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{
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{
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{
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"structure_string": "Ba8 Fe4 Ge8 O28\n1.0\n8.610893 -0.000034 -0.000017\n-0.000034 8.610892 0.000020\n-0.000026 0.000028 11.151817\nBa Fe Ge O\n8 4 8 28\ndirect\n0.333761 0.166238 0.495978 Ba\n0.333759 0.166237 0.995976 Ba\n0.166245 0.666239 0.004024 Ba\n0.166242 0.666240 0.504023 Ba\n0.666243 0.833756 0.495976 Ba\n0.666241 0.833756 0.995979 Ba\n0.833761 0.333754 0.004022 Ba\n0.833757 0.333756 0.504024 Ba\n0.499985 0.499943 0.749987 Fe\n0.999948 0.999963 0.250001 Fe\n0.500025 0.500137 0.250002 Fe\n0.999999 0.000065 0.750014 Fe\n0.138805 0.361196 0.268504 Ge\n0.138805 0.361191 0.768504 Ge\n0.361196 0.861191 0.231495 Ge\n0.361196 0.861193 0.731495 Ge\n0.861194 0.638804 0.268504 Ge\n0.861198 0.638803 0.768504 Ge\n0.638806 0.138802 0.231495 Ge\n0.638807 0.138803 0.731495 Ge\n0.000001 0.499998 0.330862 O\n0.000001 0.499998 0.830862 O\n0.499999 0.000001 0.169142 O\n0.500001 0.999996 0.669142 O\n0.136176 0.363823 0.112075 O\n0.136175 0.363823 0.612074 O\n0.363825 0.863822 0.387927 O\n0.363825 0.863822 0.887925 O\n0.863827 0.636172 0.112073 O\n0.863826 0.636173 0.612075 O\n0.636177 0.136175 0.387925 O\n0.636177 0.136173 0.887926 O\n0.312330 0.421037 0.341964 O\n0.312331 0.421049 0.841961 O\n0.187675 0.921058 0.158034 O\n0.187680 0.921059 0.658038 O\n0.687666 0.578953 0.341958 O\n0.687673 0.578949 0.841963 O\n0.812328 0.078940 0.158037 O\n0.812325 0.078933 0.658040 O\n0.578934 0.312313 0.158031 O\n0.578939 0.312325 0.658038 O\n0.921055 0.812328 0.341960 O\n0.921046 0.812326 0.841964 O\n0.421069 0.687673 0.158044 O\n0.421061 0.687673 0.658034 O\n0.078952 0.187672 0.341964 O\n0.078953 0.187666 0.841959 O\n",
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"formula_full": "Ba8 Fe4 Ge8 O28",
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{
"id": "mp-1018897",
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"structure_string": "Pr2 Co2 P2\n1.0\n3.894728 0.000000 0.000000\n0.000000 3.894728 0.000000\n0.000000 0.000000 7.687600\nPr Co P\n2 2 2\ndirect\n0.000000 0.500000 0.301224 Pr\n0.500000 0.000000 0.698776 Pr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.844338 P\n0.500000 0.000000 0.155662 P\n",
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{
"id": "mp-1095340",
"created_at": "2022-09-04T14:42:00.268441Z",
"structure_string": "Ba2 Tb2 Ag2 S6\n1.0\n2.047164 8.850951 0.000000\n-2.047164 8.850951 0.000000\n0.000000 1.949857 8.410665\nBa Tb Ag S\n2 2 2 6\ndirect\n0.135117 0.135117 0.430743 Ba\n0.864883 0.864883 0.569257 Ba\n0.163891 0.163891 0.918307 Tb\n0.836109 0.836109 0.081693 Tb\n0.516324 0.516324 0.791448 Ag\n0.483676 0.483676 0.208552 Ag\n0.325381 0.325381 0.869711 S\n0.674619 0.674619 0.130289 S\n0.675921 0.675921 0.698030 S\n0.324079 0.324079 0.301970 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
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"volume": 304.7915363480309,
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"formula_full": "Ba2 Tb2 Ag2 S6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 12
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{
"id": "mp-1222005",
"created_at": "2022-09-04T14:42:00.377769Z",
"structure_string": "Mn3 Ge1\n1.0\n8.097115 -1.344624 0.000000\n8.097115 1.344624 0.000000\n7.873824 0.000000 2.318228\nMn Ge\n3 1\ndirect\n0.247286 0.247286 0.247286 Mn\n0.500000 0.500000 0.500000 Mn\n0.752714 0.752714 0.752714 Mn\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Mn3 Ge1",
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},
{
"id": "mp-1094636",
"created_at": "2022-09-04T14:42:00.386193Z",
"structure_string": "Mg1 Ga1\n1.0\n0.000000 2.825585 2.825585\n2.825585 0.000000 2.825585\n2.825585 2.825585 0.000000\nMg Ga\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
