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{
"id": "mp-1211719",
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{
"id": "mp-850022",
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"structure_string": "Li8 V6 P16 O58\n1.0\n4.881631 8.444786 0.000000\n-4.881631 8.444786 0.000000\n0.000000 0.094503 14.166541\nLi V P O\n8 6 16 58\ndirect\n0.910321 0.330437 0.438850 Li\n0.765605 0.332063 0.941739 Li\n0.330437 0.910321 0.938850 Li\n0.668504 0.231031 0.557136 Li\n0.332063 0.765605 0.441739 Li\n0.231031 0.668504 0.057136 Li\n0.951912 0.010345 0.004260 Li\n0.010345 0.951912 0.504260 Li\n0.565901 0.433757 0.750861 V\n0.433757 0.565901 0.250861 V\n0.566715 0.996196 0.250452 V\n0.438534 0.004225 0.748726 V\n0.996196 0.566715 0.750452 V\n0.004225 0.438534 0.248726 V\n0.916497 0.781676 0.161039 P\n0.781676 0.916497 0.661039 P\n0.914646 0.312565 0.653322 P\n0.665254 0.666692 0.868699 P\n0.666692 0.665254 0.368699 P\n0.776949 0.315510 0.159111 P\n0.687342 0.222651 0.338629 P\n0.312565 0.914646 0.153322 P\n0.695183 0.083437 0.846382 P\n0.315510 0.776949 0.659111 P\n0.222651 0.687342 0.838629 P\n0.332050 0.335932 0.632084 P\n0.335932 0.332050 0.132084 P\n0.083437 0.695183 0.346382 P\n0.220514 0.083027 0.337164 P\n0.083027 0.220514 0.837164 P\n0.005996 0.788658 0.432053 O\n0.914518 0.742064 0.665690 O\n0.788658 0.005996 0.932053 O\n0.742064 0.914518 0.165690 O\n0.923147 0.619023 0.171506 O\n0.811046 0.668494 0.820633 O\n0.912816 0.469815 0.672098 O\n0.989908 0.206061 0.916925 O\n0.915405 0.349967 0.172104 O\n0.668494 0.811046 0.320633 O\n0.619023 0.923147 0.671506 O\n0.814539 0.513680 0.327752 O\n0.665678 0.666092 0.973787 O\n0.666092 0.665678 0.473787 O\n0.673054 0.512140 0.829892 O\n0.469815 0.912816 0.172098 O\n0.513680 0.814539 0.827752 O\n0.743349 0.339706 0.662976 O\n0.796848 0.201354 0.248046 O\n0.773347 0.220467 0.427469 O\n0.795078 0.230251 0.068623 O\n0.619655 0.468003 0.171864 O\n0.512140 0.673054 0.329892 O\n0.656404 0.258377 0.839192 O\n0.468003 0.619655 0.671864 O\n0.349967 0.915405 0.672104 O\n0.801421 0.998638 0.753688 O\n0.794105 0.003802 0.577014 O\n0.206061 0.989908 0.416925 O\n0.656760 0.082462 0.333741 O\n0.529853 0.380500 0.326264 O\n0.339706 0.743349 0.162975 O\n0.486840 0.327926 0.667886 O\n0.380500 0.529853 0.826264 O\n0.220467 0.773347 0.927469 O\n0.230251 0.795078 0.568623 O\n0.201354 0.796848 0.748046 O\n0.258377 0.656404 0.339192 O\n0.479352 0.186167 0.180359 O\n0.540871 0.076137 0.831140 O\n0.327926 0.486840 0.167886 O\n0.328679 0.327344 0.027780 O\n0.327344 0.328679 0.527780 O\n0.186167 0.479352 0.680359 O\n0.382739 0.075278 0.328339 O\n0.334668 0.187055 0.682374 O\n0.082462 0.656760 0.833741 O\n0.998638 0.801421 0.253688 O\n0.003802 0.794105 0.077014 O\n0.076137 0.540871 0.331140 O\n0.187055 0.334668 0.182374 O\n0.075278 0.382739 0.828339 O\n0.258377 0.084766 0.839160 O\n0.236734 0.985216 0.060994 O\n0.196091 0.013854 0.238523 O\n0.084766 0.258377 0.339160 O\n0.985216 0.236734 0.560994 O\n0.013854 0.196091 0.738523 O\n",
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{
"id": "mp-1212065",
"created_at": "2022-09-04T14:39:08.494174Z",
"structure_string": "K8 H4 Ru4 Cl20\n1.0\n7.362611 0.000000 0.000000\n0.000000 9.313602 0.000000\n0.000000 0.000000 13.766686\nK H Ru Cl\n8 4 4 20\ndirect\n0.851467 0.500402 0.851462 K\n0.148533 0.499598 0.148538 K\n0.351467 0.499598 0.648538 K\n0.148533 0.000402 0.148538 K\n0.648533 0.500402 0.351462 K\n0.851467 0.999598 0.851462 K\n0.648533 0.999598 0.351462 K\n0.351467 0.000402 0.648538 K\n0.944126 0.750000 0.509357 H\n0.055874 0.250000 0.490643 H\n0.444126 0.250000 0.990643 H\n0.555874 0.750000 0.009357 H\n0.814982 0.750000 0.602694 Ru\n0.185018 0.250000 0.397306 Ru\n0.314982 0.250000 0.897306 Ru\n0.685018 0.750000 0.102694 Ru\n0.604346 0.750000 0.752901 Cl\n0.395654 0.250000 0.247099 Cl\n0.104346 0.250000 0.747099 Cl\n0.895654 0.750000 0.252901 Cl\n0.823069 0.504057 0.596931 Cl\n0.176931 0.495943 0.403069 Cl\n0.323069 0.495943 0.903069 Cl\n0.176931 0.004057 0.403069 Cl\n0.676931 0.504057 0.096931 