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{
"id": "mp-1103677",
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"structure_string": "Tb3 Ga9 Pt2\n1.0\n-2.143317 4.804623 6.276531\n2.143317 -4.804623 6.276531\n2.143317 4.804623 -6.276531\nTb Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.304040 0.304040 0.000000 Tb\n0.695960 0.695960 0.000000 Tb\n0.500000 0.000000 0.500000 Ga\n0.975770 0.343982 0.631789 Ga\n0.024230 0.656018 0.368211 Ga\n0.712193 0.343982 0.368211 Ga\n0.287807 0.656018 0.631789 Ga\n0.857550 0.139031 0.718519 Ga\n0.142450 0.860969 0.281481 Ga\n0.420512 0.139031 0.281481 Ga\n0.579488 0.860969 0.718519 Ga\n0.308108 0.500000 0.808108 Pt\n0.691892 0.500000 0.191892 Pt\n",
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{
"id": "mp-1103678",
"created_at": "2022-09-04T14:39:40.434049Z",
"structure_string": "Gd4 Sb4 S4\n1.0\n3.010244 0.000000 2.820788\n2.803719 0.000000 -2.997997\n0.000000 17.512629 0.000000\nGd Sb S\n4 4 4\ndirect\n0.778366 0.251806 0.154539 Gd\n0.721634 0.248194 0.654539 Gd\n0.221634 0.748194 0.845461 Gd\n0.278366 0.751806 0.345461 Gd\n0.755802 0.748565 0.499301 Sb\n0.744198 0.751435 0.999301 Sb\n0.244198 0.251435 0.500699 Sb\n0.255802 0.248565 0.000699 Sb\n0.780790 0.249913 0.313656 S\n0.719210 0.250087 0.813656 S\n0.219210 0.750087 0.686344 S\n0.280790 0.749913 0.186344 S\n",
"nsites": 12,
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"elements": [
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"volume": 296.54834125811954,
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"formula_full": "Gd4 Sb4 S4",
"formula_reduced": "GdSbS",
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"updated_at": "2021-11-28T01:34:34.455000Z",
"spacegroup": 62
},
{
"id": "mp-1103679",
"created_at": "2022-09-04T14:46:23.437429Z",
"structure_string": "Cu2 W2 O8\n1.0\n-5.472930 0.000000 0.000000\n-0.464673 -6.412628 0.000000\n1.997026 3.040508 5.651324\nCu W O\n2 2 8\ndirect\n0.580980 0.771444 0.366343 Cu\n0.419020 0.228556 0.633657 Cu\n0.741818 0.312661 0.350937 W\n0.258182 0.687339 0.649063 W\n0.437476 0.463930 0.280101 O\n0.562524 0.536070 0.719899 O\n0.220293 0.868334 0.925829 O\n0.779707 0.131666 0.074171 O\n0.642386 0.083324 0.419984 O\n0.357614 0.916676 0.580016 O\n0.908318 0.629134 0.420097 O\n0.091682 0.370866 0.579903 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Cu-O-W",
"density": 5.2139718388828875,
"density_atomic": 0.060502747755398247,
"volume": 198.33809942837385,
"volume_molar": 9.953499606904524,
"formula_full": "Cu2 W2 O8",
"formula_reduced": "CuWO4",
"formula_anonymous": "ABC4",
"energy": -92.65931308,
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"updated_at": "2021-11-28T01:37:30.662000Z",
"spacegroup": 2
},
{
"id": "mp-1103681",
"created_at": "2022-09-04T14:39:45.078658Z",
"structure_string": "Sm4 Co3 B6\n1.0\n-2.657869 -4.603564 0.000000\n2.657869 -4.603564 0.000000\n0.000000 -3.069042 7.484839\nSm Co B\n4 3 6\ndirect\n0.255977 0.255977 0.232070 Sm\n0.744023 0.744023 0.767930 Sm\n0.410485 0.410485 0.768544 Sm\n0.589515 0.589515 0.231456 Sm\n0.000000 0.000000 0.000000 Co\n0.113683 0.113683 0.658951 Co\n0.886317 0.886317 0.341049 Co\n0.167525 0.832475 0.500000 B\n0.832475 0.500000 0.500000 B\n0.500000 0.167525 0.500000 B\n0.167525 0.500000 0.500000 B\n0.500000 0.832475 0.500000 B\n0.832475 0.167525 0.500000 B\n",
