0.621834 0.621831 0.618782 O\n0.378196 0.378176 0.381247 O\n0.378262 0.862079 0.381377 O\n0.621751 0.137889 0.618640 O\n0.862096 0.378238 0.381395 O\n0.137933 0.621766 0.618610 O\n0.876410 0.876432 0.869361 O\n0.123583 0.123553 0.130612 O\n0.876515 0.378572 0.868897 O\n0.123482 0.621455 0.131099 O\n0.378524 0.876559 0.868896 O\n0.621475 0.123442 0.131114 O\n",
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"formula_full": "Ba4 Cr2 Mo1 W1 O12",
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{
"id": "mp-561834",
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"structure_string": "Cs4 C1 O4\n1.0\n2.589393 6.796697 0.000000\n-2.589393 6.796697 0.000000\n0.000000 2.327004 7.252462\nCs C O\n4 1 4\ndirect\n0.454821 0.772725 0.182285 Cs\n0.802044 0.488650 0.633904 Cs\n0.511350 0.197956 0.366096 Cs\n0.227275 0.545179 0.817715 Cs\n0.998374 0.001626 0.500000 C\n0.229628 0.911636 0.559604 O\n0.782240 0.100851 0.650038 O\n0.088364 0.770372 0.440396 O\n0.899149 0.217760 0.349962 O\n",
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"density": 3.9525470249976853,
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"volume": 255.27679375623686,
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"formula_full": "Cs4 C1 O4",
"formula_reduced": "Cs4CO4",
"formula_anonymous": "AB4C4",
"energy": -46.68254857,
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"updated_at": "2021-11-28T01:36:37.145000Z",
"spacegroup": 5
},
{
"id": "mp-1200486",
"created_at": "2022-09-04T14:44:22.994984Z",
"structure_string": "Ba8 Sn4 Se20\n1.0\n0.000000 -9.071303 0.000000\n-8.775763 0.000000 3.731563\n-8.838288 0.000000 -9.041048\nBa Sn Se\n8 4 20\ndirect\n0.136958 0.744384 0.176367 Ba\n0.636958 0.755616 0.323633 Ba\n0.863042 0.255616 0.823633 Ba\n0.363042 0.244384 0.676367 Ba\n0.626244 0.309491 0.153918 Ba\n0.126244 0.190509 0.346082 Ba\n0.373756 0.690509 0.846082 Ba\n0.873756 0.809491 0.653918 Ba\n0.793291 0.355286 0.482314 Sn\n0.293291 0.144714 0.017686 Sn\n0.206709 0.644714 0.517686 Sn\n0.706709 0.855286 0.982314 Sn\n0.321843 0.498722 0.403965 Se\n0.821843 0.001278 0.096035 Se\n0.678157 0.501278 0.596035 Se\n0.178157 0.998722 0.903965 Se\n0.508172 0.679954 0.104199 Se\n0.008172 0.820046 0.395801 Se\n0.491828 0.320046 0.895801 Se\n0.991828 0.179954 0.604199 Se\n0.872792 0.487508 0.276262 Se\n0.372791 0.012492 0.223738 Se\n0.127209 0.512492 0.723738 Se\n0.627208 0.987508 0.776262 Se\n0.575631 0.197205 0.443117 Se\n0.075631 0.302795 0.056883 Se\n0.424369 0.802795 0.556883 Se\n0.924369 0.697205 0.943117 Se\n0.759586 0.040861 0.400250 Se\n0.259586 0.459139 0.099750 Se\n0.240414 0.959139 0.599750 Se\n0.740414 0.540861 0.900250 Se\n",
"nsites": 32,
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"elements": [
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"Sn",
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],
"chemical_system": "Ba-Se-Sn",
"density": 5.137932402616641,
"density_atomic": 0.03140600398355172,
"volume": 1018.9134541522498,
"volume_molar": 19.175125759883297,
"formula_full": "Ba8 Sn4 Se20",
"formula_reduced": "Ba2SnSe5",
"formula_anonymous": "AB2C5",
"energy": -149.20568089,
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"updated_at": "2021-11-28T01:36:43.023000Z",
"spacegroup": 14
},
{
"id": "mp-1206418",
