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{
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{
"id": "mp-1194079",
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"structure_string": "K6 Lu2 P4 O16\n1.0\n5.647724 0.000000 0.000000\n0.000000 7.785352 0.000000\n0.000000 0.320360 9.449435\nK Lu P O\n6 2 4 16\ndirect\n0.250000 0.223336 0.922990 K\n0.750000 0.776664 0.077010 K\n0.250000 0.685779 0.576985 K\n0.750000 0.314221 0.423015 K\n0.250000 0.499719 0.207160 K\n0.750000 0.500281 0.792840 K\n0.250000 0.975541 0.265745 Lu\n0.750000 0.024459 0.734255 Lu\n0.250000 0.215749 0.571658 P\n0.750000 0.784251 0.428342 P\n0.750000 0.225044 0.098232 P\n0.250000 0.774956 0.901768 P\n0.250000 0.051484 0.482888 O\n0.750000 0.948516 0.517112 O\n0.250000 0.374709 0.472086 O\n0.750000 0.625291 0.527914 O\n0.025478 0.215313 0.670327 O\n0.525478 0.784687 0.329673 O\n0.974522 0.784687 0.329673 O\n0.474522 0.215313 0.670327 O\n0.976463 0.152993 0.175653 O\n0.476463 0.847007 0.824347 O\n0.023537 0.847007 0.824347 O\n0.523537 0.152993 0.175653 O\n0.750000 0.161906 0.942652 O\n0.250000 0.838094 0.057348 O\n0.750000 0.422277 0.100540 O\n0.250000 0.577723 0.899460 O\n",
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{
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{
"id": "mp-1245132",
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"structure_string": "Ga50 N50\n1.0\n11.554746 -0.478189 -0.158166\n-0.477064 11.475572 0.222032\n-0.156152 0.206731 11.390147\nGa N\n50 50\ndirect\n0.116900 0.174651 0.401361 Ga\n0.093540 0.527076 0.295413 Ga\n0.863601 0.899154 0.072048 Ga\n0.976915 0.740408 0.928079 Ga\n0.234133 0.333016 0.197509 Ga\n0.523017 0.028648 0.824507 Ga\n0.543391 0.741863 0.724689 Ga\n0.929705 0.315982 0.330730 Ga\n0.262331 0.975034 0.375130 Ga\n0.584767 0.025073 0.288922 Ga\n0.145028 0.780682 0.454702 Ga\n0.405424 0.904073 0.160852 Ga\n0.472497 0.207269 0.138011 Ga\n0.707928 0.351355 0.199436 Ga\n0.991688 0.442638 0.541581 Ga\n0.634069 0.095597 0.007514 Ga\n0.293140 0.044960 0.619502 Ga\n0.311664 0.610723 0.839263 Ga\n0.867904 0.684812 0.576594 Ga\n0.191793 0.489586 0.034711 Ga\n0.732929 0.139587 0.394397 Ga\n0.532542 0.234016 0.601040 Ga\n0.892095 0.623734 0.351371 Ga\n0.882767 0.160464 0.935332 Ga\n0.405453 0.215165 0.404671 Ga\n0.216511 0.827431 0.938312 Ga\n0.828842 0.635175 0.143245 Ga\n0.310748 0.650411 0.270001 Ga\n0.627907 0.769765 0.984531 Ga\n0.948915 0.168738 0.165046 Ga\n0.854527 0.462579 0.753707 Ga\n0.916606 0.168875 0.556533 Ga\n0.519764 0.969476 0.560437 Ga\n0.645036 0.578296 0.565034 Ga\n0.110016 0.792581 0.164102 Ga\n0.071553 0.611393 0.788965 Ga\n0.547015 0.434134 0.713816 Ga\n0.755925 0.932754 0.814869 Ga\n0.776118 0.684696 0.828574 Ga\n0.988739 0.910526 0.356921 Ga\n0.744956 0.396218 0.497859 Ga\n0.938939 0.405014 0.111279 Ga\n0.145694 0.049356 0.150439 Ga\n0.725088 0.057341 0.620572 Ga\n0.534915 0.574185 0.947192 Ga\n0.284575 0.822581 0.644628 Ga\n0.390727 0.697729 0.065707 Ga\n0.430358 0.748039 0.435731 Ga\n0.742751 0.244563 0.745850 Ga\n0.663696 0.416194 0.974701 Ga\n0.448527 0.496593 0.448684 N\n0.343300 0.057806 0.924293 N\n0.435742 0.983376 0.401239 N\n0.457605 0.081356 0.671322 N\n0.961272 0.762414 0.447465 N\n0.717013 0.698926 0.666600 N\n0.850020 0.346674 0.624516 N\n0.456244 0.806870 0.593061 N\n0.890343 0.124159 0.331484 N\n0.377768 0.341420 0.857828 N\n0.625091 0.265985 0.074301 N\n0.473261 0.583772 0.782825 N\n0.245134 0.568576 0.609660 N\n0.776836 0.566577 0.467430 N\n0.169914 0.238367 0.768167 N\n0.007066 0.902669 0.676617 N\n0.118340 0.192848 0.224811 N\n0.734450 0.863639 0.334431 N\n0.260871 0.127924 0.465551 N\n0.751088 0.772711 0.099274 N\n0.997639 0.656191 0.090198 N\n0.049267 0.552192 0.117407 N\n0.325752 0.120403 0.995818 N\n0.157163 