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{
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{
"id": "mp-983410",
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{
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{
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{
"id": "mp-1219813",
"created_at": "2022-09-04T14:45:31.134999Z",
"structure_string": "Ru3 N12 Cl8 O6\n1.0\n-2.741794 4.584991 11.974725\n2.741794 -4.584991 11.974725\n2.741794 4.584991 -11.974725\nRu N Cl O\n3 12 8 6\ndirect\n0.212009 0.212009 0.000000 Ru\n0.787991 0.787991 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.557437 0.319151 0.761715 N\n0.442563 0.680849 0.238285 N\n0.557437 0.795722 0.238285 N\n0.442563 0.204278 0.761715 N\n0.121171 0.396395 0.275225 N\n0.878829 0.603605 0.724775 N\n0.121171 0.845946 0.724775 N\n0.878829 0.154054 0.275225 N\n0.258841 0.497389 0.238549 N\n0.741159 0.502611 0.761451 N\n0.258841 0.020292 0.761451 N\n0.741159 0.979708 0.238549 N\n0.820413 0.000000 0.820413 Cl\n0.179587 0.000000 0.179587 Cl\n0.975518 0.618995 0.356523 Cl\n0.737528 0.381005 0.356523 Cl\n0.262472 0.618995 0.643477 Cl\n0.024482 0.381005 0.643477 Cl\n0.584272 0.084272 0.500000 Cl\n0.415728 0.915728 0.500000 Cl\n0.004645 0.169771 0.834874 O\n0.665102 0.830229 0.834874 O\n0.334898 0.169771 0.165126 O\n0.995355 0.830229 0.165126 O\n0.933410 0.500000 0.433410 O\n0.066590 0.500000 0.566590 O\n",
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"formula_full": "Ru3 N12 Cl8 O6",
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{
"id": "mp-1212939",
"created_at": "2022-09-04T14:45:31.155006Z",
"structure_string": "Dy16 Cd4 Pd4\n1.0\n0.000000 6.863262 6.863262\n6.863262 0.000000 6.863262\n6.863262 6.863262 0.000000\nDy Cd Pd\n16 4 4\ndirect\n0.603755 0.603755 0.603755 Dy\n0.603755 0.603755 0.188736 Dy\n0.603755 0.188736 0.603755 Dy\n0.188736 0.603755 0.603755 Dy\n0.061287 0.438713 0.438713 Dy\n0.438713 0.061287 0.061287 Dy\n0.438713 0.061287 0.438713 Dy\n0.061287 0.438713 0.061287 Dy\n0.438713 0.438713 0.061287 Dy\n0.061287 0.061287 0.438713 Dy\n0.183524 0.816476 0.816476 Dy\n0.816476 0.183524 0.183524 Dy\n0.816476 0.183524 0.816476 Dy\n0.183524 0.816476 0.183524 Dy\n0.816476 0.816476 0.183524 Dy\n0.183524 0.183524 0.816476 Dy\n0.832260 0.832260 0.832260 Cd\n0.832260 0.832260 0.503221 Cd\n0.832260 0.503221 0.832260 Cd\n0.503221 0.832260 0.832260 Cd\n0.394195 0.394195 0.394195 Pd\n0.394195 0.394195 0.817414 Pd\n0.394195 0.817414 0.394195 Pd\n0.817414 0.394195 0.394195 Pd\n",
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"density": 8.925296802567106,
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"volume": 646.5792005295265,
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},
{
"id": "mp-1045325",
"created_at": "2022-09-04T14:45:30.936682Z",
"structure_string": "Zn2 Mo16 O20\n1.0\n-3.222874 3.222874 12.922737\n3.222874 -3.222874 12.922737\n3.222874 3.222874 -12.922737\nZn Mo O\n2 16 20\ndirect\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.792360 0.548942 0.756582 Mo\n0.298942 0.042360 0.256582 Mo\n0.785778 0.042360 0.743418 Mo\n0.792360 0.035778 0.243418 Mo\n0.957640 0.701058 0.743418 Mo\n0.451058 0.207640 0.243418 Mo\n0.964222 0.207640 0.756582 Mo\n0.957640 0.214222 0.256582 Mo\n0.123613 0.390057 0.266444 Mo\n0.140057 0.373613 0.766444 Mo\n0.607170 0.373613 0.233556 Mo\n0.123613 0.857170 0.733556 Mo\n0.626387 0.392830 0.766444 Mo\n0.142830 0.876387 0.266444 Mo\n0.609943 0.876387 0.733556 Mo\n0.626387 0.859943 0.233556 Mo\n0.375000 0.625000 0.250000 O\n0.206184 0.971754 0.765569 O\n0.040482 0.823126 0.782644 O\n0.573126 0.290482 0.282644 O\n0.007838 0.290482 0.717356 O\n0.040482 0.257838 0.217356 O\n0.709518 0.426874 0.717356 O\n0.176874 0.959518 0.217356 O\n0.742162 0.959518 0.782644 O\n0.709518 0.992162 0.282644 O\n0.721754 0.456184 0.265569 O\n0.559385 0.793816 0.765569 O\n0.028246 0.793816 0.234431 O\n0.543816 0.278246 0.734431 O\n0.206184 0.440615 0.234431 O\n0.190615 0.456184 0.734431 O\n0.375000 0.125000 0.750000 O\n0.875000 0.625000 0.250000 O\n0.375000 0.625000 0.750000 O\n0.543816 0.809385 0.265569 O\n",
