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{
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{
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"structure_string": "Ba12 Pr4 Ga8 O30\n1.0\n0.000000 -6.123139 0.000000\n-8.181600 0.000000 0.145957\n0.001119 0.000000 -18.907391\nBa Pr Ga O\n12 4 8 30\ndirect\n0.755975 0.500089 0.419994 Ba\n0.244025 0.499911 0.580006 Ba\n0.755975 0.499911 0.080006 Ba\n0.244025 0.500089 0.919994 Ba\n0.739612 0.965326 0.407487 Ba\n0.260388 0.034674 0.592513 Ba\n0.739612 0.034674 0.092513 Ba\n0.260388 0.965326 0.907487 Ba\n0.726912 0.000000 0.750000 Ba\n0.273088 0.000000 0.250000 Ba\n0.663322 0.500000 0.750000 Ba\n0.336678 0.500000 0.250000 Ba\n0.746605 0.754210 0.590300 Pr\n0.253395 0.245790 0.409700 Pr\n0.746605 0.245790 0.909700 Pr\n0.253395 0.754210 0.090300 Pr\n0.752938 0.753653 0.938651 Ga\n0.247062 0.246347 0.061349 Ga\n0.752938 0.246347 0.561349 Ga\n0.247062 0.753653 0.438651 Ga\n0.778426 0.771604 0.236560 Ga\n0.221574 0.228396 0.763440 Ga\n0.778426 0.228396 0.263440 Ga\n0.221574 0.771604 0.736560 Ga\n0.210219 0.000000 0.750000 O\n0.789781 0.000000 0.250000 O\n0.496657 0.765957 0.496739 O\n0.503343 0.234043 0.503261 O\n0.496657 0.234043 0.003261 O\n0.503343 0.765957 0.996739 O\n0.762514 0.948514 0.887960 O\n0.237486 0.051486 0.112040 O\n0.762514 0.051486 0.612040 O\n0.237486 0.948514 0.387960 O\n0.002378 0.763007 0.499639 O\n0.997622 0.236993 0.500361 O\n0.002378 0.236993 0.000361 O\n0.997622 0.763007 0.999639 O\n0.324727 0.694185 0.820373 O\n0.675273 0.305815 0.179627 O\n0.324727 0.305815 0.679627 O\n0.675273 0.694185 0.320373 O\n0.434757 0.744340 0.665271 O\n0.565243 0.255660 0.334729 O\n0.434757 0.255660 0.834729 O\n0.565243 0.744340 0.165271 O\n0.949838 0.725507 0.698123 O\n0.050162 0.274493 0.301877 O\n0.949838 0.274493 0.801877 O\n0.050162 0.725507 0.198123 O\n0.758904 0.537509 0.904573 O\n0.241096 0.462491 0.095427 O\n0.758904 0.462491 0.595427 O\n0.241096 0.537509 0.404573 O\n",
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"formula_full": "Ba12 Pr4 Ga8 O30",
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{
"id": "mp-1214758",
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"structure_string": "Ba8 Zn22 Ge24\n1.0\n10.886641 0.000000 0.000000\n0.000000 10.886641 0.000000\n0.000000 0.000000 10.886641\nBa Zn Ge\n8 22 24\ndirect\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.500000 0.000000 Zn\n0.750000 0.500000 0.000000 Zn\n0.000000 0.250000 0.500000 Zn\n0.000000 0.750000 0.500000 Zn\n0.500000 0.000000 0.250000 Zn\n0.500000 0.000000 0.750000 Zn\n0.181843 0.181843 0.181843 Zn\n0.818157 0.818157 0.818157 Zn\n0.818157 0.818157 0.181843 Zn\n0.818157 0.181843 0.818157 Zn\n0.681843 0.681843 0.318157 Zn\n0.181843 0.181843 0.818157 Zn\n0.181843 0.818157 0.181843 Zn\n0.318157 0.318157 0.681843 Zn\n0.181843 0.818157 0.818157 Zn\n0.318157 0.318157 0.318157 Zn\n0.818157 0.181843 0.181843 Zn\n0.681843 0.681843 0.681843 Zn\n0.681843 0.318157 0.681843 Zn\n0.318157 0.681843 0.318157 Zn\n0.318157 0.681843 0.681843 Zn\n0.681843 0.318157 0.318157 Zn\n0.000000 0.113644 0.313617 Ge\n0.000000 0.886356 0.686383 Ge\n0.000000 0.886356 0.313617 Ge\n0.000000 