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{
"id": "mp-1080281",
"created_at": "2022-09-04T14:47:21.384350Z",
"structure_string": "Ce1 Se2\n1.0\n9.417400 -2.148633 0.000000\n9.417400 2.148633 0.000000\n8.927177 0.000000 3.689113\nCe Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.614924 0.614924 0.614924 Se\n0.385076 0.385076 0.385076 Se\n",
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{
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"formula_full": "Li4 V3 Fe1 O8",
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{
"id": "mp-1217237",
"created_at": "2022-09-04T14:47:21.174746Z",
"structure_string": "Ti2 Al2 Cr1 Cu1 S8\n1.0\n3.492850 6.073237 0.000000\n-3.492850 6.073237 0.000000\n0.000000 4.066328 5.914077\nTi Al Cr Cu S\n2 2 1 1 8\ndirect\n0.485877 0.034694 0.993185 Ti\n0.034694 0.485877 0.993185 Ti\n0.868738 0.868738 0.386413 Al\n0.496229 0.496229 0.509522 Al\n0.490944 0.490944 0.996177 Cr\n0.126980 0.126980 0.617979 Cu\n0.256142 0.256142 0.242541 S\n0.256276 0.256276 0.749631 S\n0.264117 0.731381 0.751251 S\n0.731381 0.264117 0.751251 S\n0.738888 0.738888 0.774237 S\n0.741472 0.741472 0.245096 S\n0.738000 0.270263 0.244766 S\n0.270263 0.738000 0.244766 S\n",
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"formula_full": "Ti2 Al2 Cr1 Cu1 S8",
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},
{
"id": "mp-1378069",
"created_at": "2022-09-04T14:47:21.180455Z",
"structure_string": "Ca4 V4 F20\n1.0\n10.273872 0.000000 0.000000\n0.000000 5.588863 0.000000\n0.000000 2.669297 7.350238\nCa V F\n4 4 20\ndirect\n0.020162 0.531067 0.744860 Ca\n0.520162 0.468933 0.755140 Ca\n0.979838 0.468933 0.255140 Ca\n0.479838 0.531067 0.244860 Ca\n0.753356 0.108750 0.598733 V\n0.253356 0.891250 0.901267 V\n0.246644 0.891250 0.401267 V\n0.746644 0.108750 0.098733 V\n0.882829 0.388843 0.556283 F\n0.382829 0.611157 0.943717 F\n0.117171 0.611157 0.443717 F\n0.617171 0.388843 0.056283 F\n0.611680 0.358127 0.504707 F\n0.111680 0.641873 0.995293 F\n0.388320 0.641873 0.495293 F\n0.888320 0.358127 0.004707 F\n0.395905 0.122661 0.811005 F\n0.895905 0.877339 0.688995 F\n0.604095 0.877339 0.188995 F\n0.104095 0.122661 0.311005 F\n0.136093 0.172307 0.858824 F\n0.636093 0.827693 0.641176 F\n0.863907 0.827693 0.141176 F\n0.363907 0.172307 0.358824 F\n0.700345 0.152320 0.837190 F\n0.200345 0.847680 0.662810 F\n0.299655 0.847680 0.162810 F\n0.799655 0.152320 0.337190 F\n",
"nsites": 28,
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"elements": [
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"density": 2.927452822061333,
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"formula_full": "Ca4 V4 F20",
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{
"id": "mp-773804",
"created_at": "2022-09-04T14:47:20.680369Z",
"structure_string": "Li8 Mn4 Fe12 O32\n1.0\n8.419945 0.000000 0.000000\n0.000000 8.419945 0.000000\n0.000000 0.000000 8.419945\nLi Mn Fe O\n8 4 12 32\ndirect\n0.501444 0.501444 0.501444 Li\n0.748556 0.748556 0.748556 Li\n0.751444 0.251444 0.248556 Li\n0.998556 0.498556 0.001444 Li\n0.001444 0.998556 0.498556 Li\n0.248556 0.751444 0.251444 Li\n0.251444 0.248556 0.751444 Li\n0.498556 0.001444 0.998556 Li\n0.625000 0.375000 0.875000 Mn\n0.875000 0.625000 0.375000 Mn\n0.125000 0.125000 0.125000 Mn\n0.375000 0.875000 0.625000 Mn\n0.626113 0.623887 0.125000 Fe\n0.625000 0.873887 0.376113 Fe\n0.623887 0.125000 0.626113 Fe\n0.876113 0.875000 0.126113 Fe\n0.875000 0.126113 0.876113 Fe\n0.873887 0.376113 