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{
"id": "mp-19234",
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"structure_string": "Ba4 W2 O6 F8\n1.0\n4.786738 5.872158 0.000000\n-4.786738 5.872158 0.000000\n0.000000 4.307742 5.918875\nBa W O F\n4 2 6 8\ndirect\n0.739661 0.498932 0.554779 Ba\n0.498932 0.739661 0.054779 Ba\n0.154497 0.501285 0.890136 Ba\n0.501285 0.154497 0.390136 Ba\n0.028561 0.974311 0.007655 W\n0.974311 0.028561 0.507655 W\n0.084110 0.268969 0.375692 O\n0.268969 0.084110 0.875692 O\n0.924808 0.049815 0.261567 O\n0.049815 0.924808 0.761567 O\n0.719945 0.084214 0.661184 O\n0.084214 0.719945 0.161184 O\n0.900420 0.724661 0.653919 F\n0.724661 0.900420 0.153919 F\n0.478264 0.404592 0.001901 F\n0.404592 0.478264 0.501901 F\n0.918898 0.250932 0.858205 F\n0.250932 0.918898 0.358205 F\n0.476101 0.772225 0.673961 F\n0.772225 0.476101 0.173961 F\n",
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{
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"created_at": "2022-09-04T14:40:31.079771Z",
"structure_string": "Ba2 Zr1 O3 F2\n1.0\n4.149312 0.000000 0.000000\n0.000000 4.126251 0.000000\n2.074655 2.063125 8.277728\nBa Zr O F\n2 1 3 2\ndirect\n0.369749 0.369749 0.260502 Ba\n0.652608 0.652608 0.694783 Ba\n0.007413 0.007413 0.985175 Zr\n0.490649 0.990649 0.018702 O\n0.983312 0.483312 0.033376 O\n0.127446 0.127446 0.745108 O\n0.255300 0.755300 0.489400 F\n0.863523 0.863523 0.272955 F\n",
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"volume": 141.72383194996604,
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"formula_full": "Ba2 Zr1 O3 F2",
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"formula_anonymous": "AB2C2D3",
"energy": -60.62608243,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.157000Z",
"spacegroup": 44
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{
"id": "mp-19799",
"created_at": "2022-09-04T14:46:42.346443Z",
"structure_string": "Ba1 Pb1 F6\n1.0\n3.409247 -3.869431 0.000000\n3.409247 3.869431 0.000000\n-0.982485 0.000000 5.062626\nBa Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.705227 0.705227 0.068235 F\n0.068235 0.705227 0.705227 F\n0.931765 0.294773 0.294773 F\n0.294773 0.294773 0.931765 F\n0.294773 0.931765 0.294773 F\n0.705227 0.068235 0.705227 F\n",
"nsites": 8,
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"elements": [
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"density": 5.700244998320965,
"density_atomic": 0.05989334550147486,
"volume": 133.5707653833263,
"volume_molar": 10.05477438199158,
"formula_full": "Ba1 Pb1 F6",
"formula_reduced": "BaPbF6",
"formula_anonymous": "ABC6",
"energy": -41.35927275,
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"updated_at": "2021-11-28T01:37:46.571000Z",
"spacegroup": 166
},
{
"id": "mp-12623",
"created_at": "2022-09-04T14:42:20.070643Z",
"structure_string": "Ba2 Pd2 F8\n1.0\n-3.140705 3.140705 5.527886\n3.140705 -3.140705 5.527886\n3.140705 3.140705 -5.527886\nBa Pd F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.967262 0.467262 0.178448 F\n0.711186 0.211186 0.178448 F\n0.032738 0.532738 0.821552 F\n0.532738 0.711186 0.500000 F\n0.288814 0.788814 0.821552 F\n0.788814 0.967262 0.500000 F\n0.467262 0.288814 0.500000 F\n0.211186 0.032738 0.500000 F\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ba-F-Pd",
"density": 4.868593722806325,
"density_atomic": 0.05501839091763495,
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"formula_full": "Ba2 Pd2 F8",
"formula_reduced": "BaPdF4",
"formula_anonymous": "ABC4",
"energy": -63.73007234000001,
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"updated_at": "2021-11-28T01:35:43.944000Z",
"spacegroup": 140
},
{
"id": "mp-29794",
