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{
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"created_at": "2022-09-04T14:45:10.968617Z",
"structure_string": "Cs2 Li14 Pb3 O14\n1.0\n-7.399257 0.000000 0.000000\n0.000000 -8.189307 0.000000\n3.699628 4.094654 6.592702\nCs Li Pb O\n2 14 3 14\ndirect\n0.762924 0.500000 0.000000 Cs\n0.237076 0.500000 0.000000 Cs\n0.227871 0.874679 0.455742 Li\n0.772129 0.125321 0.544258 Li\n0.227871 0.581064 0.455742 Li\n0.772129 0.418936 0.544258 Li\n0.500000 0.157303 0.000000 Li\n0.500000 0.842697 0.000000 Li\n0.862433 0.982541 0.270950 Li\n0.137567 0.017458 0.729050 Li\n0.408518 0.288409 0.270950 Li\n0.137567 0.711591 0.729050 Li\n0.591482 0.711591 0.729050 Li\n0.862433 0.288409 0.270950 Li\n0.591482 0.017458 0.729050 Li\n0.408518 0.982541 0.270950 Li\n0.271002 0.271002 0.542004 Pb\n0.728998 0.728998 0.457996 Pb\n0.000000 0.000000 0.000000 Pb\n0.704116 0.000000 0.000000 O\n0.295884 0.000000 0.000000 O\n0.958432 0.250677 0.501355 O\n0.041568 0.749323 0.498646 O\n0.542923 0.250677 0.501355 O\n0.457077 0.749323 0.498646 O\n0.127585 0.945210 0.255171 O\n0.872415 0.054790 0.744829 O\n0.127585 0.309961 0.255171 O\n0.872415 0.690039 0.744829 O\n0.368745 0.148904 0.737491 O\n0.631255 0.851096 0.262509 O\n0.368745 0.588587 0.737491 O\n0.631255 0.411413 0.262509 O\n",
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{
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"structure_string": "Hg4 I4 N4 O12\n1.0\n5.485165 0.000000 0.000000\n0.000000 7.626555 0.000000\n0.000000 0.000000 12.946849\nHg I N O\n4 4 4 12\ndirect\n0.750000 0.077776 0.786403 Hg\n0.250000 0.422224 0.286403 Hg\n0.250000 0.922224 0.213597 Hg\n0.750000 0.577776 0.713597 Hg\n0.750000 0.386914 0.893408 I\n0.250000 0.113086 0.393408 I\n0.750000 0.886914 0.606592 I\n0.250000 0.613086 0.106592 I\n0.250000 0.937543 0.856651 N\n0.250000 0.437543 0.643349 N\n0.750000 0.562457 0.356651 N\n0.750000 0.062457 0.143349 N\n0.049042 0.872497 0.886814 O\n0.549042 0.127503 0.113186 O\n0.950958 0.627503 0.386814 O\n0.750000 0.931148 0.204261 O\n0.450958 0.372497 0.613186 O\n0.950958 0.127503 0.113186 O\n0.549042 0.627503 0.386814 O\n0.250000 0.568852 0.704261 O\n0.049042 0.372497 0.613186 O\n0.450958 0.872497 0.886814 O\n0.750000 0.431148 0.295739 O\n0.250000 0.068852 0.795739 O\n",
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{
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"structure_string": "Ca7 Si16 O40\n1.0\n-9.829618 0.000000 0.000000\n4.910612 8.531570 0.000000\n-1.330452 -3.844484 -11.874780\nCa Si O\n7 16 40\ndirect\n0.290946 0.439990 0.518034 Ca\n0.709054 0.560010 0.481966 Ca\n0.858402 0.284502 0.502323 Ca\n0.141598 0.715498 0.497677 Ca\n0.434765 0.145879 0.500589 Ca\n0.565235 0.854121 0.499411 Ca\n0.000000 0.000000 0.500000 Ca\n0.657655 0.004739 0.268744 Si\n0.342345 0.995261 0.731256 Si\n0.157671 0.901054 0.270806 Si\n0.842329 0.098946 0.729194 Si\n0.271276 0.509722 0.276914 Si\n0.728724 0.490278 0.723086 Si\n0.906156 0.375211 0.267380 Si\n0.093844 0.624789 0.732620 Si\n0.781890 0.763705 0.266484 Si\n0.218110 0.236295 0.733516 Si\n0.397681 0.264958 0.273134 Si\n0.602319 0.735042 0.726866 Si\n0.683712 0.401379 0.131670 Si\n0.316288 0.598621 0.868330 Si\n0.350034 0.746793 0.138710 Si\n0.649966 0.253207 0.861290 Si\n0.798030 0.179121 0.254493 O\n0.201970 0.820879 0.745507 O\n0.972423 0.846325 0.256841 O\n0.027577 0.153675 0.743159 O\n0.327678 0.374051 0.252161 O\n0.672322 0.625949 0.747839 O\n0.727032 0.877591 0.234943 O\n0.272968 0.122409 0.765057 O\n0.084489 0.411559 0.239233 O\n0.915511 0.588441 0.760767 O\n0.258734 0.074159 0.241869 O\n0.741266 0.925841 0.758131 O\n0.844610 0.420842 0.175327 O\n0.155390 0.579158 0.824673 O\n0.693042 0.580617 0.175244 O\n0.306958 0.419383 0.824756 O\n0.536788 0.275570 0.187017 O\n0.463212 0.724430 0.812983 O\n0.902273 0.479238 0.396883 O\n0.097727 0.520762 0.603117 O\n0.745559 0.762901 0.396475 O\n0.254441 0.237099 0.603525 O\n0.461401 0.333045 0.404784 O\n0.538599 0.666955 0.595216 O\n0.611405 0.040274 0.399956 O\n0.388595 0.959726 0.600044 O\n0.194201 0.921832 0.400725 O\n0.805799 0.078168 0.599275 O\n0.311398 0.617976 0.409840 O\n0.688602 0.382024 0.590160 O\n0.508667 0.927353 0.178969 O\n0.491333 0.072647 0.821031 O\n0.194944 0.765234 0.178806 O\n0.805056 0.234766 0.821194 O\n0.363427 0.628416 0.197973 O\n0.636573 0.371584 0.802027 O\n0.336326 0.667343 0.003798 O\n0.663674 0.332657 0.996202 O\n0.050896 0.215716 0.436521 O\n0.949104 0.784284 0.563479 O\n",
