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{
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{
"id": "mp-631421",
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"structure_string": "Cr1 Ga1 Te1\n1.0\n0.000000 3.358118 3.358118\n3.358118 0.000000 3.358118\n3.358118 3.358118 0.000000\nCr Ga Te\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Te\n",
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{
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},
{
"id": "mp-570442",
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"structure_string": "Th6 Mg23\n1.0\n0.000000 7.153707 7.153707\n7.153707 0.000000 7.153707\n7.153707 7.153707 0.000000\nTh Mg\n6 23\ndirect\n0.183636 0.816364 0.183636 Th\n0.183636 0.816364 0.816364 Th\n0.183636 0.183636 0.816364 Th\n0.816364 0.183636 0.183636 Th\n0.816364 0.816364 0.183636 Th\n0.816364 0.183636 0.816364 Th\n0.619797 0.619797 0.619797 Mg\n0.169999 0.490003 0.169999 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.830001 0.830001 0.830001 Mg\n0.830001 0.830001 0.509997 Mg\n0.169999 0.169999 0.490003 Mg\n0.619797 0.619797 0.140608 Mg\n0.380203 0.859392 0.380203 Mg\n0.500000 0.500000 0.000000 Mg\n0.140608 0.619797 0.619797 Mg\n0.859392 0.380203 0.380203 Mg\n0.830001 0.509997 0.830001 Mg\n0.169999 0.169999 0.169999 Mg\n0.490003 0.169999 0.169999 Mg\n0.500000 0.000000 0.500000 Mg\n0.619797 0.140608 0.619797 Mg\n0.380203 0.380203 0.380203 Mg\n0.380203 0.380203 0.859392 Mg\n0.500000 0.000000 0.000000 Mg\n0.509997 0.830001 0.830001 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 29,
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"spacegroup": 225
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{
"id": "mp-643123",
"created_at": "2022-09-04T14:46:56.965168Z",
"structure_string": "K10 Ag2 N4 O4\n1.0\n13.902954 0.000000 0.000000\n0.000000 5.244482 0.000000\n0.000000 0.005128 6.925522\nK Ag N O\n10 2 4 4\ndirect\n0.712581 0.514673 0.912174 K\n0.281316 0.511572 0.598125 K\n0.781316 0.488428 0.401875 K\n0.212581 0.485327 0.087826 K\n0.877065 0.999575 0.030307 K\n0.119204 0.996625 0.480407 K\n0.619204 0.003375 0.519593 K\n0.377065 0.000425 0.969693 K\n0.502175 0.467868 0.247984 K\n0.002175 0.532132 0.752016 K\n0.998344 0.496333 0.250415 Ag\n0.498344 0.503667 0.749585 Ag\n0.855680 0.986665 0.597296 N\n0.155108 0.971259 0.891176 N\n0.655108 0.028741 0.108824 N\n0.355680 0.013335 0.402704 N\n0.882883 0.498885 0.066535 O\n0.115427 0.494680 0.430392 O\n0.615427 0.505320 0.569608 O\n0.382883 0.501115 0.933465 O\n",
"nsites": 20,
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"formula_full": "K10 Ag2 N4 O4",
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"formula_anonymous": "AB2C2D5",
"energy": -73.88157699000001,
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{
"id": "mp-867178",
"created_at": "2022-09-04T14:41:48.035979Z",
"structure_string": "Pr1 Mg1 Cd2\n1.0\n0.000000 3.696198 3.696198\n3.696198 0.000000 3.696198\n3.696198 3.696198 0.000000\nPr Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
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"elements": [
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"volume": 100.99402451561141,
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"formula_full": "Pr1 Mg1 Cd2",
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"formula_anonymous": "ABC2",
"energy": -9.56242582,
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"updated_at": "2021-11-28T01:35:25.418000Z",
"spacegroup": 225
},
{
"id": "mp-1192551",
"created_at": "2022-09-04T14:43:37.995196Z",
"structure_string": "Ce6 Mg23 Si1\n1.0\n0.000000 7.235154 7.235154\n7.235154 0.000000 7.235154\n7.235154 7.235154 0.000000\nCe Mg Si\n6 23 1\ndirect\n0.796291 0.796291 0.203709 Ce\n0.203709 0.796291 0.203709 Ce\n0.796291 0.203709 0.203709 Ce\n0.203709 0.203709 0.796291 Ce\n0.796291 0.203709 0.796291 Ce\n0.203709 0.796291 0.796291 Ce\n0.829143 0.829143 0.512571 Mg\n0.829143 0.512571 0.829143 Mg\n0.512571 0.829143 0.829143 Mg\n0.829143 0.829143 0.829143 Mg\n0.170857 0.170857 0.487429 Mg\n0.170857 0.487429 0.170857 Mg\n0.487429 0.170857 0.170857 Mg\n0.170857 0.170857 0.170857 Mg\n0.620958 0.620958 0.137126 Mg\n0.620958 0.137126 0.620958 Mg\n0.137126 0.620958 0.620958 Mg\n0.620958 0.620958 0.620958 Mg\n0.379042 0.379042 0.862874 Mg\n0.379042 0.862874 0.379042 Mg\n0.862874 0.379042 0.379042 Mg\n0.379042 0.379042 0.379042 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.1299837032980755,
"density_atomic": 0.039604808761502706,
"volume": 757.4837737674187,
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"formula_full": "Ce6 Mg23 Si1",
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"spacegroup": 225
