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{
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"formula_full": "Na4 Li2 Cu2 P8 O24",
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{
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"structure_string": "Nd4 Re16 Si8\n1.0\n4.157414 0.000000 0.000000\n0.000000 7.375711 0.000000\n0.000000 0.000000 15.482598\nNd Re Si\n4 16 8\ndirect\n0.000000 0.576635 0.118470 Nd\n0.000000 0.423365 0.881530 Nd\n0.500000 0.076635 0.381530 Nd\n0.500000 0.923365 0.618470 Nd\n0.000000 0.137911 0.051993 Re\n0.000000 0.862089 0.948007 Re\n0.500000 0.637911 0.448007 Re\n0.500000 0.362089 0.551993 Re\n0.000000 0.730491 0.321387 Re\n0.000000 0.269509 0.678613 Re\n0.500000 0.230491 0.178613 Re\n0.500000 0.769509 0.821387 Re\n0.000000 0.430747 0.417884 Re\n0.000000 0.569253 0.582116 Re\n0.500000 0.930747 0.082116 Re\n0.500000 0.069253 0.917884 Re\n0.000000 0.986628 0.206101 Re\n0.000000 0.013372 0.793899 Re\n0.500000 0.486628 0.293899 Re\n0.500000 0.513372 0.706101 Re\n0.000000 0.827638 0.476119 Si\n0.000000 0.172362 0.523881 Si\n0.500000 0.327638 0.023881 Si\n0.500000 0.672362 0.976119 Si\n0.000000 0.288309 0.272863 Si\n0.000000 0.711691 0.727137 Si\n0.500000 0.788309 0.227137 Si\n0.500000 0.211691 0.772863 Si\n",
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{
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"structure_string": "Zn6 P4 O16\n1.0\n9.140469 0.000000 0.000000\n0.000000 4.990593 0.000000\n0.000000 4.905765 6.626192\nZn P O\n6 4 16\ndirect\n0.371074 0.304280 0.665811 Zn\n0.871074 0.695720 0.834189 Zn\n0.628926 0.695720 0.334189 Zn\n0.128926 0.304280 0.165811 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.687952 0.184857 0.830829 P\n0.187952 0.815143 0.669171 P\n0.312048 0.815143 0.169171 P\n0.812048 0.184857 0.330829 P\n0.848016 0.138729 0.788566 O\n0.348016 0.861271 0.711434 O\n0.151984 0.861271 0.211434 O\n0.651984 0.138729 0.288566 O\n0.588911 0.304282 0.647342 O\n0.088911 0.695718 0.852658 O\n0.411089 0.695718 0.352658 O\n0.911089 0.304282 0.147342 O\n0.681993 0.456794 0.869910 O\n0.181993 0.543206 0.630090 O\n0.318007 0.543206 0.130090 O\n0.818007 0.456794 0.369910 O\n0.628581 0.846340 0.018970 O\n0.128581 0.153660 0.481030 O\n0.371419 0.153660 0.981030 O\n0.871419 0.846340 0.518970 O\n",
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{
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"structure_string": "Ba2 Ca7 I18\n1.0\n10.371577 0.000000 0.000000\n-0.958979 11.174171 0.000000\n-5.013840 -1.572907 10.209068\nBa Ca I\n2 7 18\ndirect\n0.692277 0.390098 0.231673 Ba\n0.307723 0.609902 0.768327 Ba\n0.795003 0.818284 0.117376 Ca\n0.000000 0.500000 0.000000 Ca\n0.799492 0.789482 0.611347 Ca\n0.593756 0.113483 0.703201 Ca\n0.406244 0.886517 0.296799 Ca\n0.200508 0.210518 0.388653 Ca\n0.204997 0.181716 0.882624 Ca\n0.878823 0.087159 0.242149 I\n0.863160 0.698460 0.371261 I\n0.940052 0.560676 0.720474 I\n0.917988 0.222428 0.898247 I\n0.708433 0.029326 0.500725 I\n0.475127 0.817927 0.060244 I\n0.488586 0.658972 0.425853 I\n0.662236 0.857308 0.809369 I\n0.314389 0.459408 0.029590 I\n0.685611 0.540592 0.970410 I\n0.337764 0.142692 0.190631 I\n0.511414 0.341028 0.574147 I\n0.524873 0.182073 0.939756 I\n0.291567 0.970674 0.499275 I\n0.082012 0.777572 0.101753 I\n0.059948 0.439324 0.279526 I\n0.136840 0.301540 0.628739 I\n0.121177 0.912841 0.757851 I\n",
