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{
"id": "mp-1218353",
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{
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{
"id": "mp-863112",
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"structure_string": "Li4 Ti3 Fe3 Sb2 O16\n1.0\n6.005775 0.022249 -0.030049\n-2.983648 5.173382 0.002247\n-0.047456 -0.023436 9.902855\nLi Ti Fe Sb O\n4 3 3 2 16\ndirect\n0.325520 0.662759 0.899882 Li\n0.992138 0.995379 0.986732 Li\n0.004465 0.001425 0.492227 Li\n0.664719 0.333417 0.404764 Li\n0.180163 0.835189 0.213962 Ti\n0.174265 0.339050 0.217649 Ti\n0.343439 0.171523 0.719660 Ti\n0.654379 0.833172 0.211329 Fe\n0.835620 0.656013 0.710006 Fe\n0.836287 0.179728 0.710306 Fe\n0.343368 0.671287 0.491483 Sb\n0.678629 0.340878 0.986362 Sb\n0.172669 0.837912 0.597847 O\n0.040464 0.519992 0.337343 O\n0.302716 0.647803 0.105139 O\n0.012990 0.007187 0.304515 O\n0.013939 0.007111 0.801059 O\n0.172930 0.334273 0.597117 O\n0.470024 0.962970 0.343722 O\n0.471982 0.509727 0.341103 O\n0.331266 0.164708 0.101802 O\n0.681495 0.840058 0.590218 O\n0.508439 0.473726 0.846918 O\n0.508400 0.035719 0.847287 O\n0.640025 0.319792 0.605961 O\n0.840988 0.675354 0.097699 O\n0.959789 0.479927 0.848671 O\n0.838890 0.164223 0.097074 O\n",
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"formula_full": "Li4 Ti3 Fe3 Sb2 O16",
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{
"id": "mp-1189402",
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"structure_string": "Ta2 Be17\n1.0\n4.164526 -3.677043 0.000000\n4.164526 3.677043 0.000000\n0.917904 0.000000 5.479177\nTa Be\n2 17\ndirect\n0.840507 0.840507 0.840507 Ta\n0.159493 0.159493 0.159493 Ta\n0.599166 0.599166 0.599166 Be\n0.400834 0.400834 0.400834 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 Be\n0.204682 0.500000 0.795318 Be\n0.795318 0.204682 0.500000 Be\n0.500000 0.795318 0.204682 Be\n0.795318 0.500000 0.204682 Be\n0.204682 0.795318 0.500000 Be\n0.500000 0.204682 0.795318 Be\n0.846549 0.337933 0.846549 Be\n0.846549 0.846549 0.337933 Be\n0.337933 0.846549 0.846549 Be\n0.153451 0.662067 0.153451 Be\n0.153451 0.153451 0.662067 Be\n0.662067 0.153451 0.153451 Be\n",
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"spacegroup": 166
},
{
"id": "mp-1232292",
"created_at": "2022-09-04T14:39:59.502561Z",
"structure_string": "Mg1 Al2 Ge2\n1.0\n2.063852 -3.574697 0.000000\n2.063852 3.574697 0.000000\n0.000000 0.000000 6.802751\nMg Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.367430 Al\n0.333333 0.666667 0.632570 Al\n0.666667 0.333333 0.757353 Ge\n0.333333 0.666667 0.242647 Ge\n",
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"density": 3.698176880876084,
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{
"id": "mp-1183534",
"created_at": "2022-09-04T14:39:59.506356Z",
"structure_string": "Ca1 Sc1 O3\n1.0\n4.084749 0.000000 0.000000\n0.000000 4.084749 0.000000\n0.000000 0.000000 4.084749\nCa Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"volume": 68.15474941663646,
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"formula_full": "Ca1 Sc1 O3",
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"spacegroup": 221
},
{
"id": "mp-1196690",
"created_at": "2022-09-04T14:39:59.511009Z",