Cl\n0.823069 0.995943 0.596931 Cl\n0.676931 0.995943 0.096931 Cl\n0.323069 0.004057 0.903069 Cl\n0.078495 0.750000 0.703369 Cl\n0.921505 0.250000 0.296631 Cl\n0.578495 0.250000 0.796631 Cl\n0.421505 0.750000 0.203369 Cl\n0.554447 0.750000 0.498977 Cl\n0.445553 0.250000 0.501023 Cl\n0.054447 0.250000 0.001023 Cl\n0.945553 0.750000 0.998977 Cl\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.968178 0.000000 0.000000\n-0.007601 -9.982580 0.000000\n1.424161 4.458678 9.694598\nLi Mn Co O\n9 2 5 16\ndirect\n0.387651 0.313919 0.264053 Li\n0.111792 0.429757 0.736041 Li\n0.888208 0.570243 0.263959 Li\n0.872537 0.067025 0.254744 Li\n0.624083 0.181269 0.746510 Li\n0.375917 0.818731 0.253490 Li\n0.127463 0.932975 0.745256 Li\n0.612349 0.686081 0.735947 Li\n0.000000 0.500000 0.500000 Li\n0.262516 0.371920 0.001938 Mn\n0.737484 0.628080 0.998062 Mn\n0.503763 0.740868 0.501020 Co\n0.222567 0.885187 0.998476 Co\n0.000000 0.000000 0.500000 Co\n0.777433 0.114813 0.001524 Co\n0.496237 0.259132 0.498980 Co\n0.819792 0.350186 0.112778 O\n0.559754 0.447372 0.619010 O\n0.297531 0.588862 0.105999 O\n0.321340 0.095639 0.122321 O\n0.081660 0.206932 0.616549 O\n0.785431 0.831303 0.111530 O\n0.560478 0.955957 0.611793 O\n0.077361 0.719428 0.615589 O\n0.922639 0.280572 0.384411 O\n0.702469 0.411138 0.894001 O\n0.440246 0.552628 0.380990 O\n0.439522 0.044043 0.388207 O\n0.214569 0.168697 0.888470 O\n0.918340 0.793068 0.383451 O\n0.678660 0.904361 0.877679 O\n0.180208 0.649814 0.887222 O\n",
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{
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{
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"structure_string": "Na1 Ce2 Se3\n1.0\n-2.114640 2.989617 6.443537\n2.114640 -2.989617 6.443537\n2.114640 2.989617 -6.443537\nNa Ce Se\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.664937 0.664937 0.000000 Ce\n0.335063 0.335063 0.000000 Ce\n0.500000 0.000000 0.500000 Se\n0.170161 0.670161 0.500000 Se\n0.829839 0.329839 0.500000 Se\n",
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{
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"id": "mp-1173724",
"created_at": "2022-09-04T14:39:17.308850Z",
"structure_string": "Na4 Gd8 N2 Cl18 O2\n1.0\n8.192695 -0.151328 0.000000\n-2.469181 8.944306 0.000000\n0.000000 0.000000 11.136513\nNa Gd N Cl O\n4 8 2 18 2\ndirect\n0.221441 0.428110 0.989583 Na\n0.222762 0.428552 0.512398 Na\n0.778559 0.571890 0.489583 Na\n0.777238 0.571448 0.012398 Na\n0.293758 0.955265 0.450672 Gd\n0.286987 0.953610 0.039952 Gd\n0.390181 0.783421 0.752551 Gd\n0.403713 0.168942 0.752731 Gd\n0.596287 0.831058 0.252731 Gd\n0.609819 0.216579 0.252551 Gd\n0.706242 0.044735 0.950672 Gd\n0.713013 0.046390 0.539952 Gd\n0.439314 0.984690 0.874063 N\n0.560686 0.015310 0.374063 N\n0.109667 0.697115 0.587052 Cl\n0.105375 0.692476 0.914194 Cl\n0.241622 0.748764 0.249484 Cl\n0.119808 0.117178 0.596485 Cl\n0.116098 0.120211 0.903583 Cl\n0.259820 0.142618 0.249453 Cl\n0.349974 0.466058 0.751935 Cl\n0.494978 0.695295 0.005023 Cl\n0.495553 0.694721 0.497880 Cl\n0.505022 0.304705 0.505023 Cl\n0.504447 0.305279 0.997880 Cl\n0.650026 0.533942 0.251935 Cl\n0.740180 0.857382 0.749453 Cl\n0.880192 0.882822 0.096485 Cl\n0.883902 0.879788 0.403583 Cl\n0.758378 0.251236 0.749484 Cl\n0.890333 0.302885 0.087052 Cl\n0.894625 0.307524 0.414194 Cl\n0.441242 0.984821 0.622961 O\n0.558758 0.015179 0.122961 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Na",
"Gd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-N-Na-O",
"density": 4.188930490494178,
"density_atomic": 0.04187708620642882,
"volume": 811.899849774659,
"volume_molar": 14.380515230487797,
"formula_full": "Na4 Gd8 N2 Cl18 O2",
"formula_reduced": "Na2Gd4NCl9O",
"formula_anonymous": "ABC2D4E9",
"energy": -267.52325358,
"energy_per_atom": -7.8683309876470595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.37525358,
"band_gap": 2.1724,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0024346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.901000Z",
"spacegroup": 4
}
]
}