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{
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"structure_string": "K8 Be12 Co8 F48\n1.0\n10.254019 0.000000 0.000000\n0.000000 10.254019 0.000000\n0.000000 0.000000 10.254019\nK Be Co F\n8 12 8 48\ndirect\n0.051069 0.051069 0.051069 K\n0.448931 0.948931 0.551069 K\n0.948931 0.551069 0.448931 K\n0.551069 0.448931 0.948931 K\n0.815793 0.815793 0.815793 K\n0.684207 0.184207 0.315793 K\n0.184207 0.315793 0.684207 K\n0.315793 0.684207 0.184207 K\n0.020749 0.214323 0.376146 Be\n0.479251 0.785677 0.876146 Be\n0.979251 0.714323 0.123854 Be\n0.376146 0.020749 0.214323 Be\n0.520749 0.285677 0.623854 Be\n0.876146 0.479251 0.785677 Be\n0.123854 0.979251 0.714323 Be\n0.623854 0.520749 0.285677 Be\n0.214323 0.376146 0.020749 Be\n0.714323 0.123854 0.979251 Be\n0.285677 0.623854 0.520749 Be\n0.785677 0.876146 0.479251 Be\n0.336054 0.336054 0.336054 Co\n0.163946 0.663946 0.836054 Co\n0.663946 0.836054 0.163946 Co\n0.836054 0.163946 0.663946 Co\n0.600134 0.600134 0.600134 Co\n0.899866 0.399866 0.100134 Co\n0.399866 0.100134 0.899866 Co\n0.100134 0.899866 0.399866 Co\n0.016281 0.068726 0.328823 F\n0.483719 0.931274 0.828823 F\n0.983719 0.568726 0.171177 F\n0.328823 0.016281 0.068726 F\n0.516281 0.431274 0.671177 F\n0.828823 0.483719 0.931274 F\n0.171177 0.983719 0.568726 F\n0.671177 0.516281 0.431274 F\n0.068726 0.328823 0.016281 F\n0.568726 0.171177 0.983719 F\n0.431274 0.671177 0.516281 F\n0.931274 0.828823 0.483719 F\n0.267542 0.496479 0.437880 F\n0.232458 0.503521 0.937880 F\n0.732458 0.996479 0.062120 F\n0.437880 0.267542 0.496479 F\n0.767542 0.003521 0.562120 F\n0.937880 0.232458 0.503521 F\n0.062120 0.732458 0.996479 F\n0.562120 0.767542 0.003521 F\n0.496479 0.437880 0.267542 F\n0.996479 0.062120 0.732458 F\n0.003521 0.562120 0.767542 F\n0.503521 0.937880 0.232458 F\n0.047226 0.804320 0.228474 F\n0.452774 0.195680 0.728474 F\n0.952774 0.304320 0.271526 F\n0.228474 0.047226 0.804320 F\n0.547226 0.695680 0.771526 F\n0.728474 0.452774 0.195680 F\n0.271526 0.952774 0.304320 F\n0.771526 0.547226 0.695680 F\n0.804320 0.228474 0.047226 F\n0.304320 0.271526 0.952774 F\n0.695680 0.771526 0.547226 F\n0.195680 0.728474 0.452774 F\n0.163315 0.258156 0.403165 F\n0.336685 0.741844 0.903165 F\n0.836685 0.758156 0.096835 F\n0.403165 0.163315 0.258156 F\n0.663315 0.241844 0.596835 F\n0.903165 0.336685 0.741844 F\n0.096835 0.836685 0.758156 F\n0.596835 0.663315 0.241844 F\n0.258156 0.403165 0.163315 F\n0.758156 0.096835 0.836685 F\n0.241844 0.596835 0.663315 F\n0.741844 0.903165 0.336685 F\n",
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{
"id": "mp-1213813",
"created_at": "2022-09-04T14:40:40.474593Z",
"structure_string": "Cs8 Zr4 Mn4 P12 O48\n1.0\n10.402694 0.000000 0.000000\n0.000000 10.402694 0.000000\n0.000000 0.000000 10.402694\nCs Zr Mn P O\n8 4 4 12 48\ndirect\n0.818295 0.818295 0.818295 Cs\n0.681705 0.181705 0.318295 Cs\n0.181705 0.318295 0.681705 Cs\n0.318295 0.681705 0.181705 Cs\n0.040883 0.040883 0.040883 Cs\n0.459117 0.959117 0.540883 Cs\n0.959117 0.540883 0.459117 Cs\n0.540883 0.459117 0.959117 Cs\n0.337525 0.337525 0.337525 Zr\n0.162475 0.662475 0.837525 Zr\n0.662475 0.837525 0.162475 Zr\n0.837525 0.162475 0.662475 Zr\n0.604245 0.604245 0.604245 Mn\n0.895755 0.395755 0.104245 Mn\n0.395755 0.104245 0.895755 Mn\n0.104245 0.895755 