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{
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{
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"structure_string": "K1 Ca1 Sm1 W1 O6\n1.0\n-0.000000 -4.230514 -4.230514\n4.230514 -0.000000 -4.230514\n4.230514 -4.230514 0.000000\nK Ca Sm W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Sm\n0.500000 0.500000 0.500000 W\n0.730338 0.269662 0.269662 O\n0.269662 0.730338 0.730338 O\n0.730338 0.269662 0.730338 O\n0.269662 0.730338 0.269662 O\n0.730338 0.730338 0.269662 O\n0.269662 0.269662 0.730338 O\n",
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{
"id": "mp-1218427",
"created_at": "2022-09-04T14:47:46.499028Z",
"structure_string": "Sr4 Ca1 Cl10\n1.0\n-2.473682 3.499492 12.352224\n2.473682 -3.499492 12.352224\n2.473682 3.499492 -12.352224\nSr Ca Cl\n4 1 10\ndirect\n0.598896 0.598896 0.000000 Sr\n0.199392 0.199392 0.000000 Sr\n0.800608 0.800608 0.000000 Sr\n0.401104 0.401104 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.148239 0.902365 0.245873 Cl\n0.949263 0.699790 0.249473 Cl\n0.549683 0.300210 0.249473 Cl\n0.758958 0.500000 0.258958 Cl\n0.343508 0.097635 0.245873 Cl\n0.656492 0.902365 0.754127 Cl\n0.450317 0.699790 0.750527 Cl\n0.050737 0.300210 0.750527 Cl\n0.241042 0.500000 0.741042 Cl\n0.851761 0.097635 0.754127 Cl\n",
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"density": 2.8926949833678237,
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"volume": 427.71454963924106,
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"formula_full": "Sr4 Ca1 Cl10",
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{
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"structure_string": "Fe16 H20 O34\n1.0\n6.130810 0.000000 0.000000\n-0.477244 10.506423 0.000000\n-0.149495 -0.184016 11.037828\nFe H O\n16 20 34\ndirect\n0.014715 0.675211 0.080899 Fe\n0.027858 0.858101 0.625042 Fe\n0.285926 0.177851 0.581812 Fe\n0.237029 0.272804 0.075917 Fe\n0.997677 0.304425 0.795862 Fe\n0.993905 0.120540 0.251947 Fe\n0.264893 0.830122 0.333068 Fe\n0.270151 0.662452 0.795227 Fe\n0.500627 0.682281 0.081157 Fe\n0.533825 0.856434 0.625600 Fe\n0.779927 0.182150 0.533710 Fe\n0.699145 0.127147 0.960156 Fe\n0.480332 0.325041 0.803927 Fe\n0.510696 0.131414 0.259409 Fe\n0.764760 0.832672 0.339752 Fe\n0.769004 0.660037 0.794831 Fe\n0.011532 0.621667 0.298818 H\n0.018761 0.621814 0.582185 H\n0.237084 0.468145 0.909194 H\n0.252016 0.278600 0.368301 H\n0.051274 0.392235 0.554325 H\n0.030636 0.017124 0.472977 H\n0.912818 0.348696 0.218478 H\n0.248636 0.485534 0.162748 H\n0.348410 0.914086 0.833570 H\n0.521061 0.617814 0.303118 H\n0.518087 0.613548 0.585319 H\n0.768912 0.451637 0.906294 H\n0.638468 0.236073 0.684983 H\n0.515737 0.011286 0.472317 H\n0.786237 0.878931 0.076487 H\n0.702541 0.476250 0.140043 H\n0.846892 0.920000 0.847263 H\n0.369114 0.000062 0.010058 H\n0.052891 0.003460 0.925726 H\n0.601201 0.307106 0.128916 H\n0.008113 0.700001 0.345953 O\n0.019965 0.954190 0.330137 O\n0.021526 0.652333 0.666180 O\n0.021807 0.671283 0.906904 O\n0.245539 0.199416 0.755898 O\n0.245357 0.457783 0.819943 O\n0.249057 0.105124 0.146346 O\n0.279853 0.192055 0.394369 O\n0.021997 0.311713 0.594065 O\n0.022504 0.051361 0.560361 O\n0.062719 0.322305 0.223919 O\n0.985432 0.269444 0.965016 O\n0.261398 0.777838 0.141467 O\n0.249303 0.533276 0.086776 O\n0.293635 0.855921 0.758856 O\n0.273254 0.832501 0.519525 O\n0.512688 0.701399 0.340619 O\n0.517839 0.955316 0.330805 O\n0.516157 0.651726 0.666408 O\n0.519520 0.671010 0.907041 O\n0.732468 0.192807 0.771423 O\n0.755015 0.454375 0.817612 O\n0.742829 0.106882 0.137303 O\n0.771518 0.184669 0.368537 O\n0.549425 0.295808 0.606529 O\n0.530229 0.046244 0.559144 O\n0.496834 0.278014 0.967842 O\n0.770497 0.799545 0.123185 O\n0.744106 0.566055 0.128267 O\n0.788511 0.847634 0.751366 O\n0.774854 0.829576 0.517267 O\n0.451687 0.999558 0.934227 O\n0.897040 0.979771 0.927863 O\n0.503889 0.323342 0.197397 O\n",