"created_at": "2022-09-04T14:44:22.995468Z",
"structure_string": "Pr1 P2 Pd2\n1.0\n-2.094408 2.094408 5.009829\n2.094408 -2.094408 5.009829\n2.094408 2.094408 -5.009829\nPr P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.386739 0.386739 0.000000 P\n0.613261 0.613261 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.852692838921624,
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"volume": 87.90335880740717,
"volume_molar": 10.587328000299832,
"formula_full": "Pr1 P2 Pd2",
"formula_reduced": "Pr(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.7677743,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.305000Z",
"spacegroup": 139
},
{
"id": "mp-1104012",
"created_at": "2022-09-04T14:44:23.009145Z",
"structure_string": "H6 Pt1 N4 O4\n1.0\n0.189139 0.000000 -4.996670\n-3.979380 -4.738627 0.832680\n-3.979380 4.738627 0.832680\nH Pt N O\n6 1 4 4\ndirect\n0.374777 0.188440 0.333914 H\n0.625223 0.666086 0.811560 H\n0.413167 0.991258 0.486199 H\n0.586833 0.513801 0.008742 H\n0.172642 0.141770 0.516107 H\n0.827358 0.483893 0.858230 H\n0.000000 0.835283 0.164717 Pt\n0.000000 0.049535 0.950465 N\n0.000000 0.621447 0.378553 N\n0.273502 0.067955 0.402825 N\n0.726498 0.597175 0.932045 N\n0.189288 0.215827 0.984029 O\n0.810712 0.015971 0.784173 O\n0.204669 0.641536 0.529876 O\n0.795331 0.470124 0.358464 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"H",
"Pt",
"N",
"O"
],
"chemical_system": "H-N-O-Pt",
"density": 2.8525955422772156,
"density_atomic": 0.0802354451727509,
"volume": 186.9497946662383,
"volume_molar": 7.505586523554562,
"formula_full": "H6 Pt1 N4 O4",
"formula_reduced": "H6Pt(NO)4",
"formula_anonymous": "AB4C4D6",
"energy": -89.82567492999999,
"energy_per_atom": -5.988378328666666,
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"band_gap": 2.5603,
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"updated_at": "2021-11-28T01:36:39.057000Z",
"spacegroup": 5
},
{
"id": "mp-1212084",
"created_at": "2022-09-04T14:44:24.258498Z",
"structure_string": "K8 Ce4 I20\n1.0\n9.342787 0.000000 0.000000\n0.000000 9.939403 0.000000\n0.000000 0.000000 14.673858\nK Ce I\n8 4 20\ndirect\n0.948342 0.004384 0.828324 K\n0.051658 0.995616 0.171676 K\n0.448342 0.995616 0.671676 K\n0.051658 0.504384 0.171676 K\n0.551658 0.004384 0.328324 K\n0.948342 0.495616 0.828324 K\n0.551658 0.495616 0.328324 K\n0.448342 0.504384 0.671676 K\n0.922156 0.750000 0.505235 Ce\n0.077844 0.250000 0.494765 Ce\n0.422156 0.250000 0.994765 Ce\n0.577844 0.750000 0.005235 Ce\n0.128463 0.750000 0.681246 I\n0.871537 0.250000 0.318754 I\n0.628463 0.250000 0.818754 I\n0.371537 0.750000 0.181246 I\n0.834675 0.044812 0.577718 I\n0.165325 0.955188 0.422282 I\n0.334675 0.955188 0.922282 I\n0.165325 0.544812 0.422282 I\n0.665325 0.044812 0.077718 I\n0.834675 0.455188 0.577718 I\n0.665325 0.455188 0.077718 I\n0.334675 0.544812 0.922282 I\n0.570932 0.750000 0.506997 I\n0.429068 0.250000 0.493003 I\n0.070932 0.250000 0.993003 I\n0.929068 0.750000 0.006997 I\n0.664498 0.750000 0.794315 I\n0.335502 0.250000 0.205685 I\n0.164498 0.250000 0.705685 I\n0.835502 0.750000 0.294315 I\n",
"nsites": 32,
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"elements": [
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"Ce",
"I"
],
"chemical_system": "Ce-I-K",
"density": 4.15712438400721,
