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{
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{
"id": "mp-1008921",
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"structure_string": "Cd1 N1\n1.0\n0.000000 2.573069 2.573069\n2.573069 0.000000 2.573069\n2.573069 2.573069 0.000000\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 N\n",
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{
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"spacegroup": 71
},
{
"id": "mp-1236502",
"created_at": "2022-09-04T14:45:17.297363Z",
"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.108545 -0.001914 2.945776\n1.700894 4.810855 2.946035\n-0.260116 -0.183664 6.342170\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.208870 0.208960 0.373209 Ba\n0.740511 0.738655 0.782179 Ba\n0.370547 0.367299 0.894855 Li\n0.521187 0.520596 0.437621 Tb\n0.004795 0.004026 0.987153 Ir\n0.248203 0.752850 0.752345 O\n0.245409 0.770986 0.212618 O\n0.755628 0.246931 0.750510 O\n0.248203 0.246603 0.752345 O\n0.771031 0.246572 0.210873 O\n0.771031 0.771524 0.210873 O\n",
"nsites": 11,
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],
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"density": 7.496515659669473,
"density_atomic": 0.06814502523101544,
"volume": 161.42044063685333,
"volume_molar": 8.837241955057772,
"formula_full": "Ba2 Li1 Tb1 Ir1 O6",
"formula_reduced": "Ba2LiTbIrO6",
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"energy": -76.22049082,
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"spacegroup": 160
},
{
"id": "mp-1211594",
"created_at": "2022-09-04T14:45:17.298711Z",
"structure_string": "K4 Ho8 Cl28\n1.0\n12.612806 0.000000 0.000000\n0.000000 6.921519 0.000000\n0.000000 0.182895 13.197979\nK Ho Cl\n4 8 28\ndirect\n0.201512 0.730835 0.037928 K\n0.798488 0.269165 0.962072 K\n0.701512 0.269165 0.462072 K\n0.298488 0.730835 0.537928 K\n0.537150 0.779424 0.237625 Ho\n0.462850 0.220576 0.762375 Ho\n0.037150 0.220576 0.262375 Ho\n0.962850 0.779424 0.737625 Ho\n0.839051 0.725219 0.248861 Ho\n0.160949 0.274781 0.751139 Ho\n0.339051 0.274781 0.251139 Ho\n0.660949 0.725219 0.748861 Ho\n0.972857 0.943274 0.133703 Cl\n0.027143 0.056726 0.866297 Cl\n0.472857 0.056726 0.366297 Cl\n0.527143 0.943274 0.633703 Cl\n0.685026 0.741703 0.392633 Cl\n0.314974 0.258297 0.607367 Cl\n0.185026 0.258297 0.107367 Cl\n0.814974 0.741703 0.892633 Cl\n0.677354 0.516319 0.172780 Cl\n0.322646 0.483681 0.827220 Cl\n0.177354 0.483681 0.327220 Cl\n0.822646 0.516319 0.672780 Cl\n0.925910 0.973406 0.379633 Cl\n0.074090 0.026594 0.620367 Cl\n0.425910 0.026594 0.120367 Cl\n0.574090 0.973406 0.879633 Cl\n0.941043 0.463002 0.130536 Cl\n0.058957 0.536998 0.869464 Cl\n0.441043 0.536998 0.369464 Cl\n0.558957 0.463002 0.630536 Cl\n0.702965 0.996631 0.175947 Cl\n0.297035 0.003369 0.824053 Cl\n0.202965 0.003369 0.324053 Cl\n0.797035 0.996631 0.675947 Cl\n0.913304 0.454979 0.378364 Cl\n0.086696 0.545021 0.621636 Cl\n0.413304 0.545021 0.121636 Cl\n0.586696 0.454979 0.878364 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-K",
"density": 3.55766573733403,
"density_atomic": 0.03471677918374638,
"volume": 1152.1806152664963,
"volume_molar": 17.346484615195614,
"formula_full": "K4 Ho8 Cl28",
"formula_reduced": "KHo2Cl7",
"formula_anonymous": "AB2C7",
"energy": -199.47374128,
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"updated_at": "2021-11-28T01:36:54.453000Z",
"spacegroup": 14
},
{
"id": "mp-1222738",