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{
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"F"
],
"chemical_system": "As-C-F",
"density": 2.155943859535933,
"density_atomic": 0.07611336258478767,
"volume": 1891.9148374188428,
"volume_molar": 7.912067678381101,
"formula_full": "As4 C72 F68",
"formula_reduced": "AsC18F17",
"formula_anonymous": "AB17C18",
"energy": -955.99422941,
"energy_per_atom": -6.638848815347222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -924.57822941,
"band_gap": 3.2096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.571000Z",
"spacegroup": 60
},
{
"id": "mp-30995",
"created_at": "2022-09-04T14:45:02.362723Z",
"structure_string": "Fe8 Te16 O44\n1.0\n7.055230 0.000000 0.000000\n0.000000 11.961600 0.000000\n0.000000 7.802153 12.072593\nFe Te O\n8 16 44\ndirect\n0.752215 0.885670 0.370748 Fe\n0.252215 0.114330 0.129252 Fe\n0.247785 0.114330 0.629252 Fe\n0.747785 0.885670 0.870748 Fe\n0.454171 0.713979 0.597513 Fe\n0.954171 0.286021 0.902487 Fe\n0.545829 0.286021 0.402487 Fe\n0.045829 0.713979 0.097513 Fe\n0.796715 0.626420 0.361944 Te\n0.203748 0.773436 0.835756 Te\n0.296252 0.773436 0.335756 Te\n0.796252 0.226564 0.164244 Te\n0.703748 0.226564 0.664244 Te\n0.296715 0.373580 0.138056 Te\n0.203285 0.373580 0.638056 Te\n0.703285 0.626420 0.861944 Te\n0.894093 0.599673 0.647490 Te\n0.394093 0.400327 0.852510 Te\n0.105907 0.400327 0.352510 Te\n0.605907 0.599673 0.147490 Te\n0.744040 0.000253 0.020391 Te\n0.244040 0.999747 0.479609 Te\n0.255960 0.999747 0.979609 Te\n0.755960 0.000253 0.520391 Te\n0.956597 0.468706 0.608732 O\n0.456597 0.531294 0.891268 O\n0.043403 0.531294 0.391268 O\n0.543403 0.468706 0.108732 O\n0.712745 0.279050 0.514768 O\n0.212745 0.720950 0.985232 O\n0.287255 0.720950 0.485232 O\n0.787255 0.279050 0.014768 O\n0.776390 0.167292 0.884271 O\n0.276390 0.832708 0.615729 O\n0.223610 0.832708 0.115729 O\n0.723610 0.167292 0.384271 O\n0.820763 0.457003 0.792721 O\n0.320763 0.542997 0.707279 O\n0.179237 0.542997 0.207279 O\n0.679237 0.457003 0.292721 O\n0.742565 0.042879 0.726553 O\n0.179659 0.290941 0.796721 O\n0.320341 0.290941 0.296721 O\n0.820341 0.709059 0.203279 O\n0.670147 0.631961 0.562927 O\n0.170147 0.368039 0.937073 O\n0.329853 0.368039 0.437073 O\n0.829853 0.631961 0.062927 O\n0.574770 0.907094 0.472240 O\n0.074770 0.092906 0.027760 O\n0.425230 0.092906 0.527760 O\n0.925230 0.907094 0.972240 O\n0.933153 0.930857 0.458645 O\n0.433153 0.069143 0.041355 O\n0.066847 0.069143 0.541355 O\n0.566847 0.930857 0.958645 O\n0.935201 0.759990 0.368739 O\n0.435201 0.240010 0.131261 O\n0.064799 0.240010 0.631261 O\n0.564799 0.759990 0.868739 O\n0.574737 0.791055 0.324380 O\n0.074737 0.208945 0.175620 O\n0.425263 0.208945 0.675620 O\n0.925263 0.791055 0.824380 O\n0.757435 0.042879 0.226553 O\n0.257435 0.957121 0.273447 O\n0.242565 0.957121 0.773447 O\n0.679659 0.709059 0.703279 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-O-Te",
"density": 5.203030301568633,
"density_atomic": 0.06674333468308387,
"volume": 1018.8283267967226,
"volume_molar": 9.022834697419329,
"formula_full": "Fe8 Te16 O44",
"formula_reduced": "Fe2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -441.38914811,
"energy_per_atom": -6.491016883970588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.11314811,
"band_gap": 1.4736999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.699000Z",
"spacegroup": 14
}
]
}