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{
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{
"id": "mp-1227403",
"created_at": "2022-09-04T14:40:41.680997Z",
"structure_string": "Bi1 Sb3 Te6\n1.0\n20.616245 -2.182162 0.000000\n20.616245 2.182162 0.000000\n20.385270 0.000000 3.772551\nBi Sb Te\n1 3 6\ndirect\n0.199196 0.199196 0.199196 Bi\n0.698984 0.698984 0.698984 Sb\n0.301073 0.301073 0.301073 Sb\n0.800560 0.800560 0.800560 Sb\n0.606787 0.606787 0.606787 Te\n0.106490 0.106490 0.106490 Te\n0.894538 0.894538 0.894538 Te\n0.393312 0.393312 0.393312 Te\n0.000061 0.000061 0.000061 Te\n0.499000 0.499000 0.499000 Te\n",
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"formula_full": "Bi1 Sb3 Te6",
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"spacegroup": 160
},
{
"id": "mp-1249",
"created_at": "2022-09-04T14:40:29.499593Z",
"structure_string": "Mg2 F4\n1.0\n4.694000 0.000000 0.000000\n0.000000 4.694000 0.000000\n0.000000 0.000000 3.094638\nMg F\n2 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.696651 0.696651 0.000000 F\n0.196651 0.803349 0.500000 F\n0.303349 0.303349 0.000000 F\n0.803349 0.196651 0.500000 F\n",
"nsites": 6,
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"volume": 68.186127243768,
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"formula_full": "Mg2 F4",
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"updated_at": "2021-11-28T01:34:58.653000Z",
"spacegroup": 136
},
{
"id": "mp-772173",
"created_at": "2022-09-04T14:40:43.431981Z",
"structure_string": "Cr8 P8 O40\n1.0\n5.042466 0.000000 0.000000\n0.000000 12.682384 0.000000\n0.000000 6.365139 11.109631\nCr P O\n8 8 40\ndirect\n0.732241 0.563115 0.128750 Cr\n0.232241 0.436885 0.371250 Cr\n0.736473 0.063977 0.307182 Cr\n0.236473 0.936023 0.192818 Cr\n0.763527 0.063977 0.807182 Cr\n0.263527 0.936023 0.692818 Cr\n0.767759 0.563115 0.628750 Cr\n0.267759 0.436885 0.871250 Cr\n0.761837 0.844486 0.090367 P\n0.747084 0.343969 0.063384 P\n0.752916 0.343969 0.563384 P\n0.261837 0.155514 0.409633 P\n0.738163 0.844486 0.590367 P\n0.247084 0.656031 0.436616 P\n0.252916 0.656031 0.936616 P\n0.238163 0.155514 0.909633 P\n0.051336 0.862529 0.121082 O\n0.060856 0.624089 0.041818 O\n0.716408 0.708871 0.140721 O\n0.458179 0.373301 0.014169 O\n0.810421 0.414122 0.129737 O\n0.483433 0.502788 0.224889 O\n0.983433 0.497212 0.275111 O\n0.310421 0.585878 0.370263 O\n0.770170 0.207658 0.151268 O\n0.276555 0.089243 0.046689 O\n0.216408 0.291129 0.359279 O\n0.560856 0.375911 0.458182 O\n0.041821 0.373301 0.514169 O\n0.551336 0.137471 0.378918 O\n0.070005 0.109300 0.347722 O\n0.978809 0.985187 0.236249 O\n0.478809 0.014813 0.263751 O\n0.570005 0.890700 0.152278 O\n0.729830 0.207658 0.651268 O\n0.223445 0.089243 0.546689 O\n0.776555 0.910757 0.453311 O\n0.270170 0.792342 0.348732 O\n0.429995 0.109300 0.847722 O\n0.521191 0.985187 0.736249 O\n0.021191 0.014813 0.763751 O\n0.929995 0.890700 0.652278 O\n0.448664 0.862529 0.621082 O\n0.958179 0.626699 0.485831 O\n0.439144 0.624089 0.541818 O\n0.783592 0.708871 0.640721 O\n0.723445 0.910757 0.953311 O\n0.229830 0.792342 0.848732 O\n0.689579 0.414122 0.629737 O\n0.016567 0.502788 0.724889 O\n0.516567 0.497212 0.775111 O\n0.189579 0.585878 0.870263 O\n0.541821 0.626699 0.985831 O\n0.283592 0.291129 0.859279 O\n0.939144 0.375911 0.958182 O\n0.948664 0.137471 0.878918 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.047157314268553,