"created_at": "2022-09-04T14:45:17.301303Z",
"structure_string": "La2 Ti2 N2 O4\n1.0\n-2.820906 2.830120 3.911150\n2.820906 -2.830120 3.911150\n2.820906 2.830120 -3.911150\nLa Ti N O\n2 2 2 4\ndirect\n0.990997 0.750000 0.740997 La\n0.509003 0.250000 0.759003 La\n0.250000 0.520271 0.270271 Ti\n0.750000 0.979729 0.229729 Ti\n0.961202 0.711202 0.250000 N\n0.538798 0.788798 0.750000 N\n0.420010 0.750000 0.170010 O\n0.079990 0.250000 0.329990 O\n0.952745 0.202745 0.750000 O\n0.547255 0.297255 0.250000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ti",
"N",
"O"
],
"chemical_system": "La-N-O-Ti",
"density": 6.1896065152964015,
"density_atomic": 0.08006488263689507,
"volume": 124.89870303502892,
"volume_molar": 7.521575704183834,
"formula_full": "La2 Ti2 N2 O4",
"formula_reduced": "LaTiNO2",
"formula_anonymous": "ABCD2",
"energy": -92.57821392,
"energy_per_atom": -9.257821392,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:56.773000Z",
"spacegroup": 24
},
{
"id": "mp-769922",
"created_at": "2022-09-04T14:45:17.309831Z",
"structure_string": "V4 Si2 O8\n1.0\n-0.035334 4.184243 4.169748\n4.183811 -0.034369 4.169061\n4.144818 4.144331 0.004524\nV Si O\n4 2 8\ndirect\n0.499980 0.000015 0.500003 V\n0.500061 0.499954 0.000051 V\n0.999959 0.500021 0.499984 V\n0.500000 0.499996 0.499994 V\n0.124634 0.124387 0.125506 Si\n0.875389 0.875611 0.874475 Si\n0.240026 0.239984 0.241356 O\n0.781075 0.240114 0.238955 O\n0.240143 0.780656 0.239153 O\n0.240149 0.240244 0.778347 O\n0.759842 0.219343 0.760851 O\n0.759837 0.759772 0.221637 O\n0.218945 0.759875 0.761043 O\n0.759961 0.760028 0.758646 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 4.420382813586584,
"density_atomic": 0.09606893817008139,
"volume": 145.72868469946303,
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"formula_full": "V4 Si2 O8",
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"formula_anonymous": "AB2C4",
"energy": -122.48214287,
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"updated_at": "2021-11-28T01:37:04.843000Z",
"spacegroup": 74
},
{
"id": "mp-861056",
"created_at": "2022-09-04T14:45:17.716447Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.246141 0.000000 0.000000\n0.000000 8.499456 0.000000\n0.000000 2.853630 8.343953\nLi Mn P O\n4 4 4 16\ndirect\n0.826925 0.103873 0.017938 Li\n0.315632 0.257358 0.498795 Li\n0.173075 0.603873 0.017938 Li\n0.684368 0.757358 0.498795 Li\n0.676567 0.996262 0.745503 Mn\n0.819052 0.330461 0.267739 Mn\n0.323433 0.496262 0.745503 Mn\n0.180948 0.830461 0.267739 Mn\n0.315398 0.226104 0.135370 P\n0.818955 0.367502 0.630211 P\n0.684602 0.726104 0.135370 P\n0.181045 0.867502 0.630211 P\n0.174944 0.074281 0.113057 O\n0.312635 0.024793 0.646803 O\n0.605505 0.188717 0.161074 O\n0.204647 0.264046 0.284776 O\n0.779816 0.219103 0.786641 O\n0.690090 0.315762 0.493245 O\n0.825056 0.574281 0.113057 O\n0.106994 0.403787 0.592466 O\n0.265725 0.381751 0.987583 O\n0.687365 0.524793 0.646803 O\n0.394495 0.688717 0.161074 O\n0.795353 0.764046 0.284776 O\n0.220184 0.719103 0.786641 O\n0.309910 0.815762 0.493245 O\n0.893006 0.903787 0.592466 O\n0.734275 0.881751 0.987583 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.8002177278700393,
"density_atomic": 0.0752584194773294,
"volume": 372.0513956373297,
"volume_molar": 8.001949551723033,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-1228897",
"created_at": "2022-09-04T14:45:17.731851Z",