0.697362 0.304320 N\n0.585097 0.504052 0.248800 N\n0.292948 0.775803 0.806988 N\n0.963350 0.572592 0.657205 N\n0.519742 0.044925 0.132304 N\n0.565739 0.598313 0.248245 N\n0.997223 0.452508 0.862887 N\n0.705134 0.804182 0.410216 N\n0.022762 0.288255 0.475694 N\n0.970192 0.065732 0.408202 N\n0.195951 0.498663 0.556048 N\n0.254549 0.945780 0.203476 N\n0.001931 0.921563 0.180896 N\n0.403303 0.348363 0.953599 N\n0.031463 0.407923 0.955600 N\n0.092845 0.056242 0.970107 N\n0.786277 0.469416 0.095510 N\n0.753718 0.312269 0.354996 N\n0.386025 0.418929 0.472262 N\n0.479836 0.887969 0.330549 N\n0.130879 0.314845 0.724167 N\n0.044142 0.995997 0.665398 N\n0.782387 0.014694 0.975410 N\n0.585163 0.867893 0.839665 N\n0.116317 0.986236 0.903702 N\n0.382375 0.273737 0.245181 N\n0.700189 0.398102 0.811165 N\n",
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{
"id": "mp-675006",
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"structure_string": "Fe4 O4 F4\n1.0\n0.000000 4.788963 0.000043\n0.000000 0.000043 4.788963\n6.020348 0.000000 0.000000\nFe O F\n4 4 4\ndirect\n0.458557 0.541443 0.250000 Fe\n0.541443 0.458557 0.750000 Fe\n0.041456 0.041456 0.000000 Fe\n0.958544 0.958544 0.500000 Fe\n0.179850 0.820150 0.250000 O\n0.679848 0.679848 0.500000 O\n0.820150 0.179850 0.750000 O\n0.320152 0.320152 0.000000 O\n0.795757 0.204243 0.250000 F\n0.295764 0.295764 0.500000 F\n0.204243 0.795757 0.750000 F\n0.704236 0.704236 0.000000 F\n",
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{
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"structure_string": "Si6 O12\n1.0\n3.681413 -6.376394 0.000000\n3.681413 6.376394 0.000000\n0.000000 0.000000 7.051009\nSi O\n6 12\ndirect\n0.534369 0.767185 0.416667 Si\n0.465631 0.232815 0.916667 Si\n0.232815 0.465631 0.750000 Si\n0.767185 0.232815 0.583333 Si\n0.767185 0.534369 0.250000 Si\n0.232815 0.767185 0.083333 Si\n0.611807 0.388193 0.083333 O\n0.000000 0.684501 0.166667 O\n0.776385 0.388193 0.416667 O\n0.684501 0.684501 0.333333 O\n0.315499 0.315499 0.833333 O\n0.611807 0.223615 0.750000 O\n0.223615 0.611807 0.916667 O\n0.315499 0.000000 0.000000 O\n0.000000 0.315499 0.666667 O\n0.388193 0.776385 0.250000 O\n0.388193 0.611807 0.583333 O\n0.684501 0.000000 0.500000 O\n",
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{
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{
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{
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{
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"structure_string": "Mg8 Si4 O16\n1.0\n-2.881788 4.178152 5.780471\n2.881788 -4.178152 5.780471\n2.881788 4.178152 -5.780471\nMg Si O\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.280210 0.250000 0.030210 Mg\n0.719790 0.750000 0.969790 Mg\n0.122440 0.122440 0.500000 Mg\n0.877560 0.377560 0.000000 Mg\n0.877560 0.877560 0.500000 Mg\n0.122440 0.622440 0.000000 Mg\n0.763859 0.380339 0.383520 Si\n0.236141 0.619661 0.616480 Si\n0.503182 0.119661 0.383520 Si\n0.496818 0.880339 0.616480 Si\n0.129959 0.383876 0.268526 O\n0.870041 0.138566 0.253916 O\n0.384650 0.116124 0.746084 O\n0.615350 0.361434 0.731474 O\n0.870041 0.616124 0.731474 O\n0.129959 0.861434 0.746084 O\n0.615350 0.883876 0.253916 O\n0.384650 0.638566 0.268526 O\n0.265585 0.010072 0.255513 O\n0.734415 0.989928 0.744487 O\n0.745442 0.489928 0.255513 O\n0.254558 0.510072 0.744487 O\n0.033977 0.250000 0.783977 O\n0.966023 0.750000 0.216023 O\n0.533711 0.250000 0.283711 O\n0.466289 0.750000 0.716289 O\n",
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],
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"density": 3.3566990495861937,
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"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
