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{
"id": "mp-1185339",
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{
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{
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{
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{
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"structure_string": "V6 O16\n1.0\n2.876123 0.000000 0.000000\n-1.437068 -9.726094 0.000000\n0.017066 2.143227 -10.048098\nV O\n6 16\ndirect\n0.176002 0.347867 0.668216 V\n0.172556 0.349340 0.169670 V\n0.819305 0.649864 0.827602 V\n0.830585 0.651233 0.330870 V\n0.081457 0.999380 0.749238 V\n0.916452 0.000353 0.250482 V\n0.450145 0.948898 0.625679 O\n0.501138 0.947829 0.126808 O\n0.496835 0.050354 0.873139 O\n0.548452 0.052582 0.373649 O\n0.089563 0.189503 0.712456 O\n0.098422 0.189705 0.211507 O\n0.895414 0.809266 0.785165 O\n0.913222 0.811020 0.289315 O\n0.664944 0.333503 0.556255 O\n0.669382 0.336647 0.057891 O\n0.323821 0.663130 0.939358 O\n0.336484 0.663902 0.442715 O\n0.275722 0.569007 0.695093 O\n0.291396 0.570767 0.198355 O\n0.711600 0.429361 0.800159 O\n0.712217 0.429857 0.302259 O\n",
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{
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{
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{
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{
"id": "mp-1218252",
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"structure_string": "Sr2 La2 Mn2 Fe2 O12\n1.0\n-5.533511 0.000041 0.000006\n0.000006 -0.002016 -5.550309\n0.000059 -7.792601 -0.003421\nSr La Mn Fe O\n2 2 2 2 12\ndirect\n0.516360 0.498305 0.750237 Sr\n0.983624 0.998251 0.250236 Sr\n0.024397 0.005072 0.750203 La\n0.475583 0.505114 0.250213 La\n0.999200 0.499973 0.000114 Mn\n0.500759 0.999939 0.500034 Mn\n0.502692 0.000280 0.999892 Fe\n0.997268 0.500144 0.500020 Fe\n0.995107 0.565388 0.756225 O\n0.504919 0.065397 0.256237 O\n0.488482 0.950335 0.743662 O\n0.011555 0.450328 0.243648 O\n0.264988 0.273484 0.972094 O\n0.235054 0.773428 0.472148 O\n0.774320 0.216452 0.531772 O\n0.725674 0.716485 0.031717 O\n0.717241 0.726844 0.468303 O\n0.782786 0.226825 0.968247 O\n0.226924 0.763999 0.027465 O\n0.273066 0.263956 0.527529 O\n",
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{
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"structure_string": "Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 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0.500106 Nb\n0.499679 0.250459 0.550037 Nb\n0.499641 0.750531 0.450009 Nb\n0.999362 -0.000016 0.700129 Nb\n0.999207 0.500248 0.600129 Nb\n0.499196 0.250509 0.650063 Nb\n0.499729 0.750479 0.550037 Nb\n-0.000647 0.999804 0.800088 Nb\n0.999370 0.500022 0.700121 Nb\n0.498900 0.250553 0.750015 Nb\n0.499221 0.750506 0.650063 Nb\n0.001165 0.998513 0.900045 Nb\n-0.000186 0.499595 0.800067 Nb\n0.498062 0.250257 0.850163 Nb\n0.498744 0.750591 0.750032 Nb\n0.996685 0.499461 0.900372 Nb\n0.498042 0.750355 0.849976 Nb\n0.502000 0.250737 0.949636 Nb\n0.499340 0.755117 0.949557 Nb\n0.125618 0.174880 0.071246 O\n0.352582 0.364473 0.011180 O\n0.667140 0.058352 0.041369 O\n0.209999 0.433694 0.060979 O\n0.609688 0.114705 0.086256 O\n0.107957 0.679624 0.071983 O\n0.112987 0.204298 0.168209 O\n0.865175 0.303180 0.021653 O\n0.418063 0.840367 0.010911 O\n0.361066 0.358459 0.110992 O\n0.709207 0.558504 0.035490 O\n0.729766 0.056988 0.135034 O\n0.222370 0.436199 0.160645 O\n0.215723 0.934569 0.060315 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O\n0.359353 0.359908 0.710888 O\n0.358821 0.859971 0.611004 O\n0.721138 0.055007 0.735754 O\n0.720860 0.554999 0.635783 O\n0.220293 0.429560 0.760802 O\n0.220656 0.929251 0.660937 O\n0.610460 0.110283 0.785743 