"density_atomic": 0.07882146733310239,
"volume": 710.466347490614,
"volume_molar": 7.640229196127768,
"formula_full": "Cr8 P8 O40",
"formula_reduced": "CrPO5",
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"energy": -437.45824225,
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"updated_at": "2021-11-28T01:35:10.885000Z",
"spacegroup": 14
},
{
"id": "mp-1096439",
"created_at": "2022-09-04T14:40:43.432249Z",
"structure_string": "Li1 Zn2 Ru1\n1.0\n-5.108648 5.307352 7.549837\n5.108648 -5.307352 7.549837\n5.108648 5.307352 -7.549837\nLi Zn Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.256336 0.256336 Zn\n0.000000 0.743664 0.743664 Zn\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ru"
],
"chemical_system": "Li-Ru-Zn",
"density": 0.4843448865138712,
"density_atomic": 0.0048851573033103,
"volume": 818.8067961065458,
"volume_molar": 123.27424453495595,
"formula_full": "Li1 Zn2 Ru1",
"formula_reduced": "LiZn2Ru",
"formula_anonymous": "ABC2",
"energy": -6.57950841,
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"updated_at": "2021-11-28T01:35:09.901000Z",
"spacegroup": 71
},
{
"id": "mp-574485",
"created_at": "2022-09-04T14:40:28.639033Z",
"structure_string": "Cs8 Ga4 Se10\n1.0\n8.118977 0.000000 0.000000\n1.511049 9.416707 0.000000\n0.855035 2.633026 11.133172\nCs Ga Se\n8 4 10\ndirect\n0.420665 0.326502 0.087735 Cs\n0.579335 0.673498 0.912265 Cs\n0.200502 0.078442 0.867572 Cs\n0.054511 0.606980 0.750661 Cs\n0.799498 0.921558 0.132428 Cs\n0.945489 0.393020 0.249339 Cs\n0.578553 0.710354 0.499826 Cs\n0.421447 0.289646 0.500174 Cs\n0.905217 0.086784 0.598771 Ga\n0.094783 0.913216 0.401229 Ga\n0.274817 0.719934 0.210074 Ga\n0.725183 0.280066 0.789926 Ga\n0.904322 0.340317 0.600761 Se\n0.193825 0.956909 0.585677 Se\n0.448209 0.411973 0.764063 Se\n0.149598 0.691589 0.035888 Se\n0.850402 0.308411 0.964112 Se\n0.551791 0.588027 0.235937 Se\n0.095678 0.659683 0.399239 Se\n0.265719 0.986083 0.219449 Se\n0.734281 0.013917 0.780551 Se\n0.806175 0.043091 0.414323 Se\n",
"nsites": 22,
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"elements": [
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"Ga",
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],
"chemical_system": "Cs-Ga-Se",
"density": 4.158753229793771,
"density_atomic": 0.025846598314163534,
"volume": 851.1758387928496,
"volume_molar": 23.299548694189134,
"formula_full": "Cs8 Ga4 Se10",
"formula_reduced": "Cs4Ga2Se5",
"formula_anonymous": "A2B4C5",
"energy": -82.01324271,
"energy_per_atom": -3.7278746686363635,
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"updated_at": "2021-11-28T01:34:49.743000Z",
"spacegroup": 2
},
{
"id": "mp-1246296",
"created_at": "2022-09-04T14:40:53.440823Z",