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"formula_full": "Zn2 Mo16 O20",
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"energy": -321.53395041,
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{
"id": "mp-1518769",
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"structure_string": "Sr1 La1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.153957 -4.153957\n4.153957 -0.000000 -4.153957\n4.153957 -4.153957 0.000000\nSr La Fe Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.738056 0.261944 0.261944 O\n0.261944 0.738056 0.738056 O\n0.738056 0.261944 0.738056 O\n0.261944 0.738056 0.261944 O\n0.738056 0.738056 0.261944 O\n0.261944 0.261944 0.738056 O\n",
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"formula_full": "Sr1 La1 Fe1 Bi1 O6",
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{
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"structure_string": "Ca20 Sb12\n1.0\n8.315983 0.000000 0.000000\n0.000000 9.588597 0.000000\n0.000000 0.000000 12.643620\nCa Sb\n20 12\ndirect\n0.308402 0.958298 0.078095 Ca\n0.808402 0.041702 0.421905 Ca\n0.691598 0.458298 0.921905 Ca\n0.191598 0.541702 0.578095 Ca\n0.691598 0.041702 0.921905 Ca\n0.191598 0.958298 0.578095 Ca\n0.308402 0.541702 0.078095 Ca\n0.808402 0.458298 0.421905 Ca\n0.680893 0.750000 0.227635 Ca\n0.180893 0.250000 0.272365 Ca\n0.319107 0.250000 0.772365 Ca\n0.819107 0.750000 0.727635 Ca\n0.153673 0.750000 0.292903 Ca\n0.653673 0.250000 0.207097 Ca\n0.846327 0.250000 0.707097 Ca\n0.346327 0.750000 0.792903 Ca\n0.535582 0.750000 0.504675 Ca\n0.035582 0.250000 0.995325 Ca\n0.464418 0.250000 0.495325 Ca\n0.964418 0.750000 0.004675 Ca\n0.938349 0.011673 0.171005 Sb\n0.438349 0.988327 0.328995 Sb\n0.061651 0.511673 0.828995 Sb\n0.561651 0.488327 0.671005 Sb\n0.061651 0.988327 0.828995 Sb\n0.561651 0.011673 0.671005 Sb\n0.938349 0.488327 0.171005 Sb\n0.438349 0.511673 0.328995 Sb\n0.576845 0.750000 0.984623 Sb\n0.076845 0.250000 0.515377 Sb\n0.423155 0.250000 0.015377 Sb\n0.923155 0.750000 0.484623 Sb\n",
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{
"id": "mp-1227866",
"created_at": "2022-09-04T14:45:31.006799Z",
"structure_string": "Ce9 Se6 N3 O3\n1.0\n2.005946 12.259218 0.000000\n-2.005946 12.259218 0.000000\n0.000000 0.891895 9.324525\nCe Se N O\n9 6 3 3\ndirect\n0.462451 0.462451 0.679154 Ce\n0.538473 0.538473 0.320991 Ce\n0.090168 0.090168 0.647560 Ce\n0.907267 0.907267 0.352954 Ce\n0.187645 0.187645 0.008974 Ce\n0.812565 0.812565 0.991772 Ce\n0.000462 0.000462 0.995224 Ce\n0.280379 0.280379 0.662986 Ce\n0.719441 0.719441 0.337327 Ce\n0.131962 0.131962 0.325151 Se\n0.867522 0.867522 0.673254 Se\n0.411666 0.411666 0.036438 Se\n0.589417 0.589417 0.969550 Se\n0.309765 0.309765 0.329278 Se\n0.689874 0.689874 0.672373 Se\n0.276348 0.276348 0.901358 N\n0.723831 0.723831 0.099391 N\n0.002268 0.002268 0.756410 N\n0.447550 0.447550 0.430236 O\n0.552539 0.552539 0.562923 O\n0.998406 0.998406 0.246697 O\n",
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"formula_full": "Ce9 Se6 N3 O3",
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{
"id": "mp-1027873",
"created_at": "2022-09-04T14:45:31.013861Z",