0.625000 Fe\n0.126113 0.876113 0.875000 Fe\n0.125000 0.626113 0.623887 Fe\n0.123887 0.375000 0.373887 Fe\n0.376113 0.625000 0.873887 Fe\n0.375000 0.373887 0.123887 Fe\n0.373887 0.123887 0.375000 Fe\n0.616347 0.605068 0.885542 O\n0.614458 0.383653 0.105068 O\n0.613482 0.113482 0.386518 O\n0.644932 0.633653 0.364458 O\n0.605068 0.885542 0.616347 O\n0.636518 0.863482 0.136518 O\n0.635542 0.144932 0.866347 O\n0.633653 0.364458 0.644932 O\n0.866347 0.635542 0.144932 O\n0.864458 0.855068 0.366347 O\n0.863482 0.136518 0.636518 O\n0.894932 0.114458 0.116347 O\n0.855068 0.366347 0.864458 O\n0.886518 0.886518 0.886518 O\n0.885542 0.616347 0.605068 O\n0.883653 0.394932 0.385542 O\n0.116347 0.894932 0.114458 O\n0.114458 0.116347 0.894932 O\n0.113482 0.386518 0.613482 O\n0.144932 0.866347 0.635542 O\n0.105068 0.614458 0.383653 O\n0.136518 0.636518 0.863482 O\n0.135542 0.355068 0.133653 O\n0.133653 0.135542 0.355068 O\n0.366347 0.864458 0.855068 O\n0.364458 0.644932 0.633653 O\n0.363482 0.363482 0.363482 O\n0.394932 0.385542 0.883653 O\n0.355068 0.133653 0.135542 O\n0.386518 0.613482 0.113482 O\n0.385542 0.883653 0.394932 O\n0.383653 0.105068 0.614458 O\n",
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},
{
"id": "mp-1187433",
"created_at": "2022-09-04T14:47:20.297201Z",
"structure_string": "Ti2 Mn1 Tc1\n1.0\n0.000000 3.058637 3.058637\n3.058637 0.000000 3.058637\n3.058637 3.058637 0.000000\nTi Mn Tc\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Tc\n",
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"elements": [
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"Mn",
"Tc"
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"density_atomic": 0.06989501173741641,
"volume": 57.22869058277456,
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"formula_full": "Ti2 Mn1 Tc1",
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{
"id": "mp-754126",
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"structure_string": "Cu1 Au1 O2\n1.0\n6.195986 -1.517444 0.000000\n6.195986 1.517444 0.000000\n5.824353 0.000000 2.601884\nCu Au O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.111051 0.111051 0.111051 O\n0.888949 0.888949 0.888949 O\n",
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{
"id": "mp-1076792",
"created_at": "2022-09-04T14:47:20.699527Z",
"structure_string": "La7 Sm1 Mn7 Fe1 O24\n1.0\n5.572746 -5.572883 0.000000\n5.572746 5.572883 0.000000\n-0.000274 0.000000 7.881150\nLa Sm Mn Fe O\n7 1 7 1 24\ndirect\n0.749012 0.250954 0.250954 La\n0.749050 0.250965 0.749050 La\n0.749050 0.749050 0.250965 La\n0.749052 0.749052 0.749052 La\n0.250954 0.250954 0.749012 La\n0.250954 0.749012 0.250954 La\n0.250965 0.749050 0.749050 La\n0.251080 0.251080 0.251080 Sm\n0.000319 0.000319 0.499698 Mn\n0.000319 0.499698 0.000319 Mn\n0.000316 0.499666 0.499666 Mn\n0.499698 0.000319 0.000319 Mn\n0.499666 0.000316 0.499666 Mn\n0.499666 0.499666 0.000316 Mn\n0.499682 0.499682 0.499682 Mn\n0.000374 0.000374 0.000374 Fe\n0.750442 0.000089 0.000089 O\n0.749465 0.000090 0.499938 O\n0.749465 0.499938 0.000090 O\n0.752194 0.499911 0.499911 O\n0.249637 0.001400 0.001400 O\n0.250526 0.001470 0.498507 O\n0.250526 0.498507 0.001470 O\n0.247800 0.498489 0.498489 O\n0.001400 0.249637 0.001400 O\n0.001470 0.250526 0.498507 O\n0.000089 0.750442 0.000089 O\n0.000090 0.749465 0.499938 O\n0.498507 0.250526 0.001470 O\n0.498489 0.247800 0.498489 O\n0.499938 0.749465 0.000090 O\n0.499911 0.752194 0.499911 O\n0.001400 0.001400 0.249637 O\n0.000089 0.000089 0.750442 O\n0.001470 0.498507 0.250526 O\n0.000090 0.499938 0.749465 O\n0.498507 0.001470 0.250526 O\n0.499938 0.000090 0.749465 O\n0.498489 0.498489 0.247800 O\n0.499911 0.499911 0.752194 O\n",
