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{
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{
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"structure_string": "Li4 V4 F16\n1.0\n0.000000 5.229115 -0.088600\n5.577814 0.000000 0.000000\n0.000000 -3.962146 -9.829829\nLi V F\n4 4 16\ndirect\n0.368190 0.132702 0.207330 Li\n0.631809 0.632701 0.292670 Li\n0.368189 0.367298 0.707330 Li\n0.631809 0.867298 0.792670 Li\n0.761193 0.151968 0.506444 V\n0.238805 0.651968 0.993556 V\n0.761193 0.348031 0.006444 V\n0.238805 0.848031 0.493556 V\n-0.009227 0.133432 0.126944 F\n-0.014087 0.619729 0.096555 F\n0.526079 0.149459 0.865350 F\n0.503681 0.614244 0.892511 F\n0.014086 0.119729 0.403445 F\n0.009227 0.633431 0.373056 F\n-0.009228 0.366568 0.626944 F\n0.014086 0.380271 0.903446 F\n0.496318 0.385755 0.107489 F\n0.473919 0.850540 0.134650 F\n0.473919 0.649459 0.634650 F\n0.009226 0.866568 0.873056 F\n0.526079 0.350541 0.365350 F\n0.503681 0.885755 0.392511 F\n-0.014087 0.880270 0.596555 F\n0.496317 0.114245 0.607489 F\n",
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{
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"updated_at": "2022-09-04T14:38:00.135829Z",
"structure_string": "Ag2 Hg2 O4\n1.0\n0.000000 5.790024 0.042819\n3.685823 0.000000 0.000000\n0.000000 -1.960873 -5.781926\nAg Hg O\n2 2 4\ndirect\n0.500000 0.500000 -0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.283282 0.685039 0.204105 O\n0.716718 0.314960 0.795895 O\n0.283282 0.814960 0.704106 O\n0.716718 0.185039 0.295895 O\n",
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{
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"created_at": "2022-09-04T14:38:00.262996Z",
"updated_at": "2022-09-04T14:38:00.263016Z",
"structure_string": "Se8 Cl8\n1.0\n4.761862 0.084093 0.000000\n-0.743733 7.109911 0.000000\n0.000000 0.000000 13.653589\nSe Cl\n8 8\ndirect\n0.092674 0.392603 0.140625 Se\n0.407327 0.607397 0.640625 Se\n0.907327 0.607397 0.859375 Se\n0.592673 0.392603 0.359375 Se\n0.813757 0.204089 0.042919 Se\n0.686243 0.795911 0.542919 Se\n0.186244 0.795911 0.957081 Se\n0.313757 0.204089 0.457081 Se\n0.872968 0.666057 0.146766 Cl\n0.627032 0.333943 0.646766 Cl\n0.127033 0.333943 0.853234 Cl\n0.372968 0.666057 0.353234 Cl\n0.492884 0.050117 0.147562 Cl\n0.007116 0.949883 0.647562 Cl\n0.507116 0.949883 0.852438 Cl\n0.992884 0.050116 0.352438 Cl\n",
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{
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"structure_string": "Sr4 Mg2 U2 O12\n1.0\n0.000000 5.816935 0.005274\n5.850154 0.000000 0.000000\n0.000000 -5.779924 -8.226370\nSr Mg U O\n4 2 2 12\ndirect\n0.741207 0.533188 0.248602 Sr\n0.258793 0.033188 0.251399 Sr\n0.741207 0.966811 0.748602 Sr\n0.258794 0.466811 0.751399 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.173091 0.018680 0.748645 O\n0.252969 0.716007 0.540919 O\n0.323280 0.211984 0.538263 O\n0.676721 0.788016 0.461738 O\n0.747032 0.283993 0.459082 O\n0.323279 0.288016 0.038263 O\n0.173091 0.481320 0.248645 O\n0.252968 0.783992 0.040919 O\n0.826910 0.518679 0.751356 O\n0.747032 0.216007 0.959082 O\n0.826910 0.981320 0.251356 O\n0.676721 0.711983 0.961738 O\n",
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{
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"updated_at": "2022-09-04T14:38:00.462419Z",