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"updated_at": "2021-11-28T01:38:04.203000Z",
"spacegroup": 74
},
{
"id": "mp-6459",
"created_at": "2022-09-04T14:47:30.479359Z",
"structure_string": "Ca1 Mg1 C2 O6\n1.0\n5.576522 -2.436106 0.000000\n5.576522 2.436106 0.000000\n4.512308 0.000000 4.083048\nCa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n0.242983 0.242983 0.242983 C\n0.757017 0.757017 0.757017 C\n0.277455 0.491985 0.962534 O\n0.962534 0.277455 0.491985 O\n0.491985 0.962534 0.277455 O\n0.722545 0.508015 0.037466 O\n0.037466 0.722545 0.508015 O\n0.508015 0.037466 0.722545 O\n",
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],
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"density_atomic": 0.09014173596834046,
"volume": 110.93640357128461,
"volume_molar": 6.680746377144425,
"formula_full": "Ca1 Mg1 C2 O6",
"formula_reduced": "CaMg(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -77.47362902,
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"updated_at": "2021-11-28T01:38:06.667000Z",
"spacegroup": 148
},
{
"id": "mp-1196081",
"created_at": "2022-09-04T14:46:54.508547Z",
"structure_string": "Li4 B4 H16 C8 O24 F8\n1.0\n13.079428 0.000000 0.000000\n0.000000 5.685575 0.000000\n0.000000 2.603107 9.272372\nLi B H C O F\n4 4 16 8 24 8\ndirect\n0.748605 0.451956 0.297648 Li\n0.248605 0.048044 0.702352 Li\n0.251395 0.548044 0.702352 Li\n0.751395 0.951956 0.297648 Li\n0.618255 0.517593 0.823632 B\n0.118255 0.982407 0.176368 B\n0.381745 0.482407 0.176368 B\n0.881745 0.017593 0.823632 B\n0.601316 0.758916 0.163178 H\n0.101316 0.741084 0.836822 H\n0.398684 0.241084 0.836822 H\n0.898684 0.258916 0.163178 H\n0.698121 0.817317 0.062247 H\n0.198121 0.682683 0.937753 H\n0.301879 0.182683 0.937753 H\n0.801879 0.317317 0.062247 H\n0.901217 0.677406 0.396935 H\n0.401217 0.822594 0.603065 H\n0.098783 0.322594 0.603065 H\n0.598783 0.177406 0.396935 H\n0.921155 0.718866 0.231176 H\n0.421155 0.781134 0.768824 H\n0.078845 0.281134 0.768824 H\n0.578845 0.218866 0.231176 H\n0.658798 0.545013 0.585600 C\n0.158798 0.954987 0.414400 C\n0.341202 0.454987 0.414400 C\n0.841202 0.045013 0.585600 C\n0.580496 0.336912 0.639891 C\n0.080496 0.163088 0.360109 C\n0.419504 0.663088 0.360109 C\n0.919504 0.836912 0.639891 C\n0.678887 0.644926 0.690986 O\n0.178887 0.855074 0.309014 O\n0.321113 0.355074 0.309014 O\n0.821113 0.144926 0.690986 O\n0.554153 0.332803 0.773614 O\n0.054153 0.167197 0.226386 O\n0.445847 0.667197 0.226386 O\n0.945847 0.832803 0.773614 O\n0.693728 0.608792 0.463355 O\n0.193728 0.891208 0.536645 O\n0.306272 0.391208 0.536645 O\n0.806272 0.108792 0.463355 O\n0.546868 0.203632 0.570014 O\n0.046868 0.296368 0.429986 O\n0.453132 0.796368 0.429986 O\n0.953132 0.703632 0.570014 O\n0.675970 0.768840 0.162879 O\n0.175970 0.731160 0.837121 O\n0.324030 0.231160 0.837121 O\n0.824030 0.268840 0.162879 O\n0.866815 0.695132 0.303300 O\n0.366815 0.804868 0.696700 O\n0.133185 0.304868 0.696700 O\n0.633185 0.195132 0.303300 O\n0.683687 0.397735 0.934270 F\n0.183687 0.102265 0.065730 F\n0.316313 0.602265 0.065730 F\n0.816313 0.897735 0.934270 F\n0.555127 0.683453 0.865745 F\n0.055127 0.816547 0.134255 F\n0.444873 0.316547 0.134255 F\n0.944873 0.183453 0.865745 F\n",
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"elements": [
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"chemical_system": "B-C-F-H-Li-O",
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"volume": 689.5313098210119,
"volume_molar": 6.488210322139538,
"formula_full": "Li4 B4 H16 C8 O24 F8",
"formula_reduced": "LiBH4C2(O3F)2",
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"energy": -417.27514862,
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"updated_at": "2021-11-28T01:37:41.814000Z",
"spacegroup": 14
}
]
}