"nsites": 13,
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"elements": [
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"B"
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"density": 7.643474974072214,
"density_atomic": 0.07097462990581352,
"volume": 183.164040689632,
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"formula_full": "Sm4 Co3 B6",
"formula_reduced": "Sm4(CoB2)3",
"formula_anonymous": "A3B4C6",
"energy": -84.58935235,
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"updated_at": "2021-11-28T01:34:29.912000Z",
"spacegroup": 166
},
{
"id": "mp-1103683",
"created_at": "2022-09-04T14:40:22.379587Z",
"structure_string": "Tm2 W2 Cl2 O8\n1.0\n-5.898011 0.000704 1.353586\n-1.808364 -6.047357 1.809616\n0.021488 -0.032436 6.975144\nTm W Cl O\n2 2 2 8\ndirect\n0.239086 0.204854 0.867936 Tm\n0.760914 0.795146 0.132064 Tm\n0.376891 0.355248 0.264992 W\n0.623109 0.644752 0.735008 W\n0.006152 0.023627 0.224308 Cl\n0.993848 0.976373 0.775692 Cl\n0.344387 0.258334 0.534875 O\n0.655613 0.741666 0.465125 O\n0.426958 0.471333 0.806870 O\n0.573042 0.528667 0.193130 O\n0.909678 0.482855 0.810470 O\n0.090322 0.517145 0.189530 O\n0.479890 0.124762 0.132333 O\n0.520110 0.875238 0.867667 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"W",
"Cl",
"O"
],
"chemical_system": "Cl-O-Tm-W",
"density": 6.038822694176629,
"density_atomic": 0.05629202035843,
"volume": 248.7031005612758,
"volume_molar": 10.698036278774557,
"formula_full": "Tm2 W2 Cl2 O8",
"formula_reduced": "TmWClO4",
"formula_anonymous": "ABCD4",
"energy": -116.8152579,
"energy_per_atom": -8.343946992857143,
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"updated_at": "2021-11-28T01:34:50.306000Z",
"spacegroup": 2
},
{
"id": "mp-1103684",
"created_at": "2022-09-04T14:40:29.836549Z",
"structure_string": "Fe4 Si2 O8\n1.0\n-2.831165 3.226773 3.841343\n2.831165 -3.226773 3.841343\n2.831165 3.226773 -3.841343\nFe Si O\n4 2 8\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.766727 0.755254 0.488527 O\n0.233273 0.244746 0.511473 O\n0.233273 0.721800 0.988527 O\n0.766727 0.278200 0.011473 O\n0.180666 0.239716 0.940950 O\n0.201235 0.760284 0.440950 O\n0.819334 0.760284 0.059050 O\n0.798765 0.239716 0.559050 O\n",
"nsites": 14,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.821134763911129,
"density_atomic": 0.09973586566070247,
"volume": 140.3707673990363,
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"formula_full": "Fe4 Si2 O8",
"formula_reduced": "Fe2SiO4",
"formula_anonymous": "AB2C4",
"energy": -110.95510408,
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"updated_at": "2021-11-28T01:34:52.024000Z",
"spacegroup": 74
},
{
"id": "mp-1103685",
"created_at": "2022-09-04T14:47:59.434450Z",