"structure_string": "Np12 Se4 O52\n1.0\n-6.406413 0.000000 1.819882\n0.420458 0.000000 -11.711474\n0.000000 -15.966615 0.000000\nNp Se O\n12 4 52\ndirect\n0.010751 0.251068 0.319305 Np\n0.989249 0.248932 0.819305 Np\n0.989249 0.748932 0.680695 Np\n0.010751 0.751068 0.180695 Np\n0.830945 0.222448 0.564287 Np\n0.169055 0.277552 0.064287 Np\n0.169055 0.777552 0.435713 Np\n0.830945 0.722448 0.935713 Np\n0.721955 0.448029 0.131486 Np\n0.278045 0.051971 0.631486 Np\n0.278045 0.551971 0.868514 Np\n0.721955 0.948029 0.368514 Np\n0.717892 0.452285 0.789695 Se\n0.282108 0.047715 0.289695 Se\n0.282108 0.547715 0.210305 Se\n0.717892 0.952285 0.710305 Se\n0.950133 0.386203 0.564690 O\n0.049867 0.113797 0.064690 O\n0.049867 0.613797 0.435310 O\n0.950133 0.886203 0.935310 O\n0.926479 0.438008 0.855087 O\n0.073521 0.061992 0.355087 O\n0.073521 0.561992 0.144913 O\n0.926479 0.938008 0.644913 O\n0.927921 0.327022 0.066180 O\n0.072079 0.172978 0.566180 O\n0.072079 0.672978 0.933820 O\n0.927921 0.827022 0.433820 O\n0.884093 0.266548 0.711101 O\n0.115907 0.233452 0.211101 O\n0.115907 0.733452 0.288899 O\n0.884093 0.766548 0.788899 O\n0.879279 0.774024 0.080402 O\n0.120721 0.725976 0.580402 O\n0.120721 0.225976 0.919598 O\n0.879279 0.274024 0.419598 O\n0.855015 0.038575 0.786357 O\n0.144985 0.461425 0.286357 O\n0.144985 0.961425 0.213643 O\n0.855015 0.538575 0.713643 O\n0.726496 0.357541 0.222412 O\n0.273504 0.142459 0.722412 O\n0.273504 0.642459 0.777588 O\n0.726496 0.857541 0.277588 O\n0.725097 0.197193 0.867530 O\n0.274903 0.302807 0.367530 O\n0.274903 0.802807 0.132470 O\n0.725097 0.697193 0.632470 O\n0.640374 0.053815 0.642970 O\n0.359626 0.446185 0.142970 O\n0.359626 0.946185 0.357030 O\n0.640374 0.553815 0.857030 O\n0.551387 0.223931 0.564021 O\n0.448613 0.276070 0.064021 O\n0.448613 0.776069 0.435979 O\n0.551387 0.723931 0.935979 O\n0.274906 0.465993 0.963861 O\n0.725094 0.034007 0.463861 O\n0.725094 0.534007 0.036139 O\n0.274906 0.965993 0.536139 O\n0.259571 0.389643 0.797243 O\n0.740429 0.110357 0.297243 O\n0.740429 0.610357 0.202757 O\n0.259571 0.889643 0.702757 O\n0.413297 0.453791 0.601045 O\n0.586703 0.046209 0.101045 O\n0.586703 0.546209 0.398955 O\n0.413297 0.953791 0.898955 O\n",
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{
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"structure_string": "Mn4 Si8 N14\n1.0\n5.937024 0.000000 0.000000\n-2.968512 4.991999 0.000000\n0.000000 0.000000 9.443277\nMn Si N\n4 8 14\ndirect\n0.314359 0.628719 0.735838 Mn\n0.685641 0.371281 0.235838 Mn\n0.604689 0.209379 0.812735 Mn\n0.395311 0.790621 0.312735 Mn\n0.006675 0.013350 0.811481 Si\n0.993325 0.986650 0.311481 Si\n0.801566 0.127366 0.546986 Si\n0.804896 0.609790 0.558067 Si\n0.325800 0.127366 0.546986 Si\n0.198434 0.872634 0.046986 Si\n0.195104 0.390210 0.058067 Si\n0.674200 0.872634 0.046986 Si\n0.944921 0.435783 0.628828 N\n0.490862 0.435783 0.628828 N\n0.471292 0.942584 0.598295 N\n0.055079 0.564217 0.128828 N\n0.509138 0.564217 0.128828 N\n0.528708 0.057416 0.098295 N\n0.189695 0.876933 0.864939 N\n0.170559 0.341117 0.876270 N\n0.687237 0.876933 0.864939 N\n0.810305 0.123067 0.364939 N\n0.829441 0.658883 0.376270 N\n0.312763 0.123067 0.364939 N\n0.983736 0.967473 0.618545 N\n0.016264 0.032527 0.118545 N\n",
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{
