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{
"id": "mp-1519550",
"created_at": "2022-09-04T14:39:08.212086Z",
"structure_string": "Sr2 Ni1 Bi1 O6\n1.0\n-0.000000 -4.081126 -4.081126\n4.081126 0.000000 -4.081126\n4.081126 -4.081126 0.000000\nSr Ni Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.000000 -0.000000 Bi\n0.743299 0.256701 0.256701 O\n0.256701 0.743299 0.743299 O\n0.743299 0.256701 0.743299 O\n0.256701 0.743299 0.256701 O\n0.743299 0.743299 0.256701 O\n0.256701 0.256701 0.743299 O\n",
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{
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"structure_string": "Eu4 Mn2 Ge8 O24\n1.0\n7.178617 -7.197351 0.000000\n7.178617 7.197351 0.000000\n0.000000 0.000000 5.033748\nEu Mn Ge O\n4 2 8 24\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.750000 0.750000 0.500000 Eu\n0.250000 0.250000 0.500000 Eu\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.743925 0.473453 0.992382 Ge\n0.256075 0.526547 0.007618 Ge\n0.243925 0.973453 0.007618 Ge\n0.756075 0.026547 0.992382 Ge\n0.473453 0.743925 0.007618 Ge\n0.526547 0.256075 0.992382 Ge\n0.973453 0.243925 0.992382 Ge\n0.026547 0.756075 0.007618 Ge\n0.549849 0.659005 0.272277 O\n0.065387 0.324071 0.235951 O\n0.434613 0.175929 0.235951 O\n0.950151 0.840995 0.272277 O\n0.450151 0.340995 0.727723 O\n0.934613 0.675929 0.764049 O\n0.565387 0.824071 0.764049 O\n0.049849 0.159005 0.727723 O\n0.659005 0.549849 0.727723 O\n0.324071 0.065387 0.764049 O\n0.175929 0.434613 0.764049 O\n0.840995 0.950151 0.727723 O\n0.340995 0.450151 0.272277 O\n0.675929 0.934613 0.235951 O\n0.824071 0.565387 0.235951 O\n0.159005 0.049849 0.272277 O\n0.369751 0.630249 0.827749 O\n0.868164 0.368164 0.835194 O\n0.631836 0.131836 0.835194 O\n0.130249 0.869751 0.827749 O\n0.630249 0.369751 0.172251 O\n0.131836 0.631836 0.164806 O\n0.368164 0.868164 0.164806 O\n0.869751 0.130249 0.172251 O\n",
"nsites": 38,
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"volume": 520.1575800390058,
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"formula_full": "Eu4 Mn2 Ge8 O24",
"formula_reduced": "Eu2Mn(GeO3)4",
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"spacegroup": 67
},
{
"id": "mp-1183442",
"created_at": "2022-09-04T14:39:08.220450Z",
"structure_string": "Bi1 Pd2 Au1\n1.0\n0.000000 3.348941 3.348941\n3.348941 0.000000 3.348941\n3.348941 3.348941 0.000000\nBi Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
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"volume": 75.1194647743928,
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"formula_full": "Bi1 Pd2 Au1",
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"updated_at": "2021-11-28T01:34:29.029000Z",
"spacegroup": 225
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{
"id": "mp-1218990",
"created_at": "2022-09-04T14:39:08.553453Z",
"structure_string": "Sm1 Y4 Se5\n1.0\n16.693003 -2.062771 0.000000\n16.693003 2.062771 0.000000\n16.438105 0.000000 3.563720\nSm Y Se\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.599772 0.599772 0.599772 Y\n0.200043 0.200043 0.200043 Y\n0.799957 0.799957 0.799957 Y\n0.400228 0.400228 0.400228 Y\n0.701341 0.701341 0.701341 Se\n0.100107 0.100107 0.100107 Se\n0.500000 0.500000 0.500000 Se\n0.298659 0.298659 0.298659 Se\n0.899893 0.899893 0.899893 Se\n",
"nsites": 10,
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"elements": [