"structure_string": "Cs1 Mg14 Zr1\n1.0\n6.574226 -0.057884 0.000000\n-3.337242 5.780272 0.000000\n0.000000 0.000000 10.558015\nCs Mg Zr\n1 14 1\ndirect\n0.162928 0.831464 0.125000 Cs\n0.164808 0.332403 0.625000 Mg\n0.168431 0.834215 0.625000 Mg\n0.665630 0.331610 0.125000 Mg\n0.667857 0.330362 0.625000 Mg\n0.665630 0.834020 0.125000 Mg\n0.667857 0.837494 0.625000 Mg\n0.335742 0.182406 0.387211 Mg\n0.335742 0.182406 0.862789 Mg\n0.335742 0.653337 0.387211 Mg\n0.335742 0.653337 0.862789 Mg\n0.837774 0.168888 0.370697 Mg\n0.837774 0.168888 0.879303 Mg\n0.815930 0.657966 0.392092 Mg\n0.815930 0.657966 0.857908 Mg\n0.186483 0.343241 0.125000 Zr\n",
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{
"id": "mp-1249486",
"created_at": "2022-09-04T14:45:30.943771Z",
"structure_string": "Mn12 Si12 O48\n1.0\n-5.782822 5.782822 5.782822\n5.782822 -5.782822 5.782822\n5.782822 5.782822 -5.782822\nMn Si O\n12 12 48\ndirect\n0.375000 0.125000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.375000 0.750000 Mn\n0.125000 0.250000 0.375000 Mn\n0.625000 0.250000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.589934 0.896923 0.366976 O\n0.366976 0.589934 0.896923 O\n0.277042 0.306989 0.910066 O\n0.470053 0.603077 0.193011 O\n0.306989 0.896923 0.029947 O\n0.133024 0.029947 0.222958 O\n0.366976 0.277042 0.470053 O\n0.896923 0.366976 0.589934 O\n0.193011 0.222958 0.589934 O\n0.470053 0.366976 0.277042 O\n0.896923 0.029947 0.306989 O\n0.603077 0.910066 0.133024 O\n0.910066 0.133024 0.603077 O\n0.277042 0.470053 0.366976 O\n0.589934 0.193011 0.222958 O\n0.222958 0.589934 0.193011 O\n0.029947 0.306989 0.896923 O\n0.910066 0.277042 0.306989 O\n0.029947 0.222958 0.133024 O\n0.806989 0.777042 0.410066 O\n0.193011 0.470053 0.603077 O\n0.603077 0.193011 0.470053 O\n0.222958 0.133024 0.029947 O\n0.133024 0.603077 0.910066 O\n0.410066 0.103077 0.633024 O\n0.633024 0.410066 0.103077 O\n0.722958 0.693011 0.089934 O\n0.529947 0.396923 0.806989 O\n0.693011 0.103077 0.970053 O\n0.866976 0.970053 0.777042 O\n0.633024 0.722958 0.529947 O\n0.103077 0.633024 0.410066 O\n0.866976 0.396923 0.089934 O\n0.777042 0.866976 0.970053 O\n0.396923 0.806989 0.529947 O\n0.693011 0.089934 0.722958 O\n0.806989 0.529947 0.396923 O\n0.970053 0.777042 0.866976 O\n0.089934 0.722958 0.693011 O\n0.970053 0.693011 0.103077 O\n0.777042 0.410066 0.806989 O\n0.410066 0.806989 0.777042 O\n0.722958 0.529947 0.633024 O\n0.089934 0.866976 0.396923 O\n0.396923 0.089934 0.866976 O\n0.103077 0.970053 0.693011 O\n0.529947 0.633024 0.722958 O\n0.306989 0.910066 0.277042 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.7873084705176594,
"density_atomic": 0.093079283468563,
"volume": 773.5341025086166,
"volume_molar": 6.469904511065496,
"formula_full": "Mn12 Si12 O48",
"formula_reduced": "MnSiO4",
"formula_anonymous": "ABC4",
"energy": -559.77083179,
"energy_per_atom": -7.774594885972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.77883179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9826965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.160000Z",
"spacegroup": 230
},
{
"id": "mp-1224754",
"created_at": "2022-09-04T14:45:30.951850Z",
"structure_string": "Fe3 Pd1\n1.0\n1.498045 -2.101420 0.000000\n1.498045 2.101420 0.000000\n0.000000 0.000000 8.226071\nFe Pd\n3 1\ndirect\n0.500000 0.500000 0.736938 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.263062 Fe\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Pd"
],
"chemical_system": "Fe-Pd",
"density": 8.783511186064345,
"density_atomic": 0.0772324516767989,
"volume": 51.7917004206876,
"volume_molar": 7.7974227533282985,
"formula_full": "Fe3 Pd1",
"formula_reduced": "Fe3Pd",
"formula_anonymous": "AB3",
"energy": -30.38714243,
"energy_per_atom": -7.5967856075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.38714243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1804541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.632000Z",
"spacegroup": 65
}
]
}