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"spacegroup": 225
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{
"id": "mp-680480",
"created_at": "2022-09-04T14:42:00.129001Z",
"structure_string": "K18 Cd3 Pb24\n1.0\n3.507002 14.706115 0.000000\n-3.507002 14.706115 0.000000\n0.000000 8.583674 16.965130\nK Cd Pb\n18 3 24\ndirect\n0.428379 0.428379 0.446362 K\n0.725953 0.725953 0.473437 K\n0.913770 0.913770 0.608145 K\n0.086230 0.086230 0.391855 K\n0.486269 0.486269 0.218477 K\n0.044547 0.044547 0.868880 K\n0.955453 0.955453 0.131120 K\n0.210903 0.210903 0.002492 K\n0.187739 0.187739 0.812145 K\n0.077060 0.077060 0.193992 K\n0.789097 0.789097 0.997508 K\n0.812261 0.812261 0.187855 K\n0.922940 0.922940 0.806008 K\n0.571621 0.571621 0.553638 K\n0.250248 0.250248 0.311017 K\n0.513731 0.513731 0.781523 K\n0.274047 0.274047 0.526563 K\n0.749752 0.749752 0.688983 K\n0.633600 0.633600 0.112640 Cd\n0.500000 0.500000 0.000000 Cd\n0.366400 0.366400 0.887360 Cd\n0.374024 0.903405 0.665244 Pb\n0.048709 0.048709 0.658324 Pb\n0.846383 0.846383 0.485740 Pb\n0.928747 0.444555 0.194006 Pb\n0.342361 0.830348 0.015848 Pb\n0.444555 0.928747 0.194006 Pb\n0.625976 0.096595 0.334756 Pb\n0.389553 0.389553 0.143620 Pb\n0.903405 0.374024 0.665244 Pb\n0.419606 0.419606 0.701846 Pb\n0.610447 0.610447 0.856380 Pb\n0.311230 0.311230 0.076824 Pb\n0.657639 0.169652 0.984152 Pb\n0.669999 0.669999 0.339396 Pb\n0.688770 0.688770 0.923176 Pb\n0.071253 0.555445 0.805994 Pb\n0.555445 0.071253 0.805994 Pb\n0.096595 0.625976 0.334756 Pb\n0.580394 0.580394 0.298154 Pb\n0.153617 0.153617 0.514260 Pb\n0.169652 0.657639 0.984152 Pb\n0.330001 0.330001 0.660604 Pb\n0.830348 0.342361 0.015848 Pb\n0.951291 0.951291 0.341676 Pb\n",
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"volume": 1749.9319434930403,
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"formula_full": "K18 Cd3 Pb24",
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{
"id": "mp-1193019",
"created_at": "2022-09-04T14:42:00.131412Z",
"structure_string": "Mn3 Re3 Pb6 O18\n1.0\n4.139374 9.046796 0.000000\n-4.139374 9.046796 0.000000\n0.000000 1.798407 5.433624\nMn Re Pb O\n3 3 6 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.332817 0.332817 0.679171 Mn\n0.667183 0.667183 0.320829 Mn\n0.500000 0.500000 0.000000 Re\n0.833358 0.833358 0.664198 Re\n0.166642 0.166642 0.335802 Re\n0.255140 0.744860 0.500000 Pb\n0.744860 0.255140 0.500000 Pb\n0.583589 0.082494 0.193655 Pb\n0.082494 0.583589 0.193655 Pb\n0.416411 0.917506 0.806345 Pb\n0.917506 0.416411 0.806345 Pb\n0.266330 0.733670 0.000000 O\n0.733670 0.266330 0.000000 O\n0.740668 0.740668 0.942091 O\n0.259332 0.259332 0.057909 O\n0.232494 0.232494 0.551980 O\n0.767506 0.767506 0.448020 O\n0.596540 0.069157 0.645915 O\n0.069157 0.596540 0.645915 O\n0.403460 0.930843 0.354085 O\n0.930843 0.403460 0.354085 O\n0.077992 0.077992 0.632967 O\n0.922008 0.922008 0.367033 O\n0.595739 0.595739 0.721505 O\n0.404261 0.404261 0.278495 O\n0.559664 0.559664 0.232380 O\n0.440336 0.440336 0.767620 O\n0.100755 0.100755 0.137888 O\n0.899245 0.899245 0.862112 O\n",
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"volume": 406.9574871292575,
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"formula_full": "Mn3 Re3 Pb6 O18",
"formula_reduced": "MnRe(PbO3)2",
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"spacegroup": 12
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{
"id": "mp-882825",
"created_at": "2022-09-04T14:42:00.131483Z",