0.113644 0.686383 Ge\n0.313617 0.000000 0.113644 Ge\n0.613644 0.500000 0.186383 Ge\n0.686383 0.000000 0.886356 Ge\n0.386356 0.500000 0.813617 Ge\n0.313617 0.000000 0.886356 Ge\n0.386356 0.500000 0.186383 Ge\n0.686383 0.000000 0.113644 Ge\n0.613644 0.500000 0.813617 Ge\n0.113644 0.313617 0.000000 Ge\n0.500000 0.813617 0.386356 Ge\n0.886356 0.686383 0.000000 Ge\n0.500000 0.186383 0.613644 Ge\n0.113644 0.686383 0.000000 Ge\n0.500000 0.186383 0.386356 Ge\n0.886356 0.313617 0.000000 Ge\n0.500000 0.813617 0.613644 Ge\n0.186383 0.613644 0.500000 Ge\n0.813617 0.386356 0.500000 Ge\n0.186383 0.386356 0.500000 Ge\n0.813617 0.613644 0.500000 Ge\n",
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{
"id": "mp-534870",
"created_at": "2022-09-04T14:48:09.900533Z",
"structure_string": "Na8 Ga6 Si6 B2 H8 O24\n1.0\n9.040778 0.000000 0.000000\n0.000000 9.040778 0.000000\n0.000000 0.000000 9.040778\nNa Ga Si B H O\n8 6 6 2 8 24\ndirect\n0.827881 0.827881 0.172119 Na\n0.827881 0.172119 0.827881 Na\n0.172119 0.827881 0.827881 Na\n0.172119 0.172119 0.172119 Na\n0.327881 0.327881 0.672119 Na\n0.327881 0.672119 0.327881 Na\n0.672119 0.327881 0.327881 Na\n0.672119 0.672119 0.672119 Na\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.250000 0.000000 0.500000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.578513 0.578513 0.421487 H\n0.578513 0.421487 0.578513 H\n0.078513 0.078513 0.921487 H\n0.078513 0.921487 0.078513 H\n0.421487 0.578513 0.578513 H\n0.421487 0.421487 0.421487 H\n0.921487 0.921487 0.921487 H\n0.921487 0.078513 0.078513 H\n0.573603 0.866018 0.151203 O\n0.573603 0.133982 0.848797 O\n0.848797 0.573603 0.133982 O\n0.848797 0.426397 0.866018 O\n0.866018 0.151203 0.573603 O\n0.866018 0.848797 0.426397 O\n0.073603 0.348797 0.633982 O\n0.073603 0.651203 0.366018 O\n0.133982 0.848797 0.573603 O\n0.133982 0.151203 0.426397 O\n0.151203 0.573603 0.866018 O\n0.151203 0.426397 0.133982 O\n0.348797 0.366018 0.926397 O\n0.348797 0.633982 0.073603 O\n0.366018 0.073603 0.651203 O\n0.366018 0.926397 0.348797 O\n0.426397 0.866018 0.848797 O\n0.426397 0.133982 0.151203 O\n0.633982 0.073603 0.348797 O\n0.633982 0.926397 0.651203 O\n0.651203 0.366018 0.073603 O\n0.651203 0.633982 0.926397 O\n0.926397 0.348797 0.366018 O\n0.926397 0.651203 0.633982 O\n",
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{
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n",
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{
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"structure_string": "Na8 Al6 Si6 S2 O32\n1.0\n9.214623 0.000000 0.000000\n0.000000 9.214623 0.000000\n0.000000 0.000000 9.214623\nNa Al Si S O\n8 6 6 2 32\ndirect\n0.273374 0.273374 0.273374 Na\n0.726626 0.726626 0.273374 Na\n0.726626 0.273374 0.726626 Na\n0.773374 0.773374 0.773374 Na\n0.273374 0.726626 0.726626 Na\n0.226626 0.226626 0.773374 Na\n0.773374 0.226626 0.226626 Na\n0.226626 0.773374 0.226626 Na\n0.250000 0.000000 0.500000 Al\n0.750000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.093339 0.093339 0.093339 O\n0.906661 0.906661 0.093339 O\n0.906661 0.093339 0.906661 O\n0.593339 0.593339 0.593339 O\n0.093339 0.906661 0.906661 O\n0.406661 0.406661 0.593339 