"structure_string": "Li8 V2 F12\n1.0\n0.000000 5.154006 0.676586\n8.865174 0.000000 0.000000\n0.000000 -2.467329 -5.430313\nLi V F\n8 2 12\ndirect\n0.244076 0.834191 0.895486 Li\n0.744076 0.665808 0.895486 Li\n0.069998 0.159912 0.593946 Li\n0.569998 0.340088 0.593946 Li\n0.430002 0.659912 0.406053 Li\n0.930002 0.840087 0.406053 Li\n0.255924 0.334191 0.104513 Li\n0.755924 0.165809 0.104513 Li\n0.500000 0.000000 0.499999 V\n-0.000000 0.500000 0.500000 V\n0.547159 0.176506 0.287974 F\n0.002361 0.668703 0.253217 F\n0.029058 0.013723 0.290249 F\n0.047159 0.323493 0.287975 F\n0.952841 0.676506 0.712024 F\n0.497639 0.168703 0.746782 F\n-0.002361 0.331297 0.746782 F\n0.452841 0.823493 0.712024 F\n0.470942 0.513723 0.709750 F\n0.529059 0.486277 0.290249 F\n0.970942 0.986276 0.709750 F\n0.502361 0.831297 0.253217 F\n",
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{
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"structure_string": "V4 F16\n1.0\n7.243251 0.000000 -0.071491\n0.000000 4.839554 0.000000\n-1.606118 0.000000 7.130329\nV F\n4 16\ndirect\n0.205285 0.255832 0.814180 V\n0.205285 0.244168 0.314180 V\n0.794714 0.755832 0.685820 V\n0.794714 0.744167 0.185820 V\n0.812121 0.621995 0.441467 F\n0.695689 0.435552 0.083632 F\n0.812120 0.878004 0.941467 F\n0.695688 0.064448 0.583632 F\n0.589677 0.929964 0.188238 F\n0.589677 0.570035 0.688238 F\n0.410323 0.429964 0.311763 F\n0.304311 0.935551 0.416368 F\n0.955782 0.443758 0.788531 F\n0.187879 0.121996 0.058533 F\n0.304311 0.564447 0.916368 F\n0.187879 0.378004 0.558533 F\n0.044217 0.556242 0.211470 F\n0.044217 0.943757 0.711470 F\n0.410323 0.070035 0.811763 F\n0.955782 0.056242 0.288531 F\n",
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{
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"created_at": "2022-09-04T14:38:00.632785Z",
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"structure_string": "Mo4 As8 O28\n1.0\n4.580831 0.000000 0.000000\n0.000000 7.623657 -1.274126\n0.000000 -0.082572 16.421834\nMo As O\n4 8 28\ndirect\n0.000757 0.164795 0.098239 Mo\n0.499242 0.664795 0.598239 Mo\n0.500757 0.335206 0.401761 Mo\n0.999241 0.835207 0.901761 Mo\n0.959537 0.677829 0.441668 As\n0.952125 0.108225 0.714674 As\n0.047874 0.891775 0.285325 As\n0.452124 0.391775 0.785325 As\n0.040464 0.322172 0.558331 As\n0.540464 0.177828 0.941668 As\n0.459536 0.822173 0.058333 As\n0.547873 0.608225 0.214675 As\n0.741443 0.427881 0.524268 O\n0.241443 0.072119 0.975732 O\n0.258557 0.572119 0.475733 O\n0.758557 0.927881 0.024267 O\n0.270641 0.838820 0.623232 O\n0.770642 0.661181 0.876767 O\n0.729357 0.161180 0.376768 O\n0.229359 0.338820 0.123232 O\n0.327635 0.174280 0.732285 O\n0.096043 0.840822 0.393837 O\n0.827635 0.325720 0.767714 O\n0.672364 0.825720 0.267714 O\n0.172366 0.674280 0.232285 O\n0.718655 0.669720 0.681874 O\n0.218655 0.830281 0.818125 O\n0.281345 0.330280 0.318125 O\n0.781344 0.169720 0.181875 O\n0.403957 0.340822 0.893838 O\n0.249960 0.221737 0.476718 O\n0.750038 0.778264 0.523281 O\n0.250040 0.721737 0.976718 O\n0.249237 0.966981 0.126152 O\n0.749237 0.533020 0.373847 O\n0.750761 0.033020 0.873847 O\n0.250763 0.466981 0.626152 O\n0.596043 0.659179 0.106163 O\n0.749961 0.278264 0.023281 O\n0.903958 0.159179 0.606162 O\n",
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{