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"density": 6.0946730546354875,
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"volume": 245.42514632628394,
"volume_molar": 14.779847772204787,
"formula_full": "Sm1 Y4 Se5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 166
},
{
"id": "mp-1224853",
"created_at": "2022-09-04T14:39:08.200951Z",
"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
"nsites": 8,
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"density": 5.571801891721201,
"density_atomic": 0.03493850888959864,
"volume": 228.97370993361534,
"volume_molar": 17.236398894495522,
"formula_full": "Ga2 Ag2 Te2 Se2",
"formula_reduced": "GaAgTeSe",
"formula_anonymous": "ABCD",
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{
"id": "mp-1197290",
"created_at": "2022-09-04T14:39:08.210018Z",
"structure_string": "Tb12 Ga20\n1.0\n6.137740 0.000000 0.000000\n0.000000 9.735035 0.000000\n0.000000 0.000000 11.499997\nTb Ga\n12 20\ndirect\n0.848879 0.750000 0.073614 Tb\n0.651121 0.750000 0.573614 Tb\n0.151121 0.250000 0.926386 Tb\n0.348879 0.250000 0.426386 Tb\n0.889548 0.509210 0.351959 Tb\n0.610452 0.990790 0.851959 Tb\n0.110452 0.009210 0.648041 Tb\n0.389548 0.490790 0.148041 Tb\n0.110452 0.490790 0.648041 Tb\n0.389548 0.009210 0.148041 Tb\n0.889548 0.990790 0.351959 Tb\n0.610452 0.509210 0.851959 Tb\n0.874811 0.053251 0.090916 Ga\n0.625189 0.446749 0.590916 Ga\n0.125189 0.553251 0.909084 Ga\n0.374811 0.946749 0.409084 Ga\n0.125189 0.946749 0.909084 Ga\n0.374811 0.553251 0.409084 Ga\n0.874811 0.446749 0.090916 Ga\n0.625189 0.053251 0.590916 Ga\n0.175971 0.750000 0.252093 Ga\n0.324029 0.750000 0.752093 Ga\n0.824029 0.250000 0.747907 Ga\n0.675971 0.250000 0.247907 Ga\n0.370467 0.750000 0.004820 Ga\n0.129533 0.750000 0.504820 Ga\n0.629533 0.250000 0.995180 Ga\n0.870467 0.250000 0.495180 Ga\n0.602102 0.750000 0.298829 Ga\n0.897898 0.750000 0.798829 Ga\n0.397898 0.250000 0.701171 Ga\n0.102102 0.250000 0.201171 Ga\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ga-Tb",
"density": 7.9785709693421305,
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"volume": 687.1376285370088,
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"formula_full": "Tb12 Ga20",
"formula_reduced": "Tb3Ga5",
"formula_anonymous": "A3B5",
"energy": -137.38248869,
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"spacegroup": 62
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{
"id": "mp-1223419",
"created_at": "2022-09-04T14:39:08.213615Z",
"structure_string": "K2 Si10 B2 O26\n1.0\n4.753619 0.000000 0.000000\n0.000000 8.745130 0.000000\n0.000000 0.000000 13.496715\nK Si B O\n2 10 2 26\ndirect\n0.522413 0.385440 0.500000 K\n0.477587 0.885440 0.000000 K\n0.421870 0.418457 0.000000 Si\n0.578130 0.918457 0.500000 Si\n0.362725 0.830970 0.705338 Si\n0.362725 0.830970 0.294662 Si\n0.637275 0.330970 0.794662 Si\n0.637275 0.330970 0.205338 Si\n0.863085 0.673222 0.800930 Si\n0.863085 0.673222 0.199070 Si\n0.136915 0.173222 0.699070 Si\n0.136915 0.173222 0.300930 Si\n0.076476 0.100272 0.500000 B\n0.923524 0.600272 0.000000 B\n0.102860 0.710918 0.717422 O\n0.102860 0.710918 0.282578 O\n0.897140 0.210918 0.782578 O\n0.897140 0.210918 0.217422 O\n0.503629 0.811475 0.596816 O\n0.503629 0.811475 0.403184 O\n0.496371 0.311475 0.903184 O\n0.496371 0.311475 0.096816 O\n0.615339 0.571620 0.000000 O\n0.384661 0.071620 0.500000 O\n0.599923 0.794504 0.790221 O\n0.599923 0.794504 0.209779 O\n0.400077 0.294504 0.709779 O\n0.400077 0.294504 0.290221 O\n0.992644 0.694440 0.911480 O\n0.992644 0.694440 0.088520 O\n0.007356 0.194440 0.588520 O\n0.007356 0.194440 0.411480 O\n0.749982 0.502803 0.773042 O\n0.749982 0.502803 0.226958 O\n0.250018 0.002803 0.726958 O\n0.250018 0.002803 0.273042 O\n0.087368 0.457664 0.000000 O\n0.912632 0.957664 0.500000 O\n0.969327 0.611681 0.500000 O\n0.030673 0.111681 0.000000 O\n",