0.395755 Mn\n0.020998 0.205938 0.371986 P\n0.479002 0.794062 0.871986 P\n0.979002 0.705938 0.128014 P\n0.371986 0.020998 0.205938 P\n0.520998 0.294062 0.628014 P\n0.871986 0.479002 0.794062 P\n0.128014 0.979002 0.705938 P\n0.628014 0.520998 0.294062 P\n0.205938 0.371986 0.020998 P\n0.705938 0.128014 0.979002 P\n0.294062 0.628014 0.520998 P\n0.794062 0.871986 0.479002 P\n0.276005 0.496851 0.449045 O\n0.223995 0.503149 0.949045 O\n0.723995 0.996851 0.050955 O\n0.449045 0.276005 0.496851 O\n0.776005 0.003149 0.550955 O\n0.949045 0.223995 0.503149 O\n0.050955 0.723995 0.996851 O\n0.550955 0.776005 0.003149 O\n0.496851 0.449045 0.276005 O\n0.996851 0.050955 0.723995 O\n0.003149 0.550955 0.776005 O\n0.503149 0.949045 0.223995 O\n0.160087 0.257680 0.391574 O\n0.339913 0.742320 0.891574 O\n0.839913 0.757680 0.108426 O\n0.391574 0.160087 0.257680 O\n0.660087 0.242320 0.608426 O\n0.891574 0.339913 0.742320 O\n0.108426 0.839913 0.757680 O\n0.608426 0.660087 0.242320 O\n0.257680 0.391574 0.160087 O\n0.757680 0.108426 0.839913 O\n0.242320 0.608426 0.660087 O\n0.742320 0.891574 0.339913 O\n0.049983 0.783008 0.231941 O\n0.450017 0.216992 0.731941 O\n0.950017 0.283008 0.268059 O\n0.231941 0.049983 0.783008 O\n0.549983 0.716992 0.768059 O\n0.731941 0.450017 0.216992 O\n0.268059 0.950017 0.283008 O\n0.768059 0.549983 0.716992 O\n0.783008 0.231941 0.049983 O\n0.283008 0.268059 0.950017 O\n0.716992 0.768059 0.549983 O\n0.216992 0.731941 0.450017 O\n0.019632 0.062463 0.332607 O\n0.480368 0.937537 0.832607 O\n0.980368 0.562463 0.167393 O\n0.332607 0.019632 0.062463 O\n0.519632 0.437537 0.667393 O\n0.832607 0.480368 0.937537 O\n0.167393 0.980368 0.562463 O\n0.667393 0.519632 0.437537 O\n0.062463 0.332607 0.019632 O\n0.562463 0.167393 0.980368 O\n0.437537 0.667393 0.519632 O\n0.937537 0.832607 0.480368 O\n",
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{
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"structure_string": "Ba4 Na4 In8 P12 O48\n1.0\n10.295426 0.000000 0.000000\n0.000000 10.295426 0.000000\n0.000000 0.000000 10.295426\nBa Na In P O\n4 4 8 12 48\ndirect\n0.194171 0.305829 0.694171 Ba\n0.305829 0.694171 0.194171 Ba\n0.694171 0.194171 0.305829 Ba\n0.805829 0.805829 0.805829 Ba\n0.074411 0.074411 0.074411 Na\n0.425589 0.925589 0.574411 Na\n0.574411 0.425589 0.925589 Na\n0.925589 0.574411 0.425589 Na\n0.089850 0.910150 0.410150 In\n0.169201 0.669201 0.830799 In\n0.330799 0.330799 0.330799 In\n0.410150 0.089850 0.910150 In\n0.589850 0.589850 0.589850 In\n0.669201 0.830799 0.169201 In\n0.830799 0.169201 0.669201 In\n0.910150 0.410150 0.089850 In\n0.013567 0.224069 0.373068 P\n0.126932 0.986433 0.724069 P\n0.224069 0.373068 0.013567 P\n0.275931 0.626932 0.513567 P\n0.373068 0.013567 0.224069 P\n0.486433 0.775931 0.873068 P\n0.513567 0.275931 0.626932 P\n0.626932 0.513567 0.275931 P\n0.724069 0.126932 0.986433 P\n0.775931 0.873068 0.486433 P\n0.873068 0.486433 0.775931 P\n0.986433 0.724069 0.126932 P\n0.025881 0.086071 0.310629 O\n0.014776 0.085443 0.719758 O\n0.047101 0.818043 0.225653 O\n0.077196 0.851653 0.771263 O\n0.086071 0.310629 0.025881 O\n0.085443 0.719758 0.014776 O\n0.148347 0.271263 0.422804 O\n0.181957 0.725653 0.452899 O\n0.219758 0.485224 0.914557 O\n0.189371 0.974119 0.586071 O\n0.225653 0.047101 0.818043 O\n0.228737 0.577196 0.648347 O\n0.271263 0.422804 0.148347 O\n0.274347 