"structure_string": "Rb2 Mo6 Se6\n1.0\n4.729670 -8.192029 0.000000\n4.729670 8.192029 0.000000\n0.000000 0.000000 4.537061\nRb Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n0.824988 0.972979 0.250000 Mo\n0.147991 0.175012 0.250000 Mo\n0.027021 0.852009 0.250000 Mo\n0.175012 0.027021 0.750000 Mo\n0.972979 0.147991 0.750000 Mo\n0.852009 0.824988 0.750000 Mo\n0.346392 0.054455 0.250000 Se\n0.945545 0.291937 0.250000 Se\n0.708063 0.653608 0.250000 Se\n0.653608 0.945545 0.750000 Se\n0.291937 0.346392 0.750000 Se\n0.054455 0.708063 0.750000 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mo",
"Se"
],
"chemical_system": "Mo-Rb-Se",
"density": 5.763701001291722,
"density_atomic": 0.03981998577805755,
"volume": 351.58224510754536,
"volume_molar": 15.123412633960426,
"formula_full": "Rb2 Mo6 Se6",
"formula_reduced": "Rb(MoSe)3",
"formula_anonymous": "AB3C3",
"energy": -100.85868223,
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"updated_at": "2021-11-28T01:38:25.178000Z",
"spacegroup": 176
},
{
"id": "mp-1103688",
"created_at": "2022-09-04T14:41:15.377958Z",
"structure_string": "Nd6 Pt8\n1.0\n4.416844 -6.864803 0.000000\n4.416844 6.864803 0.000000\n-6.252655 0.000000 5.247698\nNd Pt\n6 8\ndirect\n0.281289 0.405338 0.029271 Nd\n0.405338 0.029271 0.281289 Nd\n0.029271 0.281289 0.405338 Nd\n0.718711 0.594662 0.970729 Nd\n0.594662 0.970729 0.718711 Nd\n0.970729 0.718711 0.594662 Nd\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.553866 0.222663 0.058539 Pt\n0.222663 0.058539 0.553866 Pt\n0.058539 0.553866 0.222663 Pt\n0.446134 0.777337 0.941461 Pt\n0.777337 0.941461 0.446134 Pt\n0.941461 0.446134 0.777337 Pt\n",
"nsites": 14,
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"elements": [
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],
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"density": 12.659691501768558,
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"volume": 318.2284245909983,
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"formula_full": "Nd6 Pt8",
"formula_reduced": "Nd3Pt4",
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"updated_at": "2021-11-28T01:35:14.546000Z",
"spacegroup": 148
},
{
"id": "mp-1103690",
"created_at": "2022-09-04T14:39:10.916479Z",
"structure_string": "Lu2 W2 Cl2 O8\n1.0\n5.986285 0.000000 0.000000\n2.159263 6.168320 0.000000\n1.545834 1.560132 6.604037\nLu W Cl O\n2 2 2 8\ndirect\n0.241364 0.201987 0.867469 Lu\n0.758636 0.798013 0.132531 Lu\n0.378111 0.356170 0.265159 W\n0.621889 0.643830 0.734841 W\n0.004097 0.027229 0.224175 Cl\n0.995903 0.972771 0.775825 Cl\n0.347775 0.255623 0.535035 O\n0.652225 0.744377 0.464965 O\n0.423296 0.469377 0.808736 O\n0.576704 0.530623 0.191264 O\n0.911439 0.479812 0.807301 O\n0.088561 0.520188 0.192699 O\n0.477356 0.124362 0.132251 O\n0.522644 0.875638 0.867749 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.241011551509634,
"density_atomic": 0.05741088645922233,
"volume": 243.85618936477994,
"volume_molar": 10.489544982513712,
"formula_full": "Lu2 W2 Cl2 O8",
"formula_reduced": "LuWClO4",
"formula_anonymous": "ABCD4",
"energy": -116.85081371,
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"updated_at": "2021-11-28T01:34:42.434000Z",
"spacegroup": 2
},
{
"id": "mp-1103691",
"created_at": "2022-09-04T14:45:57.385433Z",