"structure_string": "Ba10 Nd4 Y1 Mo5 O30\n1.0\n6.061816 0.000000 0.000000\n3.027492 5.310126 0.000000\n3.004162 1.302574 24.870060\nBa Nd Y Mo O\n10 4 1 5 30\ndirect\n0.251163 0.247527 0.751044 Ba\n0.450944 0.450470 0.147481 Ba\n0.652304 0.650751 0.549962 Ba\n0.848329 0.851367 0.951686 Ba\n0.048210 0.047448 0.349946 Ba\n0.549056 0.549530 0.852519 Ba\n0.748837 0.752473 0.248956 Ba\n0.951790 0.952552 0.650054 Ba\n0.151671 0.148633 0.048314 Ba\n0.347696 0.349249 0.450038 Ba\n0.901538 0.900281 0.801305 Nd\n0.297816 0.300107 0.599928 Nd\n0.702184 0.699893 0.400072 Nd\n0.098462 0.099719 0.198695 Nd\n0.500000 0.500000 0.000000 Y\n0.198450 0.199887 0.902021 Mo\n0.399454 0.399714 0.299470 Mo\n0.600546 0.600286 0.700530 Mo\n0.801550 0.800113 0.097979 Mo\n0.000000 0.000000 0.500000 Mo\n0.741096 0.270650 0.746985 O\n0.939394 0.474892 0.145240 O\n0.143126 0.672680 0.546903 O\n0.342692 0.866780 0.948705 O\n0.537382 0.072847 0.346560 O\n0.060606 0.525108 0.854760 O\n0.258904 0.729350 0.253015 O\n0.462618 0.927153 0.653440 O\n0.657308 0.133220 0.051295 O\n0.856874 0.327320 0.453097 O\n0.900762 0.436453 0.645480 O\n0.290329 0.840903 0.446825 O\n0.700798 0.234388 0.244744 O\n0.112425 0.642525 0.046135 O\n0.501100 0.043699 0.849628 O\n0.299202 0.765612 0.755256 O\n0.709671 0.159097 0.553175 O\n0.099238 0.563547 0.354520 O\n0.498900 0.956301 0.150372 O\n0.887575 0.357475 0.953865 O\n0.418048 0.483453 0.661723 O\n0.805129 0.883609 0.460914 O\n0.216574 0.282343 0.260696 O\n0.613108 0.681515 0.059042 O\n0.006420 0.087613 0.863745 O\n0.386892 0.318485 0.940958 O\n0.783426 0.717657 0.739304 O\n0.194871 0.116391 0.539086 O\n0.581952 0.516547 0.338277 O\n0.993580 0.912387 0.136255 O\n",
"nsites": 50,
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"elements": [
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"density": 6.220365934754441,
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"formula_full": "Ba10 Nd4 Y1 Mo5 O30",
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"energy": -397.63531029,
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"spacegroup": 2
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{
"id": "mp-1073739",
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"structure_string": "Mg2 Si2\n1.0\n1.482810 5.330401 0.000000\n-1.482810 5.330401 0.000000\n0.000000 1.652705 4.480628\nMg Si\n2 2\ndirect\n0.105793 0.105793 0.685952 Mg\n0.894207 0.894207 0.314048 Mg\n0.347517 0.347517 0.841631 Si\n0.652483 0.652483 0.158369 Si\n",
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"formula_full": "Mg2 Si2",
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"spacegroup": 12
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{
"id": "mp-973648",
"created_at": "2022-09-04T14:45:17.769969Z",
"structure_string": "Fe1 Rh1 O3\n1.0\n3.770073 0.000000 0.000000\n0.000000 3.770073 0.000000\n0.000000 0.000000 3.770073\nFe Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Fe1 Rh1 O3",
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{
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"spacegroup": 62
},
{
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"elements": [
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],
"chemical_system": "F-O-V",
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"density_atomic": 0.07192465060826125,
"volume": 417.10317319990156,
"volume_molar": 8.372846734841557,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
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"updated_at": "2021-11-28T01:36:54.243000Z",
"spacegroup": 1
}
]
}