"structure_string": "Mg16 Si40 N64\n1.0\n10.486666 0.000000 0.000000\n0.000000 9.596850 0.000000\n0.000000 0.000000 13.393963\nMg Si N\n16 40 64\ndirect\n0.098525 0.126912 0.007118 Mg\n0.598525 0.373088 0.992882 Mg\n0.901475 0.626912 0.492882 Mg\n0.401475 0.873088 0.507118 Mg\n0.901475 0.873088 0.992882 Mg\n0.401475 0.626912 0.007118 Mg\n0.098525 0.373088 0.507118 Mg\n0.598525 0.126912 0.492882 Mg\n0.373805 0.064339 0.077852 Mg\n0.873805 0.435661 0.922148 Mg\n0.626195 0.564339 0.422148 Mg\n0.126195 0.935661 0.577852 Mg\n0.626195 0.935661 0.922148 Mg\n0.126195 0.564339 0.077852 Mg\n0.373805 0.435661 0.577852 Mg\n0.873805 0.064339 0.422148 Mg\n0.406082 0.215729 0.852907 Si\n0.906082 0.284271 0.147093 Si\n0.593918 0.715729 0.647093 Si\n0.093918 0.784271 0.352907 Si\n0.593918 0.784271 0.147093 Si\n0.093918 0.715729 0.852907 Si\n0.406082 0.284271 0.352907 Si\n0.906082 0.215729 0.647093 Si\n0.170992 0.227777 0.723887 Si\n0.670992 0.272223 0.276113 Si\n0.829008 0.727777 0.776113 Si\n0.329008 0.772223 0.223887 Si\n0.829008 0.772223 0.276113 Si\n0.329008 0.727777 0.723887 Si\n0.170992 0.272223 0.223887 Si\n0.670992 0.227777 0.776113 Si\n0.254712 0.961432 0.848181 Si\n0.754712 0.538568 0.151819 Si\n0.745288 0.461432 0.651819 Si\n0.245288 0.038568 0.348181 Si\n0.745288 0.038568 0.151819 Si\n0.245288 0.461432 0.848181 Si\n0.254712 0.538568 0.348181 Si\n0.754712 0.961432 0.651819 Si\n0.985876 0.990130 0.783515 Si\n0.485876 0.509870 0.216485 Si\n0.014124 0.490130 0.716485 Si\n0.514124 0.009870 0.283515 Si\n0.014124 0.009870 0.216485 Si\n0.514124 0.490130 0.783515 Si\n0.985876 0.509870 0.283515 Si\n0.485876 0.990130 0.716485 Si\n0.835902 0.157819 0.954784 Si\n0.335902 0.342181 0.045216 Si\n0.164098 0.657819 0.545216 Si\n0.664098 0.842181 0.454784 Si\n0.164098 0.842181 0.045216 Si\n0.664098 0.657819 0.954784 Si\n0.835902 0.342181 0.454784 Si\n0.335902 0.157819 0.545216 Si\n0.935103 0.272447 0.022126 N\n0.435103 0.227553 0.977874 N\n0.064897 0.772447 0.477874 N\n0.564897 0.727553 0.522126 N\n0.064897 0.727553 0.977874 N\n0.564897 0.772447 0.022126 N\n0.935103 0.227553 0.522126 N\n0.435103 0.272447 0.477874 N\n0.945705 0.050917 0.897122 N\n0.445705 0.449083 0.102878 N\n0.054295 0.550917 0.602878 N\n0.554295 0.949083 0.397122 N\n0.054295 0.949083 0.102878 N\n0.554295 0.550917 0.897122 N\n0.945705 0.449083 0.397122 N\n0.445705 0.050917 0.602878 N\n0.740030 0.271802 0.888026 N\n0.240030 0.228198 0.111974 N\n0.259970 0.771802 0.611974 N\n0.759970 0.728198 0.388026 N\n0.259970 0.728198 0.111974 N\n0.759970 0.771802 0.888026 N\n0.740030 0.228198 0.388026 N\n0.240030 0.271802 0.611974 N\n0.255230 0.959096 0.975539 N\n0.755230 0.540904 0.024461 N\n0.744770 0.459096 0.524461 N\n0.244770 0.040904 0.475539 N\n0.744770 0.040904 0.024461 N\n0.244770 0.459096 0.975539 N\n0.255230 0.540904 0.475539 N\n0.755230 0.959096 0.524461 N\n0.036839 0.117937 0.696285 N\n0.536839 0.382063 0.303715 N\n0.963161 0.617937 0.803715 N\n0.463161 0.882063 0.196285 N\n0.963161 0.882063 0.303715 N\n0.463161 0.617937 0.696285 N\n0.036839 0.382063 0.196285 N\n0.536839 0.117937 0.803715 N\n0.380796 0.881488 0.783337 N\n0.880796 0.618512 0.216663 N\n0.619204 0.381488 0.716663 N\n0.119204 0.118512 0.283337 N\n0.619204 0.118512 0.216663 N\n0.119204 0.381488 0.783337 N\n0.380796 0.618512 0.283337 