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{
"id": "mp-28022",
"created_at": "2022-09-04T14:48:08.246642Z",
"structure_string": "Na6 Cd1 Cl8\n1.0\n0.000000 5.696761 5.696761\n5.696761 0.000000 5.696761\n5.696761 5.696761 0.000000\nNa Cd Cl\n6 1 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cd\n0.765315 0.234685 0.765315 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.234685 0.765315 0.234685 Cl\n0.234685 0.765315 0.765315 Cl\n0.765315 0.234685 0.234685 Cl\n0.765315 0.765315 0.234685 Cl\n0.234685 0.234685 0.765315 Cl\n",
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{
"id": "mp-1009747",
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"spacegroup": 216
},
{
"id": "mp-1187067",
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"structure_string": "Sn3 Te1\n1.0\n4.865622 0.000000 0.000000\n0.000000 4.865622 0.000000\n0.000000 0.000000 4.865622\nSn Te\n3 1\ndirect\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Te\n",
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"density": 6.973278658780227,
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"volume": 115.19008517966263,
"volume_molar": 17.342272677707957,
"formula_full": "Sn3 Te1",
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"energy": -15.22516723,
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"updated_at": "2021-11-28T01:38:26.103000Z",
"spacegroup": 221
},
{
"id": "mp-29740",
"created_at": "2022-09-04T14:48:08.260923Z",
"structure_string": "Tl2 Zn4 Sb4\n1.0\n-4.262159 4.262159 3.744571\n4.262159 -4.262159 3.744571\n4.262159 4.262159 -3.744571\nTl Zn Sb\n2 4 4\ndirect\n0.247485 0.247485 0.000000 Tl\n0.747485 0.747485 0.000000 Tl\n0.506749 0.723877 0.500000 Zn\n0.723877 0.223877 0.217129 Zn\n0.223877 0.006749 0.500000 Zn\n0.006749 0.506749 0.782871 Zn\n0.855997 0.663049 0.500000 Sb\n0.355997 0.855997 0.192948 Sb\n0.663049 0.163049 0.807052 Sb\n0.163049 0.355997 0.500000 Sb\n",
"nsites": 10,
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"elements": [
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"Zn",
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],
"chemical_system": "Sb-Tl-Zn",
"density": 7.063618008668419,
"density_atomic": 0.03675180258422524,
"volume": 272.0954972775197,
"volume_molar": 16.385973847674205,
"formula_full": "Tl2 Zn4 Sb4",
"formula_reduced": "Tl(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -27.11041696,
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"spacegroup": 108
},
{
"id": "mp-585354",
"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1711495219487293,
"density_atomic": 0.08397829111222525,
"volume": 381.0508594088497,
"volume_molar": 7.171068475247074,
"formula_full": "Li2 Cr4 P6 O20",
"formula_reduced": "LiCr2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.588000Z",
"spacegroup": 11
},
{
"id": "mp-973455",
"created_at": "2022-09-04T14:48:08.269273Z",
"structure_string": "Li2 Mg4\n1.0\n1.709939 5.470209 0.000000\n-1.709939 5.470209 0.000000\n0.000000 2.337415 6.741216\nLi Mg\n2 4\ndirect\n0.169228 0.169228 0.435524 Li\n0.830772 0.830772 0.564476 Li\n0.487465 0.487465 0.737241 Mg\n0.170319 0.170319 0.894632 Mg\n0.829681 0.829681 0.105368 Mg\n0.512535 0.512535 0.262759 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Li-Mg",
"density": 1.4629119866582043,
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"volume": 126.1109438297995,
"volume_molar": 12.657630918658436,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy": -10.45740269,
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"updated_at": "2021-11-28T01:38:29.277000Z",
"spacegroup": 12
},
{
"id": "mp-768836",
"created_at": "2022-09-04T14:48:08.280869Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n8.198722 0.000000 0.000000\n-1.991039 8.014063 0.000000\n-0.360774 -0.475270 8.324211\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.902269 0.858450 0.265902 Li\n0.387041 0.375152 0.248509 Li\n0.617760 0.124147 0.250622 Li\n0.380159 0.872564 0.752913 Li\n0.888987 0.341093 0.733959 Li\n0.612187 0.628451 0.745041 Li\n0.980813 0.230742 0.339427 Mn\n0.471415 0.728507 0.329118 Mn\n0.514544 0.269611 0.669831 Mn\n0.023020 0.775082 0.662359 Mn\n0.760607 0.509946 0.423127 P\n0.263532 0.015055 0.421036 P\n0.738905 0.982941 0.578646 P\n0.238208 0.495407 0.578516 P\n0.518466 0.764266 0.046249 C\n0.017430 0.270189 0.054905 C\n0.976437 0.734703 0.945181 C\n0.487405 0.227769 0.953240 C\n0.403870 0.643711 0.098397 O\n0.895447 0.155920 0.112888 O\n0.941401 0.718951 0.086659 O\n0.609832 0.861748 0.165427 O\n0.469109 0.212589 0.100818 O\n0.124093 0.349171 0.173868 O\n0.619665 0.551775 0.319449 O\n0.322058 0.891699 0.311311 O\n0.811273 0.365983 0.326614 O\n0.112936 0.058650 0.327736 O\n0.908981 0.669837 0.456017 O\n0.303356 0.546906 0.412466 O\n0.797371 0.040948 0.409308 O\n0.410444 0.175958 0.456107 O\n0.579267 0.834204 0.546555 O\n0.701412 0.451810 0.590630 O\n0.210750 0.945153 0.585663 O\n0.078302 0.347026 0.545352 O\n0.876717 0.925797 0.676299 O\n0.189269 0.640379 0.675782 O\n0.375401 0.450797 0.684688 O\n0.700453 0.128026 0.677008 O\n0.886526 0.638860 0.822645 O\n0.542146 0.789378 0.900924 O\n0.400829 0.122515 0.840285 O\n0.030396 0.302671 0.913193 O\n0.595004 0.352654 0.894222 O\n0.100687 0.846627 0.891107 O\n",