"structure_string": "Er10 Ru4\n1.0\n0.000000 6.261477 0.000000\n0.919202 0.000000 -7.202081\n-7.781736 -3.130738 0.000000\nEr Ru\n10 4\ndirect\n0.791277 0.584550 0.813788 Er\n0.977489 0.915450 0.186212 Er\n0.208723 0.415450 0.186212 Er\n0.022511 0.084550 0.813788 Er\n0.205425 0.685162 0.564608 Er\n0.640817 0.814838 0.435392 Er\n0.794575 0.314838 0.435392 Er\n0.359183 0.185162 0.564608 Er\n0.418053 0.750000 0.000000 Er\n0.581947 0.250000 0.000000 Er\n0.602172 0.923612 0.780022 Ru\n0.822149 0.576388 0.219978 Ru\n0.397828 0.076388 0.219978 Ru\n0.177851 0.423612 0.780022 Ru\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.827592187665857,
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"volume": 350.92255614532627,
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"formula_full": "Er10 Ru4",
"formula_reduced": "Er5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.25308194,
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"spacegroup": 15
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{
"id": "mp-1103692",
"created_at": "2022-09-04T14:42:11.098542Z",
"structure_string": "Ce9 Rh6\n1.0\n6.045349 -4.363611 0.000000\n6.045349 4.363611 0.000000\n2.895637 0.000000 6.870417\nCe Rh\n9 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.795178 0.795178 0.795178 Ce\n0.204822 0.204822 0.204822 Ce\n0.165981 0.390374 0.663322 Ce\n0.663322 0.165981 0.390374 Ce\n0.390374 0.663322 0.165981 Ce\n0.834019 0.609626 0.336678 Ce\n0.336678 0.834019 0.609626 Ce\n0.609626 0.336678 0.834019 Ce\n0.953591 0.166387 0.590906 Rh\n0.590906 0.953591 0.166387 Rh\n0.166387 0.590906 0.953591 Rh\n0.046409 0.833613 0.409094 Rh\n0.409094 0.046409 0.833613 Rh\n0.833613 0.409094 0.046409 Rh\n",
"nsites": 15,
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"elements": [
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"density": 8.605467735186961,
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"volume": 362.47703671644746,
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"formula_full": "Ce9 Rh6",
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"energy": -106.3658085,
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},
{
"id": "mp-1103697",
"created_at": "2022-09-04T14:43:58.223284Z",
"structure_string": "Bi4 Pd6 Se4\n1.0\n4.287231 5.972927 0.000000\n-4.287231 5.972927 0.000000\n0.000000 5.904562 6.175331\nBi Pd Se\n4 6 4\ndirect\n0.250609 0.250609 0.741113 Bi\n0.749391 0.749391 0.258887 Bi\n0.214992 0.214992 0.303353 Bi\n0.785008 0.785008 0.696647 Bi\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.024859 0.024859 0.198518 Pd\n0.975141 0.975141 0.801482 Pd\n0.722928 0.277072 0.500000 Pd\n0.277072 0.722928 0.500000 Pd\n0.742728 0.322167 0.178664 Se\n0.322167 0.742728 0.178664 Se\n0.257272 0.677833 0.821336 Se\n0.677833 0.257272 0.821336 Se\n",
"nsites": 14,
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"elements": [
"Bi",
"Pd",
"Se"
],
"chemical_system": "Bi-Pd-Se",
"density": 9.399745990076543,
"density_atomic": 0.04426634942350296,
"volume": 316.26732681432236,
"volume_molar": 13.604331141891226,
"formula_full": "Bi4 Pd6 Se4",
"formula_reduced": "Bi2Pd3Se2",
"formula_anonymous": "A2B2C3",
"energy": -67.63462028000001,
"energy_per_atom": -4.831044305714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.74662028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.931000Z",
"spacegroup": 12
}
]
}