"density_atomic": 0.023483829508601818,
"volume": 1362.639768283057,
"volume_molar": 25.643776530544855,
"formula_full": "K8 Ce4 I20",
"formula_reduced": "K2CeI5",
"formula_anonymous": "AB2C5",
"energy": -117.19019967,
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"updated_at": "2021-11-28T01:36:36.421000Z",
"spacegroup": 62
},
{
"id": "mp-13820",
"created_at": "2022-09-04T14:44:24.258990Z",
"structure_string": "Cd6 Si2 O10\n1.0\n6.926041 0.000000 0.000000\n0.000000 6.926041 0.000000\n0.000000 0.000000 5.074766\nCd Si O\n6 2 10\ndirect\n0.500000 0.000000 0.966267 Cd\n0.000000 0.500000 0.033733 Cd\n0.250000 0.250000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.750000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.393772 O\n0.000000 0.500000 0.606228 O\n0.500000 0.311061 0.801805 O\n0.500000 0.688939 0.801805 O\n0.188939 0.000000 0.801805 O\n0.811061 0.000000 0.801805 O\n0.311061 0.500000 0.198195 O\n0.000000 0.188939 0.198195 O\n0.688939 0.500000 0.198195 O\n0.000000 0.811061 0.198195 O\n",
"nsites": 18,
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],
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"density": 6.07520262137309,
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"volume": 243.4367479731506,
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"formula_full": "Cd6 Si2 O10",
"formula_reduced": "Cd3SiO5",
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"energy": -102.59832232,
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{
"id": "mp-1038639",
"created_at": "2022-09-04T14:44:24.338285Z",
"structure_string": "Ba1 Mg30 Cr1 O32\n1.0\n8.644614 0.000000 0.000000\n0.000000 8.644614 0.000000\n0.000000 0.000000 8.723986\nBa Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256868 0.256868 0.000000 Mg\n0.256868 0.743132 0.000000 Mg\n0.743132 0.256868 0.000000 Mg\n0.743132 0.743132 0.000000 Mg\n0.250687 0.250687 0.500000 Mg\n0.250687 0.749313 0.500000 Mg\n0.749313 0.250687 0.500000 Mg\n0.749313 0.749313 0.500000 Mg\n0.000000 0.257637 0.258056 Mg\n0.000000 0.742363 0.258056 Mg\n0.500000 0.251396 0.253336 Mg\n0.500000 0.748604 0.253336 Mg\n0.000000 0.257637 0.741944 Mg\n0.000000 0.742363 0.741944 Mg\n0.500000 0.251396 0.746664 Mg\n0.500000 0.748604 0.746664 Mg\n0.257637 0.000000 0.258056 Mg\n0.251396 0.500000 0.253336 Mg\n0.742363 0.000000 0.258056 Mg\n0.748604 0.500000 0.253336 Mg\n0.257637 0.000000 0.741944 Mg\n0.251396 0.500000 0.746664 Mg\n0.742363 0.000000 0.741944 Mg\n0.748604 0.500000 0.746664 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.278765 O\n0.000000 0.500000 0.255580 O\n0.500000 0.000000 0.255580 O\n0.500000 0.500000 0.266731 O\n0.000000 0.000000 0.721235 O\n0.000000 0.500000 0.744420 O\n0.500000 0.000000 0.744420 O\n0.500000 0.500000 0.733269 O\n0.249925 0.249925 0.249408 O\n0.249925 0.750075 0.249408 O\n0.750075 0.249925 0.249408 O\n0.750075 0.750075 0.249408 O\n0.249925 0.249925 0.750592 O\n0.249925 0.750075 0.750592 O\n0.750075 0.249925 0.750592 O\n0.750075 0.750075 0.750592 O\n0.000000 0.278982 0.000000 O\n0.000000 0.721018 0.000000 O\n0.500000 0.254281 0.000000 O\n0.500000 0.745719 0.000000 O\n0.000000 0.255193 0.500000 O\n0.000000 0.744807 0.500000 O\n0.500000 0.248550 0.500000 O\n0.500000 0.751450 0.500000 O\n0.278982 0.000000 0.000000 O\n0.254281 0.500000 0.000000 O\n0.721018 0.000000 0.000000 O\n0.745719 0.500000 0.000000 O\n0.255193 0.000000 0.500000 O\n0.248550 0.500000 0.500000 O\n0.744807 0.000000 0.500000 O\n0.751450 0.500000 0.500000 O\n",