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"formula_full": "Fe16 H20 O34",
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{
"id": "mp-975634",
"created_at": "2022-09-04T14:47:46.553333Z",
"structure_string": "Pr4 Ge10 Rh6\n1.0\n-3.046511 5.097253 6.094048\n3.046511 -5.097253 6.094048\n3.046511 5.097253 -6.094048\nPr Ge Rh\n4 10 6\ndirect\n0.864890 0.633306 0.231584 Pr\n0.135110 0.366694 0.768416 Pr\n0.598278 0.866694 0.731584 Pr\n0.401722 0.133306 0.268416 Pr\n0.500000 0.750000 0.250000 Ge\n0.500000 0.250000 0.750000 Ge\n0.221757 0.971757 0.750000 Ge\n0.778243 0.528243 0.750000 Ge\n0.778243 0.028243 0.250000 Ge\n0.221757 0.471757 0.250000 Ge\n0.061631 0.900610 0.161022 Ge\n0.938369 0.099390 0.838978 Ge\n0.260412 0.599390 0.661022 Ge\n0.739588 0.400610 0.338978 Ge\n0.254025 0.859221 0.394804 Rh\n0.745975 0.140779 0.605196 Rh\n0.535584 0.640779 0.894804 Rh\n0.464416 0.359221 0.105196 Rh\n0.000000 0.750000 0.750000 Rh\n0.000000 0.250000 0.250000 Rh\n",
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{
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"structure_string": "Mg2 Cr3 W1 S8\n1.0\n6.319646 0.022513 3.685290\n2.127711 5.949965 3.685394\n0.032006 0.022762 7.315148\nMg Cr W S\n2 3 1 8\ndirect\n0.874155 0.874162 0.874132 Mg\n0.125887 0.125892 0.125835 Mg\n0.499784 0.500037 0.999993 Cr\n0.000083 0.499875 0.500057 Cr\n0.499852 0.999732 0.500133 Cr\n0.500031 0.500051 0.499971 W\n0.736589 0.736612 0.736571 S\n0.260292 0.260313 0.711669 S\n0.260301 0.711707 0.260244 S\n0.711705 0.260305 0.260239 S\n0.739744 0.288351 0.739708 S\n0.288359 0.739742 0.739729 S\n0.263450 0.263450 0.263413 S\n0.739774 0.739766 0.288307 S\n",
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{
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{
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"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.800519 -0.000111 -0.001148\n-2.901183 1.722154 -4.846402\n-0.000284 -10.226497 0.036895\nLi Co Ni O\n8 6 2 16\ndirect\n0.749753 0.500363 0.750324 Li\n0.250262 0.499612 0.249674 Li\n0.000009 0.500009 0.500040 Li\n0.499989 0.499968 0.999964 Li\n0.251490 0.497011 0.743639 Li\n0.748538 0.502926 0.256349 Li\n0.000020 0.500025 0.999968 Li\n0.499982 0.499999 0.500036 Li\n0.249043 0.002132 0.249899 Co\n0.750915 0.997844 0.750122 Co\n0.000011 0.000005 0.500008 Co\n0.500033 0.000011 0.000007 Co\n0.251226 0.997724 0.750044 Co\n0.748778 0.002292 0.249911 Co\n0.000040 0.000072 0.000049 Ni\n0.499903 0.000002 0.499987 Ni\n0.880117 0.240050 0.371791 O\n0.387311 0.225389 0.880196 O\n0.612547 0.774523 0.119823 O\n0.119940 0.759838 0.628198 O\n0.842627 0.778269 0.883835 O\n0.355795 0.768832 0.377125 O\n0.124049 0.231251 0.622699 O\n0.620835 0.221764 0.116176 O\n0.889624 0.220614 0.864471 O\n0.386724 0.226600 0.362260 O\n0.613352 0.773377 0.637723 O\n0.110195 0.779627 0.135457 O\n0.379165 0.778265 0.883850 O\n0.875926 0.768660 0.377268 O\n0.644316 0.231089 0.622850 O\n0.157499 0.221863 0.116257 O\n",
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{
