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{
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{
"id": "mp-765417",
"created_at": "2022-09-04T14:46:18.228279Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.765756 0.000000 0.000000\n-4.862149 -8.476255 0.000000\n-0.125514 0.022010 -14.142799\nLi V P O\n8 6 16 58\ndirect\n0.083841 0.774300 0.941325 Li\n0.228729 0.323202 0.940215 Li\n0.689335 0.912479 0.936564 Li\n0.331371 0.233372 0.562811 Li\n0.666642 0.767979 0.443976 Li\n0.316838 0.088054 0.059841 Li\n0.903653 0.670320 0.558090 Li\n0.010515 0.043119 0.504320 Li\n0.433982 0.432713 0.752233 V\n0.568054 0.565551 0.244954 V\n0.433288 0.992089 0.257744 V\n0.570170 0.003381 0.744762 V\n0.999007 0.561074 0.746450 V\n0.000286 0.433458 0.251868 V\n0.088317 0.771299 0.159485 P\n0.220899 0.915689 0.660227 P\n0.083755 0.305015 0.656738 P\n0.333007 0.667886 0.868191 P\n0.334946 0.661821 0.370416 P\n0.225904 0.317006 0.160763 P\n0.316962 0.228372 0.342160 P\n0.680683 0.912828 0.155086 P\n0.320860 0.085006 0.843475 P\n0.683302 0.769121 0.657720 P\n0.773294 0.683432 0.839260 P\n0.666812 0.335363 0.629436 P\n0.663454 0.326497 0.131619 P\n0.912471 0.687439 0.341544 P\n0.781508 0.085423 0.338160 P\n0.915978 0.228734 0.841044 P\n0.985726 0.770046 0.431992 O\n0.078862 0.741829 0.660873 O\n0.249472 0.999100 0.934247 O\n0.257476 0.917750 0.165891 O\n0.094769 0.618278 0.180538 O\n0.183240 0.667215 0.819412 O\n0.079740 0.462530 0.669232 O\n0.010662 0.246088 0.927033 O\n0.082496 0.341662 0.165021 O\n0.331027 0.811136 0.324928 O\n0.377806 0.917335 0.666918 O\n0.187762 0.515399 0.325470 O\n0.317283 0.667430 0.973061 O\n0.339052 0.671685 0.474984 O\n0.327692 0.512493 0.832379 O\n0.522048 0.904493 0.180019 O\n0.483345 0.814093 0.829289 O\n0.257963 0.341945 0.665112 O\n0.206277 0.207733 0.251294 O\n0.234003 0.214439 0.432549 O\n0.239992 0.241287 0.072239 O\n0.378922 0.478495 0.178224 O\n0.488583 0.670220 0.330923 O\n0.338071 0.251311 0.842274 O\n0.527400 0.616135 0.670453 O\n0.657482 0.912347 0.666936 O\n0.200000 0.987693 0.759349 O\n0.199538 0.006593 0.581655 O\n0.794327 0.993433 0.418666 O\n0.350994 0.089600 0.330889 O\n0.470895 0.385579 0.327250 O\n0.654711 0.742764 0.168674 O\n0.511676 0.324192 0.668086 O\n0.620465 0.522637 0.821889 O\n0.766662 0.770313 0.922897 O\n0.768933 0.776096 0.567731 O\n0.798747 0.786271 0.744216 O\n0.740317 0.658209 0.334587 O\n0.516304 0.177586 0.172065 O\n0.479639 0.095377 0.821074 O\n0.657083 0.474214 0.178031 O\n0.661657 0.335161 0.027229 O\n0.679016 0.355338 0.524684 O\n0.814123 0.492895 0.673853 O\n0.619645 0.081234 0.330595 O\n0.678325 0.195157 0.671961 O\n0.918825 0.658366 0.839059 O\n0.998585 0.792594 0.249494 O\n0.009929 0.765737 0.068373 O\n0.912955 0.530158 0.327007 O\n0.814762 0.336882 0.178490 O\n0.906016 0.381297 0.818718 O\n0.748425 0.084298 0.839486 O\n0.744664 0.984215 0.062528 O\n0.799643 0.012216 0.239683 O\n0.916039 0.258625 0.335432 O\n0.006989 0.211426 0.570920 O\n0.999986 0.204684 0.749763 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.531480102549114,
"density_atomic": 0.07516876592358752,
"volume": 1170.6990119999577,
"volume_molar": 8.011493452109859,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.7368265700001,
"energy_per_atom": -7.610645756477274,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -619.69082657,
"band_gap": 0.4153,
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"is_magnetic": true,
"total_magnetization": 1.9997428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.543000Z",
"spacegroup": 1
},
{
"id": "mp-1233088",
"created_at": "2022-09-04T14:46:18.235875Z",