"nsites": 46,
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],
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"density_atomic": 0.08410384261685994,
"volume": 546.9429049699398,
"volume_molar": 7.160363394374524,
"formula_full": "Li6 Mn4 P4 C4 O28",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -349.23340802,
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{
"id": "mp-759149",
"created_at": "2022-09-04T14:48:08.425589Z",
"structure_string": "Li6 Cr2 Co6 O16\n1.0\n2.915801 -5.050364 0.000023\n8.780253 5.069331 -0.035060\n-2.935928 1.671811 4.862498\nLi Cr Co O\n6 2 6 16\ndirect\n0.249663 0.750010 0.500085 Li\n0.749572 0.249991 0.499917 Li\n0.999453 0.500320 0.499408 Li\n0.500325 0.000101 0.500490 Li\n0.500042 0.499682 0.500592 Li\n0.999837 0.999894 0.499507 Li\n0.002699 0.999997 0.000007 Cr\n0.498293 0.500001 0.999992 Cr\n0.501151 0.999998 0.000002 Co\n0.249272 0.750219 0.999858 Co\n0.249411 0.249782 0.000152 Co\n0.999423 0.500003 0.999999 Co\n0.749330 0.249983 0.999760 Co\n0.749575 0.750015 0.000228 Co\n0.107955 0.382001 0.214607 O\n0.607703 0.882281 0.214662 O\n0.393042 0.117714 0.785337 O\n0.893365 0.617999 0.785386 O\n0.390800 0.631964 0.776822 O\n0.885644 0.131938 0.776534 O\n0.109128 0.868064 0.223489 O\n0.613965 0.368036 0.223156 O\n0.869782 0.613918 0.214124 O\n0.371999 0.114813 0.215411 O\n0.156596 0.885195 0.784596 O\n0.655658 0.386090 0.785867 O\n0.343558 0.615012 0.215133 O\n0.843999 0.113812 0.213685 O\n0.630325 0.886183 0.786320 O\n0.128436 0.384984 0.784874 O\n",
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"volume": 287.14514834061947,
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"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
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"spacegroup": 12
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{
"id": "mp-1112422",
"created_at": "2022-09-04T14:48:08.426855Z",
"structure_string": "K2 Nd1 Au1 Cl6\n1.0\n0.000000 5.463286 5.463286\n5.463286 0.000000 5.463286\n5.463286 5.463286 0.000000\nK Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Au\n0.750774 0.249226 0.249226 Cl\n0.249226 0.249226 0.750774 Cl\n0.249226 0.750774 0.750774 Cl\n0.249226 0.750774 0.249226 Cl\n0.750774 0.249226 0.750774 Cl\n0.750774 0.750774 0.249226 Cl\n",
"nsites": 10,
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"elements": [
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"Au",
"Cl"
],
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"density": 3.2185406744441685,
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"volume": 326.1307913123601,
"volume_molar": 19.640055314532173,
"formula_full": "K2 Nd1 Au1 Cl6",
"formula_reduced": "K2NdAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.11402366,
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"spacegroup": 225
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{
"id": "mp-1186237",
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"structure_string": "Nb2 Sn6\n1.0\n3.132578 -5.425784 0.000000\n3.132578 5.425784 0.000000\n0.000000 0.000000 5.486160\nNb Sn\n2 6\ndirect\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n0.826874 0.173126 0.750000 Sn\n0.346252 0.173126 0.750000 Sn\n0.826874 0.653748 0.750000 Sn\n0.173126 0.826874 0.250000 Sn\n0.653748 0.826874 0.250000 Sn\n0.173126 0.346252 0.250000 Sn\n",
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"formula_full": "Nb2 Sn6",
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{
"id": "mp-18850",
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"structure_string": "Ba1 Y1 Mn2 O5\n1.0\n-2.812242 -2.811539 0.000000\n-2.812242 2.811539 0.000000\n-0.000001 0.000000 -7.786648\nBa Y Mn O\n1 1 2 5\ndirect\n0.000000 0.500000 0.999966 Ba\n0.000000 0.500000 0.500003 Y\n0.500000 0.000000 0.267113 Mn\n0.500000 0.000000 0.732952 Mn\n0.500000 0.000000 0.999995 O\n0.000000 0.000000 0.318379 O\n0.500000 0.500000 0.318379 O\n0.000000 0.000000 0.681607 O\n0.500000 0.500000 0.681607 O\n",
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{
"id": "mp-972205",
"created_at": "2022-09-04T14:48:08.565222Z",
"structure_string": "V2 Mo1 Os1\n1.0\n0.000000 3.044222 3.044222\n3.044222 0.000000 3.044222\n3.044222 3.044222 0.000000\nV Mo Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Mo",
"Os"
],
"chemical_system": "Mo-Os-V",
"density": 11.420396611244255,
"density_atomic": 0.07089262131895092,
"volume": 56.42336149489686,
"volume_molar": 8.494735626865824,
"formula_full": "V2 Mo1 Os1",
"formula_reduced": "V2MoOs",
"formula_anonymous": "ABC2",
"energy": -41.4768842,
"energy_per_atom": -10.36922105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.4768842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.435000Z",
"spacegroup": 225
}
]
}