"nsites": 40,
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"formula_full": "La7 Sm1 Mn7 Fe1 O24",
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"energy": -345.87983435,
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{
"id": "mp-1273123",
"created_at": "2022-09-04T14:47:21.197201Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n3.054984 1.747981 -2.515061\n-2.896453 -5.653445 -7.454594\n-2.699744 7.007343 -2.158172\nLi Ti Fe O\n8 4 4 16\ndirect\n0.309956 0.439159 0.373289 Li\n0.051537 0.688870 0.871557 Li\n0.815770 0.938383 0.372995 Li\n0.565661 0.186874 0.874766 Li\n0.758698 0.222211 0.521457 Li\n0.509054 0.474302 0.018965 Li\n0.242395 0.725499 0.516942 Li\n0.986157 0.975361 0.018255 Li\n0.922097 0.637130 0.251415 Ti\n0.575386 0.886236 0.752508 Ti\n0.418550 0.137332 0.254637 Ti\n0.173041 0.386365 0.753581 Ti\n0.685145 0.559532 0.623729 Fe\n0.433669 0.810419 0.124819 Fe\n0.185842 0.059025 0.624810 Fe\n0.931742 0.309803 0.126187 Fe\n0.176264 0.542269 0.634515 O\n0.925113 0.793367 0.134168 O\n0.684802 0.043211 0.634589 O\n0.421994 0.292784 0.136172 O\n0.810425 0.468743 0.350539 O\n0.582953 0.717727 0.850904 O\n0.311410 0.967656 0.351411 O\n0.062412 0.217687 0.851944 O\n0.351775 0.628239 0.248307 O\n0.149121 0.877593 0.748425 O\n0.848455 0.128079 0.250177 O\n0.602574 0.377488 0.748816 O\n0.002788 0.502271 0.995185 O\n0.756621 0.752569 0.494374 O\n0.500136 0.001855 0.994719 O\n0.248457 0.251960 0.495842 O\n",
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"volume": 310.54314165232495,
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"formula_full": "Li8 Ti4 Fe4 O16",
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{
"id": "mp-759135",
"created_at": "2022-09-04T14:47:20.364950Z",
"structure_string": "Li2 Ni8 P6 O24\n1.0\n3.190761 -7.389433 0.000000\n3.190761 7.389433 0.000000\n0.000000 0.000000 9.925312\nLi Ni P O\n2 8 6 24\ndirect\n0.022076 0.977924 0.253939 Li\n0.977924 0.022076 0.753939 Li\n0.625868 0.374132 0.439880 Ni\n0.053660 0.452653 0.250372 Ni\n0.547347 0.946340 0.250372 Ni\n0.631972 0.368028 0.061997 Ni\n0.374132 0.625868 0.939880 Ni\n0.452653 0.053660 0.750372 Ni\n0.946340 0.547347 0.750372 Ni\n0.368028 0.631972 0.561997 Ni\n0.184854 0.815146 0.463365 P\n0.478825 0.521175 0.204651 P\n0.184884 0.815116 0.034759 P\n0.815146 0.184854 0.963365 P\n0.521175 0.478825 0.704651 P\n0.815116 0.184884 0.534759 P\n0.324331 0.060133 0.423419 O\n0.939867 0.675669 0.423419 O\n0.280815 0.719185 0.387097 O\n0.785236 0.214764 0.380893 O\n0.227210 0.362211 0.253301 O\n0.637789 0.772790 0.253301 O\n0.578389 0.421611 0.252436 O\n0.784217 0.215783 0.117255 O\n0.280259 0.719741 0.112456 O\n0.324367 0.060630 0.074174 O\n0.939370 0.675633 0.074174 O\n0.488335 0.511665 0.048513 O\n0.060133 0.324331 0.923419 O\n0.675669 0.939867 0.923419 O\n0.719185 0.280815 0.887097 O\n0.214764 0.785236 0.880893 O\n0.421611 0.578389 0.752436 O\n0.772790 0.637789 0.753301 O\n0.362211 0.227210 0.753301 O\n0.215783 0.784217 0.617255 O\n0.719741 0.280259 0.612456 O\n0.675633 0.939370 0.574174 O\n0.060630 0.324367 0.574174 O\n0.511665 0.488334 0.548513 O\n",
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"elements": [
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],
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"volume_molar": 7.04645146939068,
