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{
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{
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{
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{
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"structure_string": "K8 Tl4 Cl20 O8\n1.0\n0.360016 0.000000 8.054822\n10.088048 0.000000 -1.576992\n0.000000 12.825289 0.000000\nK Tl Cl O\n8 4 20 8\ndirect\n0.483242 0.417018 0.183318 K\n0.016758 0.582982 0.683318 K\n0.516758 0.582982 0.816682 K\n0.983242 0.417018 0.316682 K\n0.580773 0.037051 0.846466 K\n0.919227 0.962949 0.346466 K\n0.419227 0.962949 0.153534 K\n0.080773 0.037051 0.653534 K\n0.549794 0.210308 0.499725 Tl\n0.950206 0.789692 0.999725 Tl\n0.450207 0.789692 0.500275 Tl\n0.049793 0.210308 0.000275 Tl\n0.803754 0.002992 0.058751 Cl\n0.696246 0.997008 0.558751 Cl\n0.196246 0.997008 0.941249 Cl\n0.303754 0.002992 0.441249 Cl\n0.826316 0.366427 0.044138 Cl\n0.673684 0.633573 0.544138 Cl\n0.173684 0.633573 0.955862 Cl\n0.326316 0.366427 0.455862 Cl\n0.337212 0.340486 0.952481 Cl\n0.162788 0.659514 0.452481 Cl\n0.662788 0.659514 0.047519 Cl\n0.837212 0.340486 0.547519 Cl\n0.925656 0.222102 0.813047 Cl\n0.574344 0.777898 0.313047 Cl\n0.074344 0.777898 0.186953 Cl\n0.425656 0.222102 0.686953 Cl\n0.153800 0.191170 0.190213 Cl\n0.346200 0.808830 0.690213 Cl\n0.846200 0.808830 0.809787 Cl\n0.653800 0.191170 0.309787 Cl\n0.552149 0.202705 0.027338 O\n0.947851 0.797295 0.527338 O\n0.447851 0.797295 0.972662 O\n0.052149 0.202705 0.472662 O\n0.804593 0.434084 0.837869 O\n0.695407 0.565916 0.337869 O\n0.195407 0.565916 0.162131 O\n0.304593 0.434084 0.662131 O\n",
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{
"id": "mp-683652",
"created_at": "2022-09-04T14:41:29.401513Z",
"structure_string": "Mn4 In2 C20 I2 O20\n1.0\n9.159267 0.000000 0.000000\n-0.524684 10.041113 0.000000\n-0.447092 -4.834853 9.376017\nMn In C I O\n4 2 20 2 20\ndirect\n0.249184 0.718205 0.070027 Mn\n0.757110 0.755960 0.590559 Mn\n0.750816 0.281795 0.929973 Mn\n0.242890 0.244040 0.409441 Mn\n0.160353 0.999554 0.157226 In\n0.839647 0.000446 0.842774 In\n0.609174 0.215366 0.013697 C\n0.309787 0.400354 0.578244 C\n0.375527 0.786901 0.233660 C\n0.207748 0.107378 0.480498 C\n0.430406 0.181103 0.367747 C\n0.902895 0.296988 0.825326 C\n0.734522 0.647026 0.692603 C\n0.046479 0.286260 0.430704 C\n0.624473 0.213099 0.766340 C\n0.265478 0.352974 0.307397 C\n0.118033 0.671929 0.913318 C\n0.792252 0.892622 0.519502 C\n0.303998 0.527114 0.998479 C\n0.690213 0.599646 0.421756 C\n0.569594 0.818897 0.632253 C\n0.953521 0.713740 0.569296 C\n0.097105 0.703012 0.174674 C\n0.696002 0.472886 0.001521 C\n0.390826 0.784634 0.986303 C\n0.881967 0.328071 0.086682 C\n0.836310 0.952013 0.100523 I\n0.163690 0.047987 0.899477 I\n0.356275 0.501213 0.684592 O\n0.479523 0.822949 0.932350 O\n0.717038 0.573692 0.749723 O\n0.548336 0.145105 0.346068 O\n0.073598 0.684633 0.549636 O\n0.926402 0.315367 0.450364 O\n0.520477 0.177051 0.067650 O\n0.455001 0.825845 0.334574 O\n0.039144 0.637981 0.812929 O\n0.643725 0.498787 0.315408 O\n0.997248 0.306461 0.759296 O\n0.814149 0.977202 0.474955 O\n0.451664 0.854895 0.653932 O\n0.340620 0.406128 0.949136 O\n0.185851 0.022798 0.525045 O\n0.282962 0.426308 0.250277 O\n0.002752 0.693539 0.240704 O\n0.960856 0.362019 0.187071 O\n0.659380 0.593872 0.050864 O\n0.544999 0.174155 0.665426 O\n",
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"spacegroup": 2
},
{
"id": "mp-1102410",
"created_at": "2022-09-04T14:41:29.402371Z",
"structure_string": "Ca2 Al1 Cl1 O8\n1.0\n6.102057 0.000000 0.000000\n-3.041779 -5.297441 0.000000\n-3.038517 1.647345 -6.116100\nCa Al Cl O\n2 1 1 8\ndirect\n0.609193 0.305397 0.913183 Ca\n0.390807 0.694603 0.086817 Ca\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cl\n0.182204 0.924348 0.880914 O\n0.623613 0.704576 0.879006 O\n0.961220 0.260515 0.880982 O\n0.817796 0.075652 0.119086 O\n0.376387 0.295424 0.120994 O\n0.038780 0.739485 0.119018 O\n0.327425 0.161018 0.510754 O\n0.672575 0.838982 0.489246 O\n",
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{
"id": "mp-756664",