"created_at": "2022-09-04T14:46:10.341385Z",
"structure_string": "Ba4 Pd2 F12\n1.0\n3.150696 -8.665856 0.000000\n3.150696 8.665856 0.000000\n0.000000 0.000000 6.296442\nBa Pd F\n4 2 12\ndirect\n0.339461 0.660539 0.500000 Ba\n0.160539 0.839461 0.000000 Ba\n0.660539 0.339461 0.500000 Ba\n0.839461 0.160539 0.000000 Ba\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.425697 0.259981 0.842250 F\n0.074303 0.240019 0.342250 F\n0.759981 0.925697 0.657750 F\n0.740019 0.574303 0.157750 F\n0.574303 0.740019 0.157750 F\n0.925697 0.759981 0.657750 F\n0.493106 0.993106 0.750000 F\n0.006894 0.506894 0.250000 F\n0.506894 0.006894 0.250000 F\n0.993106 0.493106 0.750000 F\n0.259981 0.425697 0.842250 F\n0.240019 0.074303 0.342250 F\n",
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"elements": [
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"F"
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"chemical_system": "Ba-F-Pd",
"density": 4.7818685644588586,
"density_atomic": 0.05235152443944377,
"volume": 343.8295291824982,
"volume_molar": 11.5032767898974,
"formula_full": "Ba4 Pd2 F12",
"formula_reduced": "Ba2PdF6",
"formula_anonymous": "AB2C6",
"energy": -100.2755101,
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"updated_at": "2021-11-28T01:37:18.401000Z",
"spacegroup": 64
},
{
"id": "mp-1227495",
"created_at": "2022-09-04T14:42:19.605183Z",
"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n3.046743 -8.581366 0.000000\n3.046743 8.581366 0.000000\n0.000000 0.000000 6.065890\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336134 0.663866 0.500000 Ba\n0.836134 0.163866 0.000000 Ba\n0.660299 0.339701 0.500000 Sr\n0.160299 0.839701 0.000000 Sr\n0.004149 0.995851 0.500000 Pd\n0.504149 0.495851 0.000000 Pd\n0.497255 0.011026 0.247227 F\n0.988974 0.502745 0.752773 F\n0.488974 0.002745 0.747227 F\n0.997255 0.511026 0.252773 F\n0.081191 0.243017 0.341086 F\n0.756983 0.918809 0.658914 F\n0.256983 0.418809 0.841086 F\n0.581191 0.743017 0.158914 F\n0.920081 0.745066 0.661196 F\n0.254934 0.079919 0.338804 F\n0.754934 0.579919 0.161196 F\n0.420081 0.245066 0.838804 F\n",
"nsites": 18,
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"elements": [
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"Sr",
"Pd",
"F"
],
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"density": 4.663060083239259,
"density_atomic": 0.05674867576782851,
"volume": 317.1880181599658,
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"formula_full": "Ba2 Sr2 Pd2 F12",
"formula_reduced": "BaSrPdF6",
"formula_anonymous": "ABCD6",
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"updated_at": "2021-11-28T01:35:45.589000Z",
"spacegroup": 41
},
{
"id": "mp-675426",
"created_at": "2022-09-04T14:41:02.480176Z",
"structure_string": "Ba3 Pr1 F9\n1.0\n4.234672 0.000000 0.000000\n-2.101736 3.838460 0.000000\n-1.896965 -1.453940 14.506625\nBa Pr F\n3 1 9\ndirect\n0.040160 0.071833 0.998153 Ba\n0.560005 0.314999 0.739619 Ba\n0.030322 0.534773 0.480441 Ba\n0.511093 0.725073 0.227718 Pr\n0.669587 0.387703 0.922504 F\n0.933605 0.999779 0.804838 F\n0.640559 0.842338 0.398750 F\n0.181665 0.626529 0.668786 F\n0.402044 0.216722 0.542270 F\n0.166880 0.096567 0.220563 F\n0.906846 0.476608 0.301899 F\n0.751951 0.448835 0.130156 F\n0.401283 0.758242 0.064302 F\n",
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"F"
],
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"density": 5.097638821768462,
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"volume": 235.7996635856789,
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"formula_full": "Ba3 Pr1 F9",
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"formula_anonymous": "AB3C9",
"energy": -82.16417990000001,