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"volume": 561.0721569058728,
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"formula_full": "K2 Si10 B2 O26",
"formula_reduced": "KSi5BO13",
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{
"id": "mp-1189034",
"created_at": "2022-09-04T14:39:08.228952Z",
"structure_string": "Cs2 Te4 O12\n1.0\n0.000000 5.274826 5.274826\n5.274826 0.000000 5.274826\n5.274826 5.274826 0.000000\nCs Te O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.625000 0.125000 0.125000 Te\n0.125000 0.625000 0.125000 Te\n0.125000 0.125000 0.625000 Te\n0.125000 0.125000 0.125000 Te\n0.806687 0.193313 0.193313 O\n0.193313 0.806687 0.806687 O\n0.193313 0.193313 0.806687 O\n0.806687 0.806687 0.193313 O\n0.193313 0.806687 0.193313 O\n0.806687 0.193313 0.806687 O\n0.443313 0.056687 0.056687 O\n0.056687 0.443313 0.443313 O\n0.056687 0.056687 0.443313 O\n0.443313 0.443313 0.056687 O\n0.056687 0.443313 0.056687 O\n0.443313 0.056687 0.443313 O\n",
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"elements": [
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"density": 5.477235658721388,
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"volume": 293.53129475572484,
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"formula_full": "Cs2 Te4 O12",
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{
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"structure_string": "Cr2 P4 O14\n1.0\n0.043313 -0.000470 4.800775\n6.675407 0.000123 -2.014417\n-0.000092 8.024498 -0.000790\nCr P O\n2 4 14\ndirect\n0.219723 0.727516 0.505195 Cr\n0.780234 0.272488 0.005168 Cr\n0.613000 0.491902 0.687933 P\n0.387015 0.508068 0.187867 P\n0.233812 0.103849 0.771145 P\n0.766171 0.896225 0.271102 P\n0.279475 0.511923 0.365612 O\n0.720600 0.488030 0.865613 O\n0.139804 0.913492 0.671752 O\n0.860130 0.086466 0.171741 O\n0.972350 0.171551 0.826344 O\n0.027723 0.828479 0.326322 O\n0.430185 0.093294 0.922905 O\n0.569855 0.906695 0.422921 O\n0.419056 0.269764 0.642149 O\n0.580889 0.730237 0.142136 O\n0.582001 0.366355 0.178696 O\n0.418042 0.633682 0.678780 O\n0.145052 0.460821 0.057911 O\n0.854887 0.539162 0.557907 O\n",
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{
"id": "mp-776023",
"created_at": "2022-09-04T14:39:08.331726Z",
"structure_string": "Cd8 Si8 O24\n1.0\n5.519971 0.000000 0.000000\n0.000000 9.745057 0.000000\n0.000000 0.000000 9.852316\nCd Si O\n8 8 24\ndirect\n0.250000 0.897398 0.000000 Cd\n0.250000 0.277742 0.000000 Cd\n0.750000 0.722258 0.000000 Cd\n0.750000 0.102602 0.000000 Cd\n0.250000 0.397398 0.500000 Cd\n0.250000 0.777742 0.500000 Cd\n0.750000 0.222258 0.500000 Cd\n0.750000 0.602602 0.500000 Cd\n0.083362 0.583261 0.209795 Si\n0.583362 0.416739 0.209795 Si\n0.083362 0.083261 0.290205 Si\n0.583362 0.916739 0.290205 Si\n0.416638 0.083261 0.709795 Si\n0.916638 0.916739 0.709795 Si\n0.916638 0.416739 0.790205 Si\n0.416638 0.583261 0.790205 