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"structure_string": "Tm8 Si4 O20\n1.0\n0.000000 6.632840 0.056848\n6.716083 0.000000 0.000000\n0.000000 -1.885185 -8.873803\nTm Si O\n8 4 20\ndirect\n0.268564 0.120274 0.469059 Tm\n0.231435 0.620274 0.530940 Tm\n0.731435 0.879725 0.530940 Tm\n0.768564 0.379726 0.469059 Tm\n0.020553 0.640739 0.858893 Tm\n0.479446 0.140739 0.141106 Tm\n0.979446 0.359261 0.141106 Tm\n0.520553 0.859260 0.858893 Tm\n0.508335 0.404334 0.798387 Si\n-0.008336 0.904334 0.201612 Si\n0.008335 0.095666 0.798387 Si\n0.491664 0.595665 0.201612 Si\n0.017544 0.856388 0.386124 O\n0.804740 0.061948 0.138274 O\n0.695259 0.561948 0.861726 O\n0.811022 0.936838 0.787691 O\n0.688977 0.436838 0.212308 O\n0.188977 0.063161 0.212308 O\n0.311022 0.563161 0.787691 O\n0.482455 0.356388 0.613875 O\n0.517544 0.643611 0.386124 O\n0.928222 0.620363 0.609415 O\n0.507418 0.204696 0.898333 O\n0.992581 0.704695 0.101666 O\n0.492581 0.795304 0.101666 O\n0.007418 0.295304 0.898333 O\n0.304740 0.438052 0.138274 O\n0.571777 0.120363 0.390584 O\n0.071777 0.379637 0.390584 O\n0.428222 0.879636 0.609415 O\n0.982455 0.143612 0.613875 O\n0.195259 0.938052 0.861726 O\n",
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{
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"structure_string": "Ir2 Cl8 F12\n1.0\n0.000000 5.097296 0.133852\n10.825968 0.000000 0.000000\n0.000000 -0.431289 -7.324585\nIr Cl F\n2 8 12\ndirect\n-0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.237187 0.861434 0.037747 Cl\n0.762814 0.361434 0.462254 Cl\n0.762814 0.138567 0.962254 Cl\n0.237187 0.638567 0.537747 Cl\n0.531890 0.847935 0.879617 Cl\n0.468111 0.347935 0.620384 Cl\n0.468111 0.152065 0.120384 Cl\n0.531890 0.652065 0.379617 Cl\n0.314726 0.584890 0.961685 F\n0.685275 0.084890 0.538316 F\n0.894861 0.637782 0.138644 F\n0.105140 0.137782 0.361357 F\n0.105140 0.362218 0.861357 F\n0.157829 0.074914 0.717432 F\n0.157829 0.425086 0.217432 F\n0.842172 0.925086 0.282568 F\n0.842172 0.574914 0.782569 F\n0.685275 0.415110 0.038316 F\n0.894860 0.862218 0.638644 F\n0.314726 0.915110 0.461685 F\n",
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{
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"created_at": "2022-09-04T14:38:01.290150Z",
"updated_at": "2022-09-04T14:38:01.290171Z",
"structure_string": "Mg4 Ti4 Ge8 O24\n1.0\n5.119917 0.000000 -1.575384\n0.000000 8.484471 0.000000\n-0.206084 0.000000 12.049148\nMg Ti Ge O\n4 4 8 24\ndirect\n0.411672 0.457705 0.257713 Mg\n0.088329 0.957705 0.742287 Mg\n0.588329 0.542295 0.742288 Mg\n0.911672 0.042295 0.257713 Mg\n0.917550 0.656235 0.275185 Ti\n0.582451 0.156235 0.724816 Ti\n0.082451 0.343765 0.724816 Ti\n0.417550 0.843765 0.275184 Ti\n0.714154 0.150381 0.469183 Ge\n0.785848 0.650381 0.530818 Ge\n0.214153 0.349619 0.469183 Ge\n0.285848 0.849619 0.530818 Ge\n0.230542 0.647338 0.925530 Ge\n0.730543 0.852662 0.925530 Ge\n0.769459 0.352662 0.074471 Ge\n0.269459 0.147338 0.074471 Ge\n0.216071 0.003490 0.194892 O\n0.144471 0.851405 0.377882 O\n0.355531 0.351405 0.622119 O\n0.309191 0.164226 0.789687 O\n0.190810 0.664226 0.210313 O\n0.690811 0.835773 0.210313 O\n0.809191 0.335773 0.789688 O\n0.716071 0.496510 0.194893 O\n0.783930 -0.003490 0.805108 O\n0.283930 0.503490 0.805108 O\n0.133662 0.537285 0.411356 O\n0.965941 0.203911 0.403262 O\n0.866339 0.462715 0.588645 O\n0.633662 0.962715 0.411356 O\n0.638837 0.183401 0.153737 O\n0.861165 0.683401 0.846264 O\n0.361165 0.816598 0.846264 O\n0.138836 0.316599 0.153737 O\n0.644471 0.648595 0.377882 O\n0.534061 0.703911 0.596739 O\n0.034060 0.796089 0.596739 O\n0.465941 0.296089 0.403261 O\n0.366339 0.037285 0.588645 O\n0.855531 0.148595 0.622119 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Ti",
"density": 3.998735966271415,
"density_atomic": 0.0768258854066026,
"volume": 520.6578458328097,
"volume_molar": 7.838687088508898,
"formula_full": "Mg4 Ti4 Ge8 O24",
"formula_reduced": "MgTi(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0470680283333333,
"spacegroup": 14
}
]
}