"created_at": "2022-09-04T14:41:29.403498Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n0.000689 0.003673 6.290920\n8.206533 0.001309 0.000746\n-4.101192 7.104077 3.149050\nLi Fe B O\n6 6 6 18\ndirect\n0.758026 0.282613 0.983795 Li\n0.258286 0.282703 0.983655 Li\n0.101308 0.015815 0.298548 Li\n0.600220 0.015804 0.298437 Li\n0.888713 0.701237 0.717484 Li\n0.393458 0.701094 0.717607 Li\n0.493196 0.631950 0.014480 Fe\n0.684441 0.992432 0.629857 Fe\n0.185681 0.992079 0.628190 Fe\n0.819349 0.370332 0.361749 Fe\n0.319402 0.369703 0.361344 Fe\n0.996932 0.638045 0.007146 Fe\n0.916869 0.334005 0.666420 B\n0.416189 0.333931 0.666236 B\n0.000151 0.000086 0.999597 B\n0.500102 0.997810 0.999588 B\n0.083282 0.667115 0.333608 B\n0.583730 0.667256 0.333743 B\n0.543115 0.108405 0.914075 O\n0.043331 0.109381 0.913732 O\n0.902592 0.086076 0.195106 O\n0.402079 0.086265 0.195692 O\n0.553974 0.803409 0.891105 O\n0.054294 0.804934 0.890379 O\n0.960821 0.138915 0.578784 O\n0.460650 0.138780 0.578462 O\n0.819153 0.441048 0.861947 O\n0.317388 0.440713 0.861634 O\n0.970089 0.421808 0.559282 O\n0.470640 0.421718 0.559068 O\n0.123417 0.472326 0.253693 O\n0.623298 0.472444 0.253771 O\n0.985063 0.783200 0.528245 O\n0.485689 0.783168 0.528514 O\n0.142837 0.746469 0.217257 O\n0.642234 0.746929 0.217772 O\n",
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{
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"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 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"id": "mp-1196372",
"created_at": "2022-09-04T14:41:29.396878Z",
"structure_string": "Tl4 Co2 H24 S4 O28\n1.0\n12.508310 0.000000 0.000000\n0.000000 6.229518 0.000000\n0.000000 2.533904 8.899495\nTl Co H S O\n4 2 24 4 28\ndirect\n0.146141 0.650258 0.628658 Tl\n0.646141 0.349742 0.871342 Tl\n0.853859 0.349742 0.371342 Tl\n0.353859 0.650258 0.128658 Tl\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.406345 0.684167 0.710453 H\n0.906345 0.315833 0.789547 H\n0.593655 0.315833 0.289547 H\n0.093655 0.684167 0.210453 H\n0.372978 0.918542 0.741190 H\n0.872978 0.081458 0.758810 H\n0.627022 0.081458 0.258810 H\n0.127022 0.918542 0.241190 H\n0.403200 0.062693 0.230878 H\n0.903200 0.937307 0.269122 H\n0.596800 0.937307 0.769122 H\n0.096800 0.062693 0.730878 H\n0.313483 0.999987 0.357808 H\n0.813483 0.000013 0.142192 H\n0.686517 0.000013 0.642192 H\n0.186517 0.999987 0.857808 H\n0.557599 0.663856 0.406555 H\n0.057599 0.336144 0.093445 H\n0.442401 0.336144 0.593445 H\n0.942401 0.663856 0.906555 H\n0.641581 0.679117 0.531382 H\n0.141581 0.320883 0.968618 H\n0.358419 0.320883 0.468618 H\n0.858419 0.679117 0.031382 H\n0.362024 0.264205 0.905831 S\n0.862024 0.735795 0.594169 S\n0.637976 0.735795 0.094169 S\n0.137976 0.264205 0.405831 S\n0.267944 0.406178 0.918802 O\n0.767944 0.593822 0.581198 O\n0.732056 0.593822 0.081198 O\n0.232056 0.406178 0.418802 O\n0.427616 0.216001 0.044860 O\n0.927616 0.783999 0.455140 O\n0.572384 0.783999 0.955140 O\n0.072384 0.216001 0.544860 O\n0.429400 0.389272 0.775480 O\n0.929400 0.610728 0.724520 O\n0.570600 0.610728 0.224520 O\n0.070600 0.389272 0.275480 O\n0.323198 0.050119 0.878064 O\n0.823198 0.949881 0.621936 O\n0.676802 0.949881 0.121936 O\n0.176802 0.050119 0.378064 O\n0.388418 0.843068 0.661976 O\n0.888418 0.156932 0.838024 O\n0.611582 0.156932 0.338024 O\n0.111582 0.843068 0.161976 O\n0.387965 0.965582 0.333347 O\n0.887965 0.034418 0.166653 O\n0.612035 0.034418 0.666653 O\n0.112035 0.965582 0.833347 O\n0.564405 0.702332 0.503217 O\n0.064405 0.297668 0.996783 O\n0.435595 0.297668 0.496783 O\n0.935595 0.702332 0.003217 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Tl",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S-Tl",
"density": 3.6776868496596715,
"density_atomic": 0.08940735458214419,
"volume": 693.4552564469031,
"volume_molar": 6.7356212340083035,
"formula_full": "Tl4 Co2 H24 S4 O28",
"formula_reduced": "Tl2CoH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -349.74858933,
"energy_per_atom": -5.641106279516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.23658933,
"band_gap": 1.9805,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9974209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.645000Z",
"spacegroup": 14
},
{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.148251316831835,
"density_atomic": 0.08724373400367605,
"volume": 550.182778719415,
"volume_molar": 6.902662785783853,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.10418487,
"energy_per_atom": -7.502170518124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.74018487,
"band_gap": 0.4934,
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"is_magnetic": true,
"total_magnetization": 18.0001355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.831000Z",
"spacegroup": 2
}
]
}