N\n0.880796 0.881488 0.716663 N\n0.263078 0.136647 0.812401 N\n0.763078 0.363353 0.187599 N\n0.736922 0.636647 0.687599 N\n0.236922 0.863353 0.312401 N\n0.736922 0.863353 0.187599 N\n0.236922 0.636647 0.812401 N\n0.263078 0.363353 0.312401 N\n0.763078 0.136647 0.687599 N\n0.116764 0.881643 0.800742 N\n0.616764 0.618357 0.199258 N\n0.883236 0.381643 0.699258 N\n0.383236 0.118357 0.300742 N\n0.883236 0.118357 0.199258 N\n0.383236 0.381643 0.800742 N\n0.116764 0.618357 0.300742 N\n0.616764 0.881643 0.699258 N\n",
"nsites": 120,
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"elements": [
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"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 2.9673021082944806,
"density_atomic": 0.08902377542761697,
"volume": 1347.954514662985,
"volume_molar": 6.764643187814983,
"formula_full": "Mg16 Si40 N64",
"formula_reduced": "Mg2Si5N8",
"formula_anonymous": "A2B5C8",
"energy": -925.15751751,
"energy_per_atom": -7.70964597925,
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"updated_at": "2021-11-28T01:35:02.157000Z",
"spacegroup": 61
},
{
"id": "mp-1232048",
"created_at": "2022-09-04T14:40:43.611511Z",
"structure_string": "Nd4 Mg2 Se8\n1.0\n-4.369662 4.369662 4.607561\n4.369662 -4.369662 4.607561\n4.369662 4.369662 -4.607561\nNd Mg Se\n4 2 8\ndirect\n0.875000 0.754422 0.379422 Nd\n0.504422 0.125000 0.879422 Nd\n0.375000 0.495578 0.620578 Nd\n0.245578 0.625000 0.120578 Nd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506557 0.376272 0.266323 Se\n0.759766 0.493443 0.869715 Se\n0.109949 0.240234 0.733677 Se\n0.623728 0.890051 0.130285 Se\n0.243443 0.009766 0.369715 Se\n0.990234 0.359949 0.233677 Se\n0.640051 0.873728 0.630285 Se\n0.126272 0.756557 0.766323 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.932622716996774,
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"volume": 351.90608359673945,
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"formula_full": "Nd4 Mg2 Se8",
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"spacegroup": 122
},
{
"id": "mp-4324",
"created_at": "2022-09-04T14:40:29.526324Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n0.000000 5.592851 5.592851\n5.592851 0.000000 5.592851\n5.592851 5.592851 0.000000\nTm Cd S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.366728 0.366728 0.366728 S\n0.350183 0.883272 0.883272 S\n0.883272 0.883272 0.350183 S\n0.883272 0.350183 0.883272 S\n0.366728 0.366728 0.899817 S\n0.366728 0.899817 0.366728 S\n0.883272 0.883272 0.883272 S\n0.899817 0.366728 0.366728 S\n",
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"elements": [
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],
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"density": 5.491390210944559,
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"volume": 349.8885606648085,
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"formula_full": "Tm4 Cd2 S8",
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"updated_at": "2021-11-28T01:34:51.998000Z",
"spacegroup": 227
},
{
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{
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}