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{
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"results": [
{
"id": "mp-29554",
"created_at": "2022-09-04T14:41:11.775663Z",
"structure_string": "W6 Br30\n1.0\n9.636617 10.374075 0.000000\n-9.636617 10.374075 0.000000\n0.000000 0.029441 6.469183\nW Br\n6 30\ndirect\n0.440065 0.226451 0.480887 W\n0.773549 0.559935 0.519113 W\n0.559935 0.773549 0.519113 W\n0.226451 0.440065 0.480887 W\n0.106529 0.893471 0.000000 W\n0.893471 0.106529 0.000000 W\n0.526678 0.333135 0.262343 Br\n0.666865 0.473322 0.737657 Br\n0.473322 0.666865 0.737657 Br\n0.333135 0.526678 0.262343 Br\n0.572836 0.196302 0.715432 Br\n0.803698 0.427164 0.284568 Br\n0.047815 0.047815 0.779930 Br\n0.952185 0.952185 0.220070 Br\n0.861786 0.239946 0.765864 Br\n0.760054 0.138214 0.234136 Br\n0.138214 0.760054 0.234136 Br\n0.239946 0.861786 0.765864 Br\n0.000688 0.192171 0.215761 Br\n0.807829 0.999312 0.784239 Br\n0.999312 0.807829 0.784239 Br\n0.192171 0.000688 0.215761 Br\n0.285843 0.285843 0.263553 Br\n0.714157 0.714157 0.736447 Br\n0.092626 0.471020 0.249987 Br\n0.528980 0.907374 0.750013 Br\n0.907374 0.528980 0.750013 Br\n0.471020 0.092626 0.249987 Br\n0.140500 0.333008 0.700549 Br\n0.666992 0.859500 0.299451 Br\n0.859500 0.666992 0.299451 Br\n0.333008 0.140500 0.700549 Br\n0.380686 0.380686 0.697879 Br\n0.619314 0.619314 0.302121 Br\n0.196302 0.572836 0.715432 Br\n0.427164 0.803698 0.284568 Br\n",
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"formula_full": "W6 Br30",
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"spacegroup": 12
},
{
"id": "mp-631335",
"created_at": "2022-09-04T14:41:11.799811Z",
"structure_string": "Mg1 Ta1 Zn1\n1.0\n0.000000 3.076152 3.076152\n3.076152 0.000000 3.076152\n3.076152 3.076152 0.000000\nMg Ta Zn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Zn\n",
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"updated_at": "2021-11-28T01:35:13.277000Z",
"spacegroup": 216
},
{
"id": "mp-680371",
"created_at": "2022-09-04T14:40:13.444561Z",
"structure_string": "Rb4 Pu4 P8 S28\n1.0\n12.542235 0.000000 0.000000\n0.000000 9.094079 0.000000\n0.000000 0.103917 9.950489\nRb Pu P S\n4 4 8 28\ndirect\n0.195182 0.632902 0.893957 Rb\n0.804818 0.367098 0.106043 Rb\n0.304818 0.132902 0.893957 Rb\n0.695182 0.867098 0.106043 Rb\n0.640752 0.107150 0.639852 Pu\n0.140752 0.392850 0.360148 Pu\n0.359248 0.892850 0.360148 Pu\n0.859248 0.607150 0.639852 Pu\n0.464871 0.802917 0.681879 P\n0.964871 0.697083 0.318121 P\n0.103934 0.024256 0.230308 P\n0.535129 0.197083 0.318121 P\n0.396066 0.524256 0.230308 P\n0.896066 0.975744 0.769692 P\n0.603934 0.475744 0.769692 P\n0.035129 0.302917 0.681879 P\n0.943057 0.326324 0.514154 S\n0.190252 0.354224 0.642275 S\n0.309748 0.854224 0.642275 S\n0.328163 0.576320 0.410386 S\n0.171837 0.076320 0.410386 S\n0.050420 0.076673 0.744921 S\n0.559459 0.286496 0.862419 S\n0.290246 0.388692 0.140148 S\n0.527379 0.930572 0.828050 S\n0.056943 0.673676 0.485846 S\n0.940541 0.786496 0.862419 S\n0.440541 0.713504 0.137581 S\n0.556943 0.826324 0.514154 S\n0.790246 0.111308 0.859852 S\n0.550420 0.423327 0.255079 S\n0.059459 0.213504 0.137581 S\n0.809748 0.645776 0.357725 S\n0.209754 0.888692 0.140148 S\n0.671837 0.423680 0.589614 S\n0.709754 0.611308 0.859852 S\n0.828163 0.923680 0.589614 S\n0.690252 0.145776 0.357725 S\n0.027379 0.569428 0.171950 S\n0.449580 0.576673 0.744921 S\n0.472621 0.069428 0.171950 S\n0.443057 0.173676 0.485846 S\n0.949580 0.923327 0.255079 S\n0.972621 0.430572 0.828050 S\n",