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{
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{
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{
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{
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"total_magnetization": 0.0006904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.584000Z",
"spacegroup": 71
},
{
"id": "mp-7118",
"created_at": "2022-09-04T14:39:05.208113Z",
"structure_string": "Rb8 Sn2 O8\n1.0\n6.910742 0.000000 0.000000\n2.755021 6.344170 0.000000\n1.852337 2.717859 9.743654\nRb Sn O\n8 2 8\ndirect\n0.745559 0.595075 0.163807 Rb\n0.254441 0.404925 0.836193 Rb\n0.758005 0.236404 0.973438 Rb\n0.241995 0.763596 0.026562 Rb\n0.273065 0.511156 0.439718 Rb\n0.726935 0.488844 0.560282 Rb\n0.778973 0.039301 0.382159 Rb\n0.221027 0.960699 0.617841 Rb\n0.726135 0.844649 0.752783 Sn\n0.273865 0.155351 0.247217 Sn\n0.870202 0.840382 0.905992 O\n0.129798 0.159618 0.094008 O\n0.039441 0.297451 0.373915 O\n0.960559 0.702549 0.626085 O\n0.456964 0.336044 0.189508 O\n0.543036 0.663956 0.810492 O\n0.450780 0.852174 0.350363 O\n0.549220 0.147826 0.649637 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"O"
],
"chemical_system": "O-Rb-Sn",
"density": 4.078199651427183,
"density_atomic": 0.042135791841165136,
"volume": 427.19026303938244,
"volume_molar": 14.292221640692146,
"formula_full": "Rb8 Sn2 O8",
"formula_reduced": "Rb4SnO4",
"formula_anonymous": "AB4C4",
"energy": -87.32086235999999,
"energy_per_atom": -4.85115902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -81.82486236,
"band_gap": 2.1626,
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"total_magnetization": 0.0001713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.496000Z",
"spacegroup": 2
},
{
"id": "mp-1225940",
"created_at": "2022-09-04T14:39:07.083417Z",
"structure_string": "K60 Ga18 As38\n1.0\n0.000712 0.000314 15.835991\n-8.480010 14.686088 -5.278755\n-8.479207 -14.685834 -5.279346\nK Ga As\n60 18 38\ndirect\n0.586319 0.116887 0.393131 K\n0.253391 0.116589 0.393493 K\n0.920596 0.116916 0.393122 K\n0.803727 0.276261 0.883157 K\n0.469419 0.276278 0.883152 K\n0.136829 0.276986 0.883481 K\n0.859941 0.606487 0.723080 K\n0.527635 0.606903 0.723825 K\n0.193267 0.606886 0.723794 K\n0.080350 0.883112 0.606870 K\n0.746066 0.883086 0.606880 K\n0.413275 0.883412 0.606505 K\n0.862942 0.723744 0.116849 K\n0.529835 0.723012 0.116521 K\n0.197253 0.723726 0.116852 K\n0.806724 0.393512 0.276922 K\n0.473404 0.393118 0.276209 K\n0.139033 0.393096 0.276178 K\n0.749885 0.333093 0.666624 K\n0.416721 0.333360 0.666856 K\n0.083296 0.333348 0.666573 K\n0.916780 0.666905 0.333373 K\n0.583370 0.666649 0.333424 K\n0.249950 0.666643 0.333149 K\n0.698356 0.008466 0.818650 K\n0.353194 0.008521 0.818716 K\n0.023974 0.009336 0.813142 K\n0.014722 0.803754 0.990645 K\n0.689805 0.810133 0.991493 K\n0.344655 0.810196 0.991456 K\n0.534458 0.181296 0.189836 K\n0.210997 