0.952899 0.318043 O\n0.310629 0.025881 0.086071 O\n0.280242 0.514776 0.414557 O\n0.318043 0.274347 0.952899 O\n0.351653 0.728737 0.922804 O\n0.414557 0.280242 0.514776 O\n0.413929 0.689371 0.525881 O\n0.422804 0.148347 0.271263 O\n0.452899 0.181957 0.725653 O\n0.485224 0.914557 0.219758 O\n0.474119 0.913929 0.810629 O\n0.525881 0.413929 0.689371 O\n0.514776 0.414557 0.280242 O\n0.547101 0.681957 0.774347 O\n0.577196 0.648347 0.228737 O\n0.586071 0.189371 0.974119 O\n0.585443 0.780242 0.985224 O\n0.648347 0.228737 0.577196 O\n0.681957 0.774347 0.547101 O\n0.719758 0.014776 0.085443 O\n0.689371 0.525881 0.413929 O\n0.725653 0.452899 0.181957 O\n0.728737 0.922804 0.351653 O\n0.771263 0.077196 0.851653 O\n0.774347 0.547101 0.681957 O\n0.810629 0.474119 0.913929 O\n0.780242 0.985224 0.585443 O\n0.818043 0.225653 0.047101 O\n0.851653 0.771263 0.077196 O\n0.914557 0.219758 0.485224 O\n0.913929 0.810629 0.474119 O\n0.922804 0.351653 0.728737 O\n0.952899 0.318043 0.274347 O\n0.985224 0.585443 0.780242 O\n0.974119 0.586071 0.189371 O\n",
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{
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{
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"structure_string": "Li8 V12 Co4 O32\n1.0\n8.410620 0.001590 -0.003584\n0.001587 8.409605 0.001074\n-0.003574 0.001074 8.409144\nLi V Co O\n8 12 4 32\ndirect\n0.125868 0.874433 0.373914 Li\n0.247725 0.747965 0.752206 Li\n0.252161 0.252018 0.251954 Li\n0.374258 0.125708 0.873981 Li\n0.625864 0.626014 0.625725 Li\n0.747927 0.752160 0.248160 Li\n0.752161 0.247826 0.747842 Li\n0.874117 0.374017 0.125841 Li\n0.119360 0.621606 0.127215 V\n0.121444 0.374169 0.880395 V\n0.125521 0.120464 0.621652 V\n0.373708 0.879779 0.121054 V\n0.378421 0.625443 0.379333 V\n0.379604 0.378612 0.625575 V\n0.621254 0.878284 0.875047 V\n0.621484 0.125868 0.120493 V\n0.627077 0.380115 0.378734 V\n0.875264 0.620671 0.877984 V\n0.878549 0.873616 0.620529 V\n0.879779 0.121137 0.374283 V\n0.001058 0.498859 0.501068 Co\n0.498957 0.501183 0.001179 Co\n0.501042 0.001027 0.499033 Co\n0.998579 0.998958 0.998642 Co\n0.108913 0.130308 0.398510 O\n0.101341 0.890564 0.629942 O\n0.111768 0.611887 0.888039 O\n0.130582 0.398225 0.109016 O\n0.121450 0.140042 0.855292 O\n0.137399 0.362598 0.637680 O\n0.142934 0.621538 0.359622 O\n0.139719 0.855880 0.121861 O\n0.359260 0.144530 0.622434 O\n0.355673 0.377566 0.859499 O\n0.361329 0.638146 0.138411 O\n0.377843 0.859390 0.355389 O\n0.369807 0.601537 0.608932 O\n0.388062 0.387991 0.387854 O\n0.398768 0.109347 0.129829 O\n0.391129 0.869839 0.898545 O\n0.609157 0.369841 0.601436 O\n0.601198 0.609365 0.369826 O\n0.611942 0.887686 0.112052 O\n0.629989 0.101035 0.890363 O\n0.622516 0.359651 0.144437 O\n0.638667 0.138216 0.361935 O\n0.644790 0.877985 0.640705 O\n0.641120 0.644385 0.878301 O\n0.859792 0.356862 0.378341 O\n0.855290 0.121532 0.140022 O\n0.863024 0.862201 0.862851 O\n0.878796 0.640235 0.642993 O\n0.869873 0.898458 0.390977 O\n0.887731 0.111738 0.611918 O\n0.898245 0.391338 0.869596 O\n0.890713 0.630233 0.101639 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.949197960916452,
"density_atomic": 0.09415268938645793,
"volume": 594.7785492365822,
"volume_molar": 6.396143115234445,
"formula_full": "Li8 V12 Co4 O32",
"formula_reduced": "Li2V3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -441.56045635,