"structure_string": "Mn6 In6 O18\n1.0\n-3.003933 5.203760 -0.000049\n0.000062 0.000145 -11.639199\n-6.008462 -0.000344 0.000032\nMn In O\n6 6 18\ndirect\n0.999679 0.507644 0.334846 Mn\n0.665159 0.507646 0.000319 Mn\n0.665342 0.007613 0.334654 Mn\n0.334695 0.507612 0.665305 Mn\n0.000310 0.007646 0.665138 Mn\n0.334871 0.007654 0.999674 Mn\n0.000067 0.236044 0.999935 In\n0.999936 0.736040 0.000063 In\n0.666590 0.269969 0.666762 In\n0.333248 0.269972 0.333358 In\n0.333419 0.769965 0.333217 In\n0.666751 0.769971 0.666634 In\n0.000297 0.533216 0.999701 O\n0.999770 0.033215 0.000233 O\n0.666208 0.491627 0.666848 O\n0.333150 0.491627 0.333794 O\n0.333713 0.991630 0.333237 O\n0.666765 0.991629 0.666285 O\n0.311490 0.341717 0.688510 O\n0.999878 0.341586 0.311579 O\n0.688423 0.341586 0.000122 O\n0.688518 0.841722 0.311484 O\n0.000131 0.841579 0.688422 O\n0.311580 0.841574 0.999871 O\n0.643349 0.172820 0.356649 O\n0.000250 0.172820 0.643309 O\n0.356689 0.172814 0.999749 O\n0.356658 0.672827 0.643363 O\n0.999759 0.672818 0.356692 O\n0.643309 0.672816 0.000245 O\n",
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"volume": 363.93013947900283,
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"formula_full": "Mn6 In6 O18",
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{
"id": "mp-1095380",
"created_at": "2022-09-04T14:42:00.137852Z",
"structure_string": "Li4 Eu4 Bi4\n1.0\n4.925073 0.000000 0.000000\n0.000000 8.073882 0.000000\n0.000000 0.000000 8.620390\nLi Eu Bi\n4 4 4\ndirect\n0.250000 0.168200 0.927336 Li\n0.250000 0.668200 0.572664 Li\n0.750000 0.831800 0.072664 Li\n0.750000 0.331800 0.427336 Li\n0.250000 0.003705 0.289859 Eu\n0.250000 0.503705 0.210141 Eu\n0.750000 0.996295 0.710141 Eu\n0.750000 0.496295 0.789859 Eu\n0.250000 0.273950 0.593997 Bi\n0.250000 0.773950 0.906003 Bi\n0.750000 0.726050 0.406003 Bi\n0.750000 0.226050 0.093997 Bi\n",
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"formula_full": "Li4 Eu4 Bi4",
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{
"id": "mp-1521702",
"created_at": "2022-09-04T14:42:00.188626Z",
"structure_string": "K1 Eu1 Ge4 O12\n1.0\n0.000000 3.817281 3.863600\n0.000000 -3.817281 3.863600\n7.665107 0.000000 0.000000\nK Eu Ge O\n1 1 4 12\ndirect\n0.994988 0.994988 0.500000 K\n0.515580 0.515580 -0.000000 Eu\n0.494431 0.010115 0.743352 Ge\n0.494431 0.010115 0.256649 Ge\n0.010115 0.494431 0.256649 Ge\n0.010115 0.494431 0.743352 Ge\n0.746435 0.251823 0.779209 O\n0.251823 0.746435 0.779209 O\n0.251823 0.746435 0.220791 O\n0.746435 0.251823 0.220791 O\n0.714061 0.714061 0.761309 O\n0.270604 0.270604 0.777773 O\n0.270604 0.270604 0.222227 O\n0.714061 0.714061 0.238691 O\n0.515438 0.982758 -0.000000 O\n0.491448 0.023951 0.500000 O\n0.982758 0.515438 -0.000000 O\n0.023951 0.491448 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Eu",
"Ge",
"O"
],
"chemical_system": "Eu-Ge-K-O",
"density": 4.947279034103668,
"density_atomic": 0.07961190198794096,
"volume": 226.0968467092585,
"volume_molar": 7.564372423751652,
"formula_full": "K1 Eu1 Ge4 O12",
"formula_reduced": "KEu(GeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -120.12936718,
"energy_per_atom": -6.673853732222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.88536718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0363061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.826000Z",
"spacegroup": 38
},
{
"id": "mp-675402",
"created_at": "2022-09-04T14:42:00.217623Z",
"structure_string": "Cu1 Ag1 O2\n1.0\n2.932155 0.000000 0.000000\n1.222766 3.713995 0.000000\n1.429226 0.839984 4.168620\nCu Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.169186 0.337071 0.283552 O\n0.830814 0.662929 0.716448 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O",
"density": 7.440587967299107,
"density_atomic": 0.08811288972036652,
"volume": 45.396309356035516,
"volume_molar": 6.834574123163771,
"formula_full": "Cu1 Ag1 O2",
"formula_reduced": "CuAgO2",
"formula_anonymous": "ABC2",
"energy": -19.05961401,
"energy_per_atom": -4.7649035025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.68561401,
"band_gap": 0.1343999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.999000Z",
"spacegroup": 2
}
]
}