"nsites": 64,
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"volume": 651.9378137363642,
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"formula_full": "Ba1 Mg30 Cr1 O32",
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"energy": -405.2455284,
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"spacegroup": 123
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{
"id": "mp-1238777",
"created_at": "2022-09-04T14:44:24.358472Z",
"structure_string": "Co1 Ni1 O2\n1.0\n3.014333 0.000000 0.000000\n0.000000 3.014333 0.000000\n0.000000 0.000000 4.222285\nCo Ni O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"spacegroup": 14
},
{
"id": "mp-1177353",
"created_at": "2022-09-04T14:44:24.372866Z",
"structure_string": "Li4 Mn5 Sb1 O12\n1.0\n4.494147 2.766360 0.000000\n-4.494147 2.766360 0.000000\n0.000000 1.760191 10.484633\nLi Mn Sb O\n4 5 1 12\ndirect\n0.430531 0.077112 0.710593 Li\n0.922888 0.569469 0.289407 Li\n0.077112 0.430531 0.710593 Li\n0.569469 0.922888 0.289407 Li\n0.835611 0.164389 0.500000 Mn\n0.666175 0.333825 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.333825 0.666175 0.000000 Mn\n0.164389 0.835611 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.662455 0.998654 0.103895 O\n0.001346 0.337545 0.896105 O\n0.591039 0.226199 0.390666 O\n0.773801 0.408961 0.609334 O\n0.157166 0.157166 0.590275 O\n0.301459 0.301459 0.088205 O\n0.698541 0.698541 0.911795 O\n0.842834 0.842834 0.409725 O\n0.226199 0.591039 0.390666 O\n0.408961 0.773801 0.609334 O\n0.998654 0.662455 0.103895 O\n0.337545 0.001346 0.896105 O\n",
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"density_atomic": 0.08438854167979525,
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"formula_full": "Li4 Mn5 Sb1 O12",
"formula_reduced": "Li4Mn5SbO12",
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},
{
"id": "mp-770284",
"created_at": "2022-09-04T14:44:24.387807Z",
"structure_string": "Sm4 Ta4 O16\n1.0\n5.457775 0.000000 0.000000\n0.000000 7.672660 0.000000\n0.000000 1.288541 7.605410\nSm Ta O\n4 4 16\ndirect\n0.279017 0.648022 0.604353 Sm\n0.220983 0.648022 0.104353 Sm\n0.779017 0.351978 0.895647 Sm\n0.720983 0.351978 0.395647 Sm\n0.767121 0.834401 0.805084 Ta\n0.732879 0.834401 0.305084 Ta\n0.267121 0.165599 0.694916 Ta\n0.232879 0.165599 0.194916 Ta\n0.094032 0.940376 0.698897 O\n0.405968 0.940376 0.198897 O\n0.642351 0.827917 0.557603 O\n0.857649 0.827917 0.057603 O\n0.501794 0.671164 0.873632 O\n0.985745 0.614041 0.827961 O\n0.998206 0.671164 0.373632 O\n0.514255 0.614041 0.327961 O\n0.485745 0.385959 0.672039 O\n0.001794 0.328836 0.626368 O\n0.014255 0.385959 0.172039 O\n0.498206 0.328836 0.126368 O\n0.142351 0.172083 0.942397 O\n0.357649 0.172083 0.442397 O\n0.594032 0.059624 0.801103 O\n0.905968 0.059624 0.301103 O\n",
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"density": 8.24437449269544,
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"volume": 318.48150195634935,
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"formula_full": "Sm4 Ta4 O16",
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]
}