"energy_per_atom": -7.885008149107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.62445635,
"band_gap": 1.6401999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.390000Z",
"spacegroup": 198
},
{
"id": "mp-1210699",
"created_at": "2022-09-04T14:40:54.318762Z",
"structure_string": "Mn8 Be12 Tl8 F48\n1.0\n10.413346 0.000000 0.000000\n0.000000 10.413346 0.000000\n0.000000 0.000000 10.413346\nMn Be Tl F\n8 12 8 48\ndirect\n0.334730 0.334730 0.334730 Mn\n0.165270 0.665270 0.834730 Mn\n0.665270 0.834730 0.165270 Mn\n0.834730 0.165270 0.665270 Mn\n0.598200 0.598200 0.598200 Mn\n0.901800 0.401800 0.098200 Mn\n0.401800 0.098200 0.901800 Mn\n0.098200 0.901800 0.401800 Mn\n0.018853 0.215508 0.375814 Be\n0.481147 0.784492 0.875814 Be\n0.981147 0.715508 0.124186 Be\n0.375814 0.018853 0.215508 Be\n0.518853 0.284492 0.624186 Be\n0.875814 0.481147 0.784492 Be\n0.124186 0.981147 0.715508 Be\n0.624186 0.518853 0.284492 Be\n0.215508 0.375814 0.018853 Be\n0.715508 0.124186 0.981147 Be\n0.284492 0.624186 0.518853 Be\n0.784492 0.875814 0.481147 Be\n0.049008 0.049008 0.049008 Tl\n0.450992 0.950992 0.549008 Tl\n0.950992 0.549008 0.450992 Tl\n0.549008 0.450992 0.950992 Tl\n0.816714 0.816714 0.816714 Tl\n0.683286 0.183286 0.316714 Tl\n0.183286 0.316714 0.683286 Tl\n0.316714 0.683286 0.183286 Tl\n0.011306 0.072975 0.328736 F\n0.488694 0.927025 0.828736 F\n0.988694 0.572975 0.171264 F\n0.328736 0.011306 0.072975 F\n0.511306 0.427025 0.671264 F\n0.828736 0.488694 0.927025 F\n0.171264 0.988694 0.572975 F\n0.671264 0.511306 0.427025 F\n0.072975 0.328736 0.011306 F\n0.572975 0.171264 0.988694 F\n0.427025 0.671264 0.511306 F\n0.927025 0.828736 0.488694 F\n0.266143 0.498119 0.439220 F\n0.233857 0.501881 0.939220 F\n0.733857 0.998119 0.060780 F\n0.439220 0.266143 0.498119 F\n0.766143 0.001881 0.560780 F\n0.939220 0.233857 0.501881 F\n0.060780 0.733857 0.998119 F\n0.560780 0.766143 0.001881 F\n0.498119 0.439220 0.266143 F\n0.998119 0.060780 0.733857 F\n0.001881 0.560780 0.766143 F\n0.501881 0.939220 0.233857 F\n0.044158 0.805094 0.227722 F\n0.455842 0.194906 0.727722 F\n0.955842 0.305094 0.272278 F\n0.227722 0.044158 0.805094 F\n0.544158 0.694906 0.772278 F\n0.727722 0.455842 0.194906 F\n0.272278 0.955842 0.305094 F\n0.772278 0.544158 0.694906 F\n0.805094 0.227722 0.044158 F\n0.305094 0.272278 0.955842 F\n0.694906 0.772278 0.544158 F\n0.194906 0.727722 0.455842 F\n0.160147 0.254782 0.402611 F\n0.339853 0.745218 0.902611 F\n0.839853 0.754782 0.097389 F\n0.402611 0.160147 0.254782 F\n0.660147 0.245218 0.597389 F\n0.902611 0.339853 0.745218 F\n0.097389 0.839853 0.754782 F\n0.597389 0.660147 0.245218 F\n0.254782 0.402611 0.160147 F\n0.754782 0.097389 0.839853 F\n0.245218 0.597389 0.660147 F\n0.745218 0.902611 0.339853 F\n",
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"elements": [
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"Be",
"Tl",
"F"
],
"chemical_system": "Be-F-Mn-Tl",
"density": 4.550806583595696,
"density_atomic": 0.06730428206790721,
"volume": 1129.2000696674718,
"volume_molar": 8.947633902288581,
"formula_full": "Mn8 Be12 Tl8 F48",
"formula_reduced": "Mn2Be3Tl2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -462.5893614,
"energy_per_atom": -6.08670212368421,
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"updated_at": "2021-11-28T01:35:00.630000Z",
"spacegroup": 198
}
]
}