O\n0.610287 0.610034 0.685788 O\n0.114649 0.178642 0.871479 O\n0.111292 0.678907 0.771816 O\n0.858533 0.305365 0.721912 O\n0.858705 0.805082 0.622023 O\n0.359364 0.859914 0.710878 O\n0.360532 0.359575 0.810711 O\n0.722698 0.054727 0.835693 O\n0.721184 0.554981 0.735751 O\n0.220337 0.929514 0.760802 O\n0.221480 0.430446 0.860437 O\n0.612590 0.110424 0.885651 O\n0.610294 0.610335 0.785756 O\n0.116020 0.200425 0.969232 O\n0.113642 0.678875 0.871604 O\n0.858145 0.305836 0.821730 O\n0.858452 0.805378 0.721909 O\n0.360412 0.859701 0.810736 O\n0.361641 0.359898 0.910795 O\n0.728655 0.057226 0.935050 O\n0.722404 0.554688 0.835725 O\n0.224322 0.436133 0.960262 O\n0.221970 0.930172 0.860483 O\n0.550111 0.107146 0.987237 O\n0.611198 0.610205 0.885642 O\n0.113818 0.679996 0.971667 O\n0.873295 0.305354 0.921115 O\n0.858300 0.805690 0.821742 O\n0.366265 0.857400 0.910230 O\n0.721651 0.552388 0.935849 O\n0.224605 0.932813 0.957222 O\n0.609552 0.609574 0.986219 O\n0.868607 0.805140 0.921206 O\n",
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"elements": [
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"Nb",
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],
"chemical_system": "Li-Nb-O",
"density": 4.234354521605624,
"density_atomic": 0.08814537068478914,
"volume": 2246.2892658090323,
"volume_molar": 6.832055629484367,
"formula_full": "Li40 Nb38 O120",
"formula_reduced": "Li20Nb19O60",
"formula_anonymous": "A19B20C60",
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"updated_at": "2021-11-28T01:36:12.770000Z",
"spacegroup": 1
},
{
"id": "mp-19122",
"created_at": "2022-09-04T14:42:56.127695Z",
"structure_string": "Ba1 Sr2 Mn2 Si4 O14\n1.0\n3.937458 7.419444 0.000000\n-3.937458 7.419444 0.000000\n0.000000 0.293189 5.227849\nBa Sr Mn Si O\n1 2 2 4 14\ndirect\n0.775517 0.224483 0.000000 Ba\n0.301388 0.106199 0.018935 Sr\n0.893801 0.698612 0.981065 Sr\n0.303854 0.696146 0.000000 Mn\n0.109629 0.890371 0.500000 Mn\n0.628919 0.022716 0.513116 Si\n0.977284 0.371081 0.486884 Si\n0.557297 0.705142 0.539063 Si\n0.294858 0.442703 0.460937 Si\n0.588880 0.866249 0.669972 O\n0.133751 0.411120 0.330028 O\n0.542155 0.584014 0.779638 O\n0.415986 0.457845 0.220362 O\n0.992745 0.375774 0.791057 O\n0.624226 0.007255 0.208943 O\n0.186016 0.934861 0.808399 O\n0.065139 0.813984 0.191601 O\n0.821213 0.985428 0.635352 O\n0.386641 0.811241 0.332056 O\n0.188759 0.613359 0.667944 O\n0.766022 0.559451 0.378134 O\n0.440549 0.233978 0.621866 O\n0.014572 0.178787 0.364648 O\n",
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"volume": 305.45013838609026,
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"formula_full": "Ba1 Sr2 Mn2 Si4 O14",
"formula_reduced": "BaSr2Mn2(Si2O7)2",
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},
{
"id": "mp-1080528",
"created_at": "2022-09-04T14:45:59.198593Z",
"structure_string": "U3 Al3 Ni1 Ru2\n1.0\n3.449880 -5.975367 0.000000\n3.449880 5.975367 0.000000\n0.000000 0.000000 3.945277\nU Al Ni Ru\n3 3 1 2\ndirect\n0.000000 0.418196 0.500000 U\n0.581804 0.581804 0.500000 U\n0.418196 0.000000 0.500000 U\n0.000000 0.765915 0.000000 Al\n0.234085 0.234085 0.000000 Al\n0.765915 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ru\n0.666667 0.333333 0.000000 Ru\n",
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],
"chemical_system": "Al-Ni-Ru-U",
"density": 10.779070624154715,
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"volume": 162.6582402677291,
"volume_molar": 10.883897985179608,
"formula_full": "U3 Al3 Ni1 Ru2",
"formula_reduced": "U3Al3NiRu2",
"formula_anonymous": "AB2C3D3",
"energy": -72.77195879,
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"updated_at": "2021-11-28T01:37:15.350000Z",
"spacegroup": 189
}
]
}