},
{
"id": "mp-20024",
"created_at": "2022-09-04T14:44:14.957660Z",
"structure_string": "La2 Cu2 Sn2\n1.0\n2.305446 -3.993150 0.000000\n2.305446 3.993150 0.000000\n0.000000 0.000000 8.228179\nLa Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
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"formula_full": "La2 Cu2 Sn2",
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{
"id": "mp-22945",
"created_at": "2022-09-04T14:48:11.645278Z",
"structure_string": "Te2 Rh2 Cl2\n1.0\n1.859793 6.805286 0.000000\n-1.859793 6.805286 0.000000\n0.000000 3.135933 5.985049\nTe Rh Cl\n2 2 2\ndirect\n0.140202 0.140202 0.527374 Te\n0.859798 0.859798 0.472626 Te\n0.749225 0.749225 0.246847 Rh\n0.250775 0.250775 0.753153 Rh\n0.637564 0.637564 0.031815 Cl\n0.362436 0.362436 0.968185 Cl\n",
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{
"id": "mp-1072802",
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"structure_string": "Ca2 Zn2 Sn2\n1.0\n2.311633 -4.003866 0.000000\n2.311633 4.003866 0.000000\n0.000000 0.000000 8.184329\nCa Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
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{
"id": "mp-976582",
"created_at": "2022-09-04T14:43:03.479651Z",
"structure_string": "Hf2 Sb6\n1.0\n3.248925 -5.627304 0.000000\n3.248925 5.627304 0.000000\n0.000000 0.000000 5.524485\nHf Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.177397 0.354793 0.250000 Sb\n0.645207 0.822603 0.250000 Sb\n0.177397 0.822603 0.250000 Sb\n0.822603 0.645207 0.750000 Sb\n0.354793 0.177397 0.750000 Sb\n0.822603 0.177397 0.750000 Sb\n",
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"formula_full": "Hf2 Sb6",
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{
"id": "mp-616190",
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"structure_string": "Tl8 Re12 Se24\n1.0\n5.054831 8.796182 0.000000\n-5.054831 8.796182 0.000000\n0.000000 0.124227 12.493812\nTl Re Se\n8 12 24\ndirect\n0.351274 0.855580 0.514393 Tl\n0.784464 0.215536 0.750000 Tl\n0.144420 0.648726 0.985607 Tl\n0.215536 0.784464 0.250000 Tl\n0.412154 0.587846 0.750000 Tl\n0.855580 0.351274 0.014393 Tl\n0.648726 0.144420 0.485607 Tl\n0.587846 0.412154 0.250000 Tl\n0.527575 0.885414 0.126755 Re\n0.182393 0.397687 0.580000 Re\n0.992022 0.686066 0.524913 Re\n0.686066 0.992022 0.024913 Re\n0.007978 0.313934 0.475087 Re\n0.472425 0.114586 0.873245 Re\n0.397687 0.182393 0.080000 Re\n0.313934 0.007978 0.975087 Re\n0.602313 0.817607 0.920000 Re\n0.885414 0.527575 0.626755 Re\n0.114586 0.472425 0.373245 Re\n0.817607 0.602313 0.420000 Re\n0.751859 0.925506 0.829280 Se\n0.802601 0.707921 0.068113 Se\n0.925506 0.751859 0.329280 Se\n0.248141 0.074494 0.170720 Se\n0.707921 0.802601 0.568113 Se\n0.944211 0.394550 0.280046 Se\n0.553676 0.278666 0.977773 Se\n0.558488 0.730442 0.307147 Se\n0.935719 0.989346 0.080297 Se\n0.064281 0.010654 0.919703 Se\n0.074494 0.248141 0.670720 Se\n0.010654 0.064281 0.419703 Se\n0.197399 0.292079 0.931887 Se\n0.730442 0.558488 0.807147 Se\n0.394550 0.944211 0.780046 Se\n0.989346 0.935719 0.580297 Se\n0.721334 0.446324 0.522227 Se\n0.605450 0.055789 0.219954 Se\n0.441512 0.269558 0.692853 Se\n0.269558 0.441512 0.192853 Se\n0.278666 0.553676 0.477773 Se\n0.292079 0.197399 0.431887 Se\n0.446324 0.721334 0.022227 Se\n0.055789 0.605450 0.719954 Se\n",
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"formula_full": "Tl8 Re12 Se24",
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{
"id": "mp-1212748",
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"structure_string": "Fe3 As2 O8\n1.0\n-0.129732 0.000000 -4.806996\n-4.825908 -7.031428 1.112046\n-4.825908 7.031428 1.112046\nFe As O\n3 2 8\ndirect\n0.000000 0.599495 0.400505 Fe\n0.000000 0.400505 0.599495 Fe\n0.000000 0.000000 0.000000 Fe\n0.628589 0.688623 0.688623 As\n0.371411 0.311377 0.311377 As\n0.766545 0.537509 0.748592 O\n0.233455 0.462491 0.251408 O\n0.233455 0.251408 0.462491 O\n0.766545 0.748592 0.537509 O\n0.665625 0.867566 0.867566 O\n0.334375 0.132434 0.132434 O\n0.731061 0.375511 0.375511 O\n0.268939 0.624489 0.624489 O\n",
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"elements": [
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"O"
],
"chemical_system": "As-Fe-O",
"density": 2.252965553697048,
"density_atomic": 0.039602675879225745,
"volume": 328.2606468220843,
"volume_molar": 15.20639862408645,
"formula_full": "Fe3 As2 O8",
"formula_reduced": "Fe3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -92.72704909,
"energy_per_atom": -7.13284993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.46304909,
"band_gap": 1.7859,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.874000Z",
"spacegroup": 12
}
]
}