"formula_full": "Li2 Ni8 P6 O24",
"formula_reduced": "LiNi4(PO4)3",
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"updated_at": "2021-11-28T01:38:06.472000Z",
"spacegroup": 36
},
{
"id": "mp-1234222",
"created_at": "2022-09-04T14:47:21.201971Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.157351 -0.035157 -0.332918\n-3.099105 5.216952 0.358914\n-0.934714 0.597560 16.036812\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.285228 0.698703 0.379423 Ba\n0.395144 0.614620 0.770725 Ba\n0.705499 0.313000 0.640983 Ba\n0.733317 0.274126 0.890535 Ba\n0.390435 0.571690 0.009987 Ba\n0.587366 0.386254 0.237635 Ba\n0.175203 0.737417 0.165426 Ca\n0.064860 0.940797 0.813431 Nb\n0.928199 0.083783 0.193487 Nb\n0.015537 0.969989 0.011925 Ir\n0.672327 0.326451 0.435136 Cl\n0.304312 0.700437 0.578558 Cl\n0.238685 0.198466 0.911938 O\n0.357504 0.142887 0.748729 O\n0.155081 0.373295 0.263781 O\n0.837111 0.640675 0.751929 O\n0.886099 0.133486 0.764345 O\n0.795889 0.774755 0.113651 O\n0.059375 0.858439 0.270553 O\n0.245744 0.149170 0.114077 O\n0.906261 0.332112 0.112597 O\n0.784890 0.780997 0.913060 O\n0.597685 0.925208 0.238762 O\n0.211582 0.739908 0.879149 O\n",
"nsites": 24,
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"elements": [
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"Ir",
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"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.889749670302952,
"density_atomic": 0.046959270653580916,
"volume": 511.0811915510417,
"volume_molar": 12.8241786471204,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.37852257,
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"energy_above_hull": null,
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"energy_uncorrected": -164.90652257,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:02.104000Z",
"spacegroup": 1
},
{
"id": "mp-774889",
"created_at": "2022-09-04T14:47:21.738686Z",
"structure_string": "Li4 Fe2 Co3 Sn3 O16\n1.0\n5.997634 -0.030091 0.045854\n-3.024737 5.217127 -0.011606\n0.073068 0.020508 9.624499\nLi Fe Co Sn O\n4 2 3 3 16\ndirect\n0.352063 0.674447 0.884841 Li\n0.957869 0.978444 0.992001 Li\n0.972888 0.984502 0.502652 Li\n0.675599 0.337318 0.397886 Li\n0.338545 0.673865 0.496703 Fe\n0.679173 0.341934 0.988704 Fe\n0.659815 0.830119 0.215782 Co\n0.831424 0.659326 0.714208 Co\n0.830962 0.169601 0.712699 Co\n0.170912 0.831235 0.215064 Sn\n0.170741 0.339455 0.214058 Sn\n0.339294 0.170132 0.714911 Sn\n0.154644 0.831799 0.597584 O\n0.036745 0.518399 0.348443 O\n0.354471 0.677100 0.099839 O\n0.978299 0.989773 0.315795 O\n0.977307 0.990010 0.806924 O\n0.145154 0.320554 0.599820 O\n0.495789 0.964364 0.339818 O\n0.494945 0.530891 0.340186 O\n0.321137 0.158975 0.086529 O\n0.671719 0.841843 0.612553 O\n0.536843 0.493454 0.839427 O\n0.543489 0.042973 0.836904 O\n0.689286 0.343038 0.609061 O\n0.829851 0.671128 0.100069 O\n0.962345 0.478018 0.825416 O\n0.828693 0.157603 0.099959 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Co",
"Sn",
"O"
],
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"density": 5.13422582910479,
"density_atomic": 0.09325259777944853,
"volume": 300.2597318116834,
"volume_molar": 6.457879891177884,
"formula_full": "Li4 Fe2 Co3 Sn3 O16",
"formula_reduced": "Li4Fe2Co3Sn3O16",
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"energy": -187.67329678,
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"updated_at": "2021-11-28T01:38:01.707000Z",
"spacegroup": 8
}
]
}