O\n0.593339 0.406661 0.406661 O\n0.406661 0.593339 0.406661 O\n0.034391 0.345833 0.355117 O\n0.965609 0.654167 0.355117 O\n0.965609 0.345833 0.644883 O\n0.355117 0.034391 0.345833 O\n0.845833 0.534391 0.855117 O\n0.034391 0.654167 0.644883 O\n0.355117 0.965609 0.654167 O\n0.154167 0.465609 0.855117 O\n0.644883 0.965609 0.345833 O\n0.845833 0.465609 0.144883 O\n0.644883 0.034391 0.654167 O\n0.154167 0.534391 0.144883 O\n0.345833 0.355117 0.034391 O\n0.534391 0.855117 0.845833 O\n0.345833 0.644883 0.965609 O\n0.465609 0.144883 0.845833 O\n0.654167 0.644883 0.034391 O\n0.534391 0.144883 0.154167 O\n0.654167 0.355117 0.965609 O\n0.465609 0.855117 0.154167 O\n0.855117 0.845833 0.534391 O\n0.855117 0.154167 0.465609 O\n0.144883 0.154167 0.534391 O\n0.144883 0.845833 0.465609 O\n",
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"id": "mp-857092",
"created_at": "2022-09-04T14:48:23.270848Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n7.875514 0.000000 0.000000\n-1.827454 9.254257 0.000000\n-1.798700 -4.840323 7.894868\nLi V P H O\n6 4 8 4 32\ndirect\n0.353243 0.724808 0.906197 Li\n0.653748 0.780119 0.586804 Li\n0.852057 0.079079 0.792151 Li\n0.155552 0.926619 0.208376 Li\n0.345413 0.229708 0.406888 Li\n0.844058 0.566913 0.297327 Li\n0.488199 0.256823 0.745574 V\n0.997355 0.499028 0.000134 V\n0.003814 0.987950 0.506432 V\n0.500672 0.757932 0.248055 V\n0.269318 0.954206 0.393272 P\n0.265428 0.460318 0.891120 P\n0.229695 0.345124 0.504912 P\n0.233041 0.841000 0.007737 P\n0.760220 0.660600 0.491400 P\n0.764379 0.171542 0.986041 P\n0.733550 0.045103 0.607230 P\n0.739725 0.549205 0.105546 P\n0.497166 0.758821 0.747192 H\n0.516907 0.271576 0.235145 H\n0.982352 0.498953 0.509846 H\n0.993072 0.009574 0.000997 H\n0.054686 0.000015 0.938402 O\n0.354726 0.060769 0.886993 O\n0.645024 0.365588 0.810103 O\n0.687514 0.881001 0.939727 O\n0.153747 0.537970 0.918237 O\n0.164430 0.032051 0.417558 O\n0.318703 0.622471 0.549475 O\n0.349893 0.143889 0.685036 O\n0.436897 0.594800 0.862459 O\n0.447647 0.073321 0.370283 O\n0.652399 0.422793 0.623256 O\n0.808003 0.831143 0.487145 O\n0.821320 0.354674 0.973685 O\n0.050891 0.511091 0.432263 O\n0.140571 0.589480 0.740026 O\n0.145108 0.092575 0.235289 O\n0.851329 0.909352 0.764766 O\n0.851615 0.411345 0.262574 O\n0.937145 0.472488 0.574437 O\n0.190834 0.167488 0.512734 O\n0.190959 0.667190 0.011655 O\n0.339682 0.575013 0.382038 O\n0.552028 0.928362 0.629223 O\n0.556588 0.436793 0.124093 O\n0.644103 0.851171 0.318655 O\n0.687898 0.376044 0.443578 O\n0.838523 0.954791 0.589508 O\n0.857850 0.468944 0.085615 O\n0.309423 0.130074 0.054891 O\n0.353670 0.644549 0.183683 O\n0.665161 0.934587 0.115909 O\n0.946532 0.997818 0.061340 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.912509221891823,
"density_atomic": 0.09384873491918094,
"volume": 575.3940108676244,
"volume_molar": 6.416858751677415,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -123.67401479,
"energy_per_atom": -2.290259533148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.89001479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2348006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:04.847000Z",
"spacegroup": 1
}
]
}