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"structure_string": "Sm1 Bi2 I1 O4\n1.0\n3.989438 0.000000 0.000000\n0.000000 3.989438 0.000000\n0.000000 0.000000 9.731067\nSm Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.740751 Bi\n0.500000 0.500000 0.259249 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.852837 O\n0.500000 0.000000 0.852837 O\n0.000000 0.500000 0.147163 O\n0.500000 0.000000 0.147163 O\n",
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{
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"total_magnetization": 0.0038995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.927000Z",
"spacegroup": 59
},
{
"id": "mp-1208930",
"created_at": "2022-09-04T14:39:59.764517Z",
"structure_string": "Sm2 Cu1 Se2 O1\n1.0\n3.483183 0.000000 0.000000\n0.000000 3.483183 0.000000\n0.000000 0.000000 14.374262\nSm Cu Se O\n2 1 2 1\ndirect\n0.500000 0.500000 0.645312 Sm\n0.500000 0.500000 0.354688 Sm\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.155801 Se\n0.500000 0.500000 0.844199 Se\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sm",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se-Sm",
"density": 5.124398185769389,
"density_atomic": 0.034404330398769334,
"volume": 174.39665095806149,
"volume_molar": 17.50401966903392,
"formula_full": "Sm2 Cu1 Se2 O1",
"formula_reduced": "Sm2CuSe2O",
"formula_anonymous": "ABC2D2",
"energy": -30.21646312,
"energy_per_atom": -5.036077186666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.58546312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2438442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.464000Z",
"spacegroup": 123
},
{
"id": "mp-1204377",
"created_at": "2022-09-04T14:39:59.537924Z",
"structure_string": "Tl2 Hg12 S8 Br10\n1.0\n-7.275472 7.275472 4.538438\n7.275472 -7.275472 4.538438\n7.275472 7.275472 -4.538438\nTl Hg S Br\n2 12 8 10\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.300148 0.438879 0.214291 Hg\n0.224588 0.085857 0.785709 Hg\n0.085857 0.300148 0.861269 Hg\n0.438879 0.224588 0.138731 Hg\n0.699852 0.561121 0.785709 Hg\n0.775412 0.914143 0.214291 Hg\n0.914143 0.699852 0.138731 Hg\n0.561121 0.775412 0.861269 Hg\n0.230557 0.141236 0.371793 Hg\n0.769443 0.858764 0.628207 Hg\n0.858764 0.230557 0.089321 Hg\n0.141236 0.769443 0.910679 Hg\n0.464136 0.394218 0.328106 S\n0.066113 0.136031 0.671894 S\n0.136031 0.464136 0.069918 S\n0.394218 0.066113 0.930082 S\n0.535864 0.605782 0.671894 S\n0.933887 0.863969 0.328106 S\n0.863969 0.535864 0.930082 S\n0.605782 0.933887 0.069918 S\n0.500000 0.500000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.428306 0.172640 0.600945 Br\n0.571694 0.827360 0.399055 Br\n0.827360 0.428306 0.255666 Br\n0.172640 0.571694 0.744334 Br\n0.069286 0.313490 0.382776 Br\n0.930714 0.686510 0.617224 Br\n0.686510 0.069286 0.755796 Br\n0.313490 0.930714 0.244204 Br\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Tl",
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S-Tl",
"density": 6.690046525641654,
"density_atomic": 0.033301303465080256,
"volume": 960.9233474466007,
"volume_molar": 18.083798930918174,
"formula_full": "Tl2 Hg12 S8 Br10",
"formula_reduced": "TlHg6S4Br5",
"formula_anonymous": "AB4C5D6",
"energy": -79.36572378000001,
"energy_per_atom": -2.4801788681250003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.00172378,
"band_gap": 2.1407,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.332000Z",
"spacegroup": 87
}
]
}