"structure_string": "Sr4 Ca1 Sm2 Ta2 O12\n1.0\n5.056764 -0.279821 -3.828694\n-0.109624 6.325008 0.364877\n4.451777 0.324403 6.943326\nSr Ca Sm Ta O\n4 1 2 2 12\ndirect\n0.146076 0.395191 0.176283 Sr\n0.030738 0.568246 0.747908 Sr\n0.388225 0.922133 0.262376 Sr\n0.458252 0.966641 0.756170 Sr\n0.857622 0.669338 0.333651 Ca\n0.925935 0.106175 0.495607 Sm\n0.583576 0.449565 0.001698 Sm\n0.000718 0.987229 0.979066 Ta\n0.463704 0.502347 0.513366 Ta\n0.996790 0.006700 0.229093 O\n0.055244 0.973001 0.743914 O\n0.510142 0.542679 0.267265 O\n0.429843 0.551288 0.743675 O\n0.176905 0.737905 0.021017 O\n0.863879 0.268539 0.941718 O\n0.304000 0.227141 0.489654 O\n0.655598 0.829654 0.503001 O\n0.312467 0.171286 0.005200 O\n0.736920 0.802685 0.966447 O\n0.195781 0.655146 0.458499 O\n0.751335 0.385859 0.551890 O\n",
"nsites": 21,
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"elements": [
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"Ca",
"Sm",
"Ta",
"O"
],
"chemical_system": "Ca-O-Sm-Sr-Ta",
"density": 6.289375284718598,
"density_atomic": 0.06387784527980885,
"volume": 328.7524791735249,
"volume_molar": 9.427589070390168,
"formula_full": "Sr4 Ca1 Sm2 Ta2 O12",
"formula_reduced": "Sr4CaSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.99917508,
"energy_per_atom": -8.047579765714286,
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"updated_at": "2021-11-28T01:37:25.173000Z",
"spacegroup": 1
},
{
"id": "mp-776764",
"created_at": "2022-09-04T14:46:18.293278Z",
"structure_string": "Li2 Fe4 F10\n1.0\n-0.021238 5.332962 0.000882\n-5.362221 2.693078 -0.245350\n-2.770749 -2.652428 6.882266\nLi Fe F\n2 4 10\ndirect\n0.888440 0.546459 0.958273 Li\n0.531085 0.053817 0.464902 Li\n0.804092 0.006341 0.125529 Fe\n0.306144 0.506551 0.626840 Fe\n0.688461 0.489832 0.379408 Fe\n0.197378 0.987329 0.880181 Fe\n0.442428 0.725080 0.768042 F\n0.824245 0.702450 0.540698 F\n0.242662 0.738275 0.368288 F\n0.004812 0.200591 0.038985 F\n0.372025 0.244403 0.869305 F\n0.638174 0.737887 0.134952 F\n0.007000 0.788953 0.971850 F\n0.752515 0.235501 0.633894 F\n0.169382 0.288135 0.474349 F\n0.591433 0.229046 0.266491 F\n",
"nsites": 16,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.5459897788684693,
"density_atomic": 0.07997059488850897,
"volume": 200.07353980930623,
"volume_molar": 7.53044386926941,
"formula_full": "Li2 Fe4 F10",
"formula_reduced": "LiFe2F5",
"formula_anonymous": "AB2C5",
"energy": -99.92957561,
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"updated_at": "2021-11-28T01:37:28.547000Z",
"spacegroup": 1
},
{
"id": "mp-1245063",
"created_at": "2022-09-04T14:46:18.381618Z",
"structure_string": "Al40 O60\n1.0\n10.618126 -0.218338 -0.161457\n-0.210856 10.121814 -0.283360\n-0.137323 -0.285688 10.035193\nAl O\n40 60\ndirect\n0.797975 0.368947 0.629209 Al\n0.635431 0.560837 0.649487 Al\n0.001631 0.756095 0.722220 Al\n0.722196 0.453932 0.942441 Al\n0.801111 0.662343 0.457274 Al\n0.108521 0.448756 0.751371 Al\n0.329957 0.335278 0.356474 Al\n0.930766 0.334388 0.992303 Al\n0.458914 0.549023 0.080638 Al\n0.741170 0.847201 0.713274 Al\n0.346892 0.649680 0.323005 Al\n0.445281 0.096377 0.783668 Al\n0.566589 0.182764 0.260101 Al\n0.697213 0.088376 0.523020 Al\n0.458117 0.716926 0.800865 Al\n0.211931 0.750507 0.097950 Al\n0.227948 0.128017 0.598979 Al\n0.142332 0.145296 0.897588 Al\n0.227862 0.891926 0.860037 Al\n0.583651 0.818014 0.452246 Al\n0.510161 0.273336 0.548650 Al\n0.056204 0.720212 0.316193 Al\n0.981755 0.480178 0.503191 Al\n0.044401 0.009759 0.427451 Al\n0.324669 0.987391 0.316372 Al\n0.975692 0.190876 0.703526 Al\n0.830308 0.928865 0.268712 Al\n0.667282 0.410633 