0.186813 0.196182 K\n0.879664 0.181381 0.189897 K\n0.968306 0.991532 0.181344 K\n0.642698 0.990669 0.186871 K\n0.313475 0.991483 0.181289 K\n0.651940 0.196239 0.009344 K\n0.322009 0.189807 0.008541 K\n0.976864 0.189870 0.008510 K\n0.132212 0.818703 0.810165 K\n0.787003 0.818623 0.810102 K\n0.455661 0.813176 0.803806 K\n0.975104 0.064557 0.610900 K\n0.308659 0.064460 0.611861 K\n0.642196 0.064388 0.611796 K\n0.244223 0.547408 0.935555 K\n0.577845 0.547382 0.935614 K\n0.910578 0.546249 0.935463 K\n0.030370 0.388103 0.452497 K\n0.364166 0.389002 0.453568 K\n0.696712 0.388019 0.452478 K\n0.358011 0.935541 0.388138 K\n0.691569 0.935447 0.389101 K\n0.024464 0.935610 0.388203 K\n0.088820 0.452619 0.064387 K\n0.422444 0.452589 0.064443 K\n0.756092 0.453749 0.064538 K\n0.302498 0.610994 0.546435 K\n0.636293 0.611896 0.547499 K\n0.969960 0.611981 0.547523 K\n0.767609 0.775176 0.280442 Ga\n0.435893 0.774781 0.280244 Ga\n0.101622 0.775397 0.279309 Ga\n0.661126 0.505561 0.225253 Ga\n0.326211 0.503989 0.224646 Ga\n0.992444 0.505292 0.224819 Ga\n0.822249 0.720661 0.496022 Ga\n0.487175 0.719530 0.494715 Ga\n0.155606 0.719722 0.494474 Ga\n0.899056 0.224823 0.719556 Ga\n0.565046 0.224604 0.720693 Ga\n0.230774 0.225219 0.719756 Ga\n0.005540 0.494439 0.774747 Ga\n0.674222 0.494708 0.775179 Ga\n0.340456 0.496011 0.775354 Ga\n0.844418 0.279340 0.503980 Ga\n0.511063 0.280279 0.505527 Ga\n0.179492 0.280470 0.505285 Ga\n0.785477 0.882716 0.228047 As\n0.454846 0.882450 0.227944 As\n0.120029 0.883437 0.226635 As\n0.572321 0.345595 0.117584 As\n0.236522 0.343278 0.116663 As\n0.902744 0.345325 0.117323 As\n0.893357 0.773334 0.656757 As\n0.557451 0.771921 0.654679 As\n0.226830 0.772044 0.654469 As\n0.881189 0.117286 0.771954 As\n0.546639 0.116566 0.773366 As\n0.211820 0.117547 0.772055 As\n0.094346 0.654402 0.882414 As\n0.763923 0.654676 0.882678 As\n0.430143 0.656723 0.883338 As\n0.773308 0.226666 0.343243 As\n0.439835 0.227957 0.345530 As\n0.109214 0.228078 0.345320 As\n0.844087 0.835072 0.446671 As\n0.510099 0.834606 0.446227 As\n0.177001 0.835097 0.445742 As\n0.675493 0.611629 0.165310 As\n0.341949 0.610680 0.164887 As\n0.009049 0.611625 0.164923 As\n0.731157 0.554254 0.389344 As\n0.397327 0.553333 0.388394 As\n0.063787 0.553765 0.388395 As\n0.822580 0.164927 0.553330 As\n0.489666 0.164903 0.554257 As\n0.156568 0.165394 0.553772 As\n0.991174 0.388369 0.834688 As\n0.657618 0.388376 0.835077 As\n0.324717 0.389320 0.835113 As\n0.935509 0.445746 0.610658 As\n0.602878 0.446234 0.611602 As\n0.269338 0.446666 0.611605 As\n0.833334 0.000005 -0.000000 As\n0.333331 0.000002 -0.000001 As\n",
"nsites": 116,
"nelements": 3,
"elements": [
"K",
"Ga",
"As"
],
"chemical_system": "As-Ga-K",
"density": 2.7147406310125035,
"density_atomic": 0.029411470055174808,
"volume": 3944.039511877114,
"volume_molar": 20.475483709935926,
"formula_full": "K60 Ga18 As38",
"formula_reduced": "K30Ga9As19",
"formula_anonymous": "A9B19C30",
"energy": -353.81773106,
"energy_per_atom": -3.0501528539655176,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -353.81773106,
"band_gap": 0.1837999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.431000Z",
"spacegroup": 148
}
]
}