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"structure_string": "Na2 Ce1 Fe1 O6\n1.0\n-0.000000 -4.055974 -4.055974\n4.055974 0.000000 -4.055974\n4.055974 -4.055974 -0.000000\nNa Ce Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.730542 0.269458 0.269458 O\n0.269458 0.730542 0.730542 O\n0.730542 0.269458 0.730542 O\n0.269458 0.730542 0.269458 O\n0.730542 0.730542 0.269458 O\n0.269458 0.269458 0.730542 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ce",
"Fe",
"O"
],
"chemical_system": "Ce-Fe-Na-O",
"density": 4.205031757607688,
"density_atomic": 0.07493496645037158,
"volume": 133.4490488712351,
"volume_molar": 8.036489565906969,
"formula_full": "Na2 Ce1 Fe1 O6",
"formula_reduced": "Na2CeFeO6",
"formula_anonymous": "ABC2D6",
"energy": -66.68287929,
"energy_per_atom": -6.668287929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.30487929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.094000Z",
"spacegroup": 225
},
{
"id": "mp-1106270",
"created_at": "2022-09-04T14:47:46.422981Z",
"structure_string": "Ba1 Pd1 I4 O12\n1.0\n6.001932 0.002643 -0.461386\n-3.083400 6.559677 -1.987426\n-0.026447 -0.030839 8.180806\nBa Pd I O\n1 1 4 12\ndirect\n0.025477 0.743793 0.754362 Ba\n0.256013 0.741590 0.226100 Pd\n0.330732 0.384662 0.924724 I\n0.332403 0.441996 0.443458 I\n0.635242 0.088115 0.601279 I\n0.712038 0.047064 0.093123 I\n0.142796 0.533690 0.986715 O\n0.449732 0.389708 0.138227 O\n0.058236 0.138647 0.845250 O\n0.116651 0.528971 0.344701 O\n0.200603 0.450261 0.639201 O\n0.609595 0.683086 0.526517 O\n0.322504 0.954505 0.456757 O\n0.657394 0.344681 0.632380 O\n0.506557 0.050709 0.792911 O\n0.375504 0.953016 0.102865 O\n0.841978 0.085940 0.316190 O\n0.720665 0.806237 0.979289 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Pd",
"I",
"O"
],
"chemical_system": "Ba-I-O-Pd",
"density": 4.870003424938772,
"density_atomic": 0.05595981690236222,
"volume": 321.65937982617254,
"volume_molar": 10.761544789375085,
"formula_full": "Ba1 Pd1 I4 O12",
"formula_reduced": "BaPd(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -93.46027034,
"energy_per_atom": -5.192237241111111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.21627034,
"band_gap": 1.9058,
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"is_magnetic": false,
"total_magnetization": 0.0011044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.927000Z",
"spacegroup": 1
},
{
"id": "mp-756746",
"created_at": "2022-09-04T14:47:46.428930Z",
"structure_string": "Rb8 Pb2 O8\n1.0\n7.005518 0.000000 0.000000\n2.774746 6.437202 0.000000\n3.296562 0.705173 9.850822\nRb Pb O\n8 2 8\ndirect\n0.239308 0.761970 0.969130 Rb\n0.491541 0.724317 0.558519 Rb\n0.592640 0.739692 0.164305 Rb\n0.034125 0.783275 0.379992 Rb\n0.965875 0.216725 0.620008 Rb\n0.407360 0.260308 0.835695 Rb\n0.508459 0.275683 0.441481 Rb\n0.760692 0.238030 0.030870 Rb\n0.844212 0.725118 0.754037 Pb\n0.155788 0.274882 0.245963 Pb\n0.840520 0.878856 0.911194 O\n0.692337 0.970710 0.623210 O\n0.658223 0.530857 0.813282 O\n0.841108 0.457300 0.355212 O\n0.158892 0.542700 0.644788 O\n0.341777 0.469143 0.186718 O\n0.307663 0.029290 0.376790 O\n0.159480 0.121144 0.088806 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "O-Pb-Rb",
"density": 4.583301694057096,
"density_atomic": 0.040519366115233775,
"volume": 444.23202349240773,
"volume_molar": 14.86237653094948,
"formula_full": "Rb8 Pb2 O8",
"formula_reduced": "Rb4PbO4",
"formula_anonymous": "AB4C4",
"energy": -82.34470257999999,
"energy_per_atom": -4.574705698888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.84870258,
"band_gap": 1.5927000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.660000Z",
"spacegroup": 2
}
]
}