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"spacegroup": 1
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{
"id": "mp-676002",
"created_at": "2022-09-04T14:43:20.198939Z",
"structure_string": "Ba2 Pr1 F7\n1.0\n-4.395604 0.000000 0.000000\n-0.083360 -4.419106 0.000000\n1.924550 1.811111 9.451293\nBa Pr F\n2 1 7\ndirect\n0.997305 0.987182 0.992616 Ba\n0.651700 0.633069 0.317578 Ba\n0.399828 0.402965 0.675304 Pr\n0.215792 0.663944 0.486584 F\n0.581316 0.068485 0.161548 F\n0.085100 0.562419 0.157683 F\n0.523490 0.504884 0.928772 F\n0.429309 0.942367 0.763937 F\n0.933960 0.504163 0.761404 F\n0.688867 0.197190 0.497907 F\n",
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{
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"structure_string": "Ba3 Pt1 F12\n1.0\n6.775852 3.935889 0.000000\n-6.775852 3.935889 0.000000\n0.000000 0.351841 7.096083\nBa Pt F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Pt\n0.331081 0.693175 0.802764 F\n0.668919 0.306825 0.197236 F\n0.913421 0.456072 0.584903 F\n0.306825 0.668919 0.197236 F\n0.086579 0.543928 0.415097 F\n0.693175 0.331081 0.802764 F\n0.830763 0.033732 0.191982 F\n0.543928 0.086579 0.415097 F\n0.169237 0.966268 0.808018 F\n0.456072 0.913421 0.584903 F\n0.966268 0.169237 0.808018 F\n0.033732 0.830763 0.191982 F\n",
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"volume": 378.4908942478827,
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"formula_full": "Ba3 Pt1 F12",
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{
"id": "mp-581294",
"created_at": "2022-09-04T14:45:08.341594Z",
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"elements": [
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],
"chemical_system": "Ba-F-P-Xe",
"density": 3.493126805816978,
"density_atomic": 0.05142767416610526,
"volume": 2100.036638856598,
"volume_molar": 11.70992244477011,
"formula_full": "Ba4 P8 Xe16 F80",
"formula_reduced": "BaP2(XeF5)4",
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"energy": -437.81863704,
"energy_per_atom": -4.053876268888889,
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"formation_energy": null,
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"energy_uncorrected": -400.85863704,
"band_gap": 2.7025,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:48.653000Z",
"spacegroup": 2
},
{
"id": "mp-1214553",
"created_at": "2022-09-04T14:46:07.818731Z",
"structure_string": "Ba2 Zn1 P2 F1\n1.0\n3.810266 0.000000 0.000000\n0.000000 3.810266 0.000000\n0.000000 0.000000 15.416187\nBa Zn P F\n2 1 2 1\ndirect\n0.500000 0.500000 0.160380 Ba\n0.500000 0.500000 0.839620 Ba\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.643439 P\n0.500000 0.500000 0.356561 P\n0.500000 0.500000 0.000000 F\n",
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],
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"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:37:26Z",
"spacegroup": 123
},
{
"id": "mp-1215071",
"created_at": "2022-09-04T14:40:39.870594Z",
"structure_string": "Ba3 Rh1 F12\n1.0\n-0.074598 -0.129207 -6.674898\n-3.777522 -6.542860 -2.805315\n-4.599108 7.017203 1.402658\nBa Rh F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Rh\n0.891421 0.765224 0.845423 F\n0.108579 0.234776 0.154577 F\n0.753809 0.793504 0.450774 F\n0.108579 0.080199 0.845423 F\n0.246191 0.206496 0.549226 F\n0.891421 0.919801 0.154577 F\n0.243620 0.765635 0.842191 F\n0.246191 0.657270 0.450774 F\n0.756380 0.234365 0.157809 F\n0.753809 0.342730 0.549226 F\n0.756380 0.076556 0.842191 F\n0.243620 0.923444 0.157809 F\n",
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"formula_full": "Ba3 Rh1 F12",
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}
]
}