0.342562 Al\n0.706687 0.139857 0.821525 Al\n0.306002 0.529308 0.593618 Al\n0.879986 0.223359 0.297566 Al\n0.523359 0.936838 0.013054 Al\n0.652395 0.680886 0.190244 Al\n0.419199 0.422522 0.812075 Al\n0.126010 0.219809 0.209592 Al\n0.917435 0.942491 0.949561 Al\n0.373468 0.206219 0.028351 Al\n0.215390 0.431136 0.092495 Al\n0.008062 0.628860 0.953796 Al\n0.281412 0.843650 0.558535 Al\n0.293534 0.158481 0.274371 O\n0.272885 0.465689 0.757373 O\n0.867804 0.787289 0.613056 O\n0.623525 0.721102 0.759898 O\n0.961664 0.363428 0.691613 O\n0.799292 0.180853 0.656402 O\n0.898602 0.336585 0.438176 O\n0.042920 0.080310 0.587463 O\n0.499683 0.337307 0.318625 O\n0.190014 0.381609 0.261602 O\n0.439672 0.264153 0.869153 O\n0.212854 0.986567 0.451202 O\n0.557175 0.118645 0.421611 O\n0.030005 0.597386 0.771589 O\n0.153074 0.838866 0.686237 O\n0.657876 0.361369 0.514452 O\n0.423371 0.858651 0.416965 O\n0.197634 0.232728 0.047903 O\n0.699405 0.451479 0.767112 O\n0.137947 0.483876 0.563853 O\n0.489797 0.098525 0.117593 O\n0.082892 0.981085 0.915084 O\n0.292479 0.887462 0.173348 O\n0.801601 0.986636 0.821431 O\n0.569787 0.170466 0.677517 O\n0.716693 0.808348 0.329361 O\n0.628338 0.664188 0.509705 O\n0.823157 0.537141 0.578652 O\n0.211253 0.729333 0.394449 O\n0.306344 0.068018 0.905433 O\n0.610814 0.817200 0.085579 O\n0.628996 0.532886 0.064545 O\n0.716608 0.266014 0.247074 O\n0.921065 0.774940 0.885731 O\n0.961815 0.620040 0.407483 O\n0.966185 0.281409 0.153356 O\n0.973754 0.869265 0.344803 O\n0.352392 0.510821 0.423811 O\n0.099238 0.451657 0.961659 O\n0.734267 0.563060 0.302904 O\n0.402693 0.850070 0.897511 O\n0.878047 0.505850 0.988235 O\n0.448484 0.578092 0.904181 O\n0.862071 0.969521 0.109276 O\n0.341918 0.010607 0.658416 O\n0.286330 0.601221 0.142600 O\n0.494560 0.643279 0.241660 O\n0.806498 0.069621 0.382254 O\n0.381833 0.387387 0.078870 O\n0.977704 0.196089 0.884605 O\n0.175991 0.742034 0.931284 O\n0.364555 0.704678 0.642628 O\n0.755591 0.278022 0.938934 O\n0.659404 0.928018 0.579034 O\n0.166315 0.222726 0.742186 O\n0.055194 0.694893 0.140770 O\n0.575296 0.036921 0.879937 O\n0.480057 0.457836 0.649063 O\n0.336389 0.255428 0.524284 O\n0.032351 0.130581 0.315008 O\n",
"nsites": 100,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1442185333604087,
"density_atomic": 0.09285351809343874,
"volume": 1076.9651172438048,
"volume_molar": 6.485635529652096,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.96037807,
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"updated_at": "2021-11-28T01:37:33.636000Z",
"spacegroup": 1
},
{
"id": "mp-1177457",
"created_at": "2022-09-04T14:46:18.408936Z",
"structure_string": "Li4 Mn2 Fe3 Sn1 P6 O24\n1.0\n8.589280 0.000000 0.000000\n3.884875 7.752906 0.000000\n3.899795 2.482514 7.360875\nLi Mn Fe Sn P O\n4 2 3 1 6 24\ndirect\n0.254280 0.649360 0.848097 Li\n0.707931 0.355717 0.151556 Li\n0.357695 0.150741 0.712358 Li\n0.149845 0.706457 0.358435 Li\n0.979763 0.000391 0.994115 Mn\n0.514506 0.501018 0.496200 Mn\n0.849468 0.852320 0.849033 Fe\n0.651735 0.649505 0.644744 Fe\n0.347899 0.343634 0.351387 Fe\n0.148482 0.148167 0.153989 Sn\n0.753799 0.050224 0.450593 P\n0.441696 0.750679 0.050983 P\n0.057883 0.450756 0.756045 P\n0.947088 0.557464 0.253281 P\n0.555564 0.255734 0.945486 P\n0.254851 0.944649 0.558518 P\n0.893652 0.489981 0.705734 O\n0.692185 0.899138 0.477625 O\n0.948756 0.734134 0.086941 O\n0.448119 0.697249 0.902479 O\n0.988957 0.392969 0.192481 O\n0.757882 0.571800 0.397453 O\n0.739330 0.103224 0.922678 O\n0.546655 0.415840 0.765260 O\n0.828631 0.014190 0.594953 O\n0.399307 0.753073 0.574504 O\n0.904665 0.080636 0.248382 O\n0.599836 0.814182 0.003180 O\n0.393953 0.185973 0.990359 O\n0.103312 0.923016 0.746232 O\n0.603631 0.244380 0.426104 O\n0.190897 0.985200 0.397482 O\n0.425585 0.597480 0.243587 O\n0.243841 0.904828 0.087733 O\n0.247786 0.421286 0.602066 O\n0.044601 0.593958 0.820913 O\n0.527511 0.317034 0.099452 O\n0.079759 0.249578 0.909070 O\n0.321288 0.096648 0.527925 O\n0.097373 0.524385 0.325592 O\n",