Si\n0.091056 0.090375 0.124630 O\n0.591056 0.909625 0.124630 O\n0.568192 0.270252 0.131635 O\n0.068192 0.729748 0.131635 O\n0.826837 0.504390 0.158183 O\n0.326837 0.495610 0.158183 O\n0.326837 0.995610 0.341817 O\n0.826837 0.004390 0.341817 O\n0.068192 0.229748 0.368365 O\n0.568192 0.770252 0.368365 O\n0.091056 0.590375 0.375370 O\n0.591056 0.409625 0.375370 O\n0.908944 0.409625 0.624630 O\n0.408944 0.590375 0.624630 O\n0.431808 0.229748 0.631635 O\n0.931808 0.770252 0.631635 O\n0.173163 0.995610 0.658183 O\n0.673163 0.004390 0.658183 O\n0.173163 0.495610 0.841817 O\n0.673163 0.504390 0.841817 O\n0.931808 0.270252 0.868365 O\n0.431808 0.729748 0.868365 O\n0.408944 0.090375 0.875370 O\n0.908944 0.909625 0.875370 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-O-Si",
"density": 4.724748711745973,
"density_atomic": 0.07547454068362586,
"volume": 529.9800388010572,
"volume_molar": 7.979035984125568,
"formula_full": "Cd8 Si8 O24",
"formula_reduced": "CdSiO3",
"formula_anonymous": "ABC3",
"energy": -270.1860732,
"energy_per_atom": -6.75465183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -253.6980732,
"band_gap": 2.5256,
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"is_magnetic": false,
"total_magnetization": 0.0025586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.776000Z",
"spacegroup": 60
},
{
"id": "mp-1217982",
"created_at": "2022-09-04T14:39:08.359918Z",
"structure_string": "Sr1 Nd1 Mn1 O4\n1.0\n-1.928475 1.928475 6.400513\n1.928475 -1.928475 6.400513\n1.928475 1.928475 -6.400513\nSr Nd Mn O\n1 1 1 4\ndirect\n0.645301 0.645301 0.000000 Sr\n0.358566 0.358566 0.000000 Nd\n0.002721 0.002721 0.000000 Mn\n0.832681 0.832681 0.000000 O\n0.177260 0.177260 0.000000 O\n0.991735 0.491735 0.500000 O\n0.491735 0.991735 0.500000 O\n",
"nsites": 7,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Nd-O-Sr",
"density": 6.117908324209578,
"density_atomic": 0.07351826312439624,
"volume": 95.21443655647417,
"volume_molar": 8.191353418959675,
"formula_full": "Sr1 Nd1 Mn1 O4",
"formula_reduced": "SrNdMnO4",
"formula_anonymous": "ABCD4",
"energy": -56.27540006,
"energy_per_atom": -8.039342865714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -51.85940006,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0000728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.568000Z",
"spacegroup": 107
},
{
"id": "mp-973019",
"created_at": "2022-09-04T14:39:08.439291Z",
"structure_string": "Li1 Sm1 Cu2 P2\n1.0\n2.006087 -3.474644 0.000000\n2.006087 3.474644 0.000000\n0.000000 0.000000 6.665713\nLi Sm Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.659291 Cu\n0.666667 0.333333 0.340709 Cu\n0.333333 0.666667 0.267351 P\n0.666667 0.333333 0.732649 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Sm",
"Cu",
"P"
],
"chemical_system": "Cu-Li-P-Sm",
"density": 6.188932161933015,
"density_atomic": 0.06456758836479382,
"volume": 92.9258804913266,
"volume_molar": 9.326878876095112,
"formula_full": "Li1 Sm1 Cu2 P2",
"formula_reduced": "LiSm(CuP)2",
"formula_anonymous": "ABC2D2",
"energy": -30.45395972,
"energy_per_atom": -5.075659953333333,
"energy_above_hull": null,
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"energy_uncorrected": -30.45395972,
"band_gap": 0.0,
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"total_magnetization": 0.0002001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.399000Z",
"spacegroup": 164
}
]
}