"nsites": 40,
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"elements": [
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"volume": 490.1745079903166,
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"formula_full": "Li4 Mn2 Fe3 Sn1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -303.99494049,
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},
{
"id": "mp-1234110",
"created_at": "2022-09-04T14:46:18.532888Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.044842 -0.040486 -1.223852\n-0.041481 9.189098 0.129213\n-1.004733 0.123153 8.221370\nMg V H O\n1 6 6 18\ndirect\n0.231533 0.576298 0.361989 Mg\n0.471668 0.422151 0.147384 V\n0.516533 0.953798 0.832891 V\n0.499386 0.547144 0.811075 V\n0.502855 0.055582 0.179408 V\n0.959247 0.247941 0.080776 V\n0.085600 0.746751 0.945755 V\n0.109932 0.162621 0.593117 H\n0.847743 0.245019 0.423598 H\n0.092730 0.341570 0.579040 H\n0.829028 0.654090 0.416223 H\n0.181241 0.755200 0.633457 H\n0.913325 0.817190 0.389948 H\n0.650448 0.393692 0.972489 O\n0.367663 0.907740 0.009223 O\n0.331556 0.575329 0.973071 O\n0.670480 0.101602 0.998509 O\n0.149740 0.387160 0.227546 O\n0.822863 0.896540 0.819411 O\n0.794691 0.617986 0.794823 O\n0.189103 0.095724 0.210398 O\n0.673419 0.240956 0.246173 O\n0.315114 0.757498 0.756648 O\n0.123518 0.275618 0.943307 O\n0.070979 0.708782 0.141517 O\n0.599146 0.535489 0.321968 O\n0.332000 0.046860 0.657431 O\n0.304255 0.484456 0.610776 O\n0.692763 0.955826 0.344198 O\n0.976964 0.249800 0.556193 O\n0.994477 0.721398 0.443535 O\n",
"nsites": 31,
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"elements": [
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"V",
"H",
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],
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"density": 2.8023999206046497,
"density_atomic": 0.08384255297710959,
"volume": 369.74064957759,
"volume_molar": 7.182678182097036,
"formula_full": "Mg1 V6 H6 O18",
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"energy": -228.94909462,
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"spacegroup": 1
},
{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.206000Z",
"spacegroup": 1
},
{
"id": "mp-1178875",
"created_at": "2022-09-04T14:46:18.838260Z",
"structure_string": "U1 O11\n1.0\n5.957317 0.000000 0.000000\n-1.407481 6.967965 0.000000\n-1.933156 -2.861534 7.447850\nU O\n1 11\ndirect\n0.984506 0.015094 0.036737 U\n0.692412 0.026722 0.921908 O\n0.279336 0.988816 0.122428 O\n0.138684 0.155655 0.775158 O\n0.210222 0.302537 0.922363 O\n0.847836 0.831688 0.211090 O\n0.804247 0.689158 0.054393 O\n0.094644 0.586816 0.720789 O\n0.835591 0.393784 0.281767 O\n0.041439 0.282493 0.259741 O\n0.941951 0.680119 0.735806 O\n0.707132 0.330118 0.364820 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 2.2237463556847192,
"density_atomic": 0.03881446941281486,
"volume": 309.16305649763996,
"volume_molar": 15.515195366838505,
"formula_full": "U1 O11",
"formula_reduced": "UO11",
"formula_anonymous": "AB11",
"energy": -76.73094459000001,
"energy_per_atom": -6.3942453825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.95994459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.748000Z",
"spacegroup": 1
}
]
}