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"elements": [
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"density": 3.6042946434957055,
"density_atomic": 0.03876810706706621,
"volume": 1134.95353084645,
"volume_molar": 15.533749815491644,
"formula_full": "Rb4 Pu4 P8 S28",
"formula_reduced": "RbPuP2S7",
"formula_anonymous": "ABC2D7",
"energy": -269.49424505,
"energy_per_atom": -6.124869205681819,
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},
{
"id": "mp-1185768",
"created_at": "2022-09-04T14:40:13.449391Z",
"structure_string": "Mg2 Ir1 Pt1\n1.0\n0.000000 3.137396 3.137396\n3.137396 0.000000 3.137396\n3.137396 3.137396 0.000000\nMg Ir Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pt\n",
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"elements": [
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],
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"density": 11.71949544653309,
"density_atomic": 0.06476225765313658,
"volume": 61.76436932485895,
"volume_molar": 9.298843150673168,
"formula_full": "Mg2 Ir1 Pt1",
"formula_reduced": "Mg2IrPt",
"formula_anonymous": "ABC2",
"energy": -20.44451087,
"energy_per_atom": -5.1111277175,
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"updated_at": "2021-11-28T01:34:58.014000Z",
"spacegroup": 225
},
{
"id": "mp-11722",
"created_at": "2022-09-04T14:40:13.466568Z",
"structure_string": "Pr2 Ge4\n1.0\n-2.097590 2.097590 8.129404\n2.097590 -2.097590 8.129404\n2.097590 2.097590 -8.129404\nPr Ge\n2 4\ndirect\n0.500000 0.500000 0.000000 Pr\n0.250000 0.750000 0.500000 Pr\n0.829834 0.329834 0.500000 Ge\n0.079834 0.079834 0.000000 Ge\n0.670166 0.170166 0.500000 Ge\n0.920166 0.920166 0.000000 Ge\n",
"nsites": 6,
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"density": 6.643089072657655,
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"volume": 143.07373211641345,
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"formula_full": "Pr2 Ge4",
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"formula_anonymous": "AB2",
"energy": -31.76687193,
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"updated_at": "2021-11-28T01:34:58.114000Z",
"spacegroup": 141
},
{
"id": "mp-1193291",
"created_at": "2022-09-04T14:40:13.474646Z",
"structure_string": "Tb6 Zn23\n1.0\n0.000000 6.381845 6.381845\n6.381845 0.000000 6.381845\n6.381845 6.381845 0.000000\nTb Zn\n6 23\ndirect\n0.708606 0.708606 0.291394 Tb\n0.291394 0.708606 0.291394 Tb\n0.708606 0.291394 0.291394 Tb\n0.291394 0.291394 0.708606 Tb\n0.708606 0.291394 0.708606 Tb\n0.291394 0.708606 0.708606 Tb\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.876938 0.876938 0.369185 Zn\n0.876938 0.369185 0.876938 Zn\n0.369185 0.876938 0.876938 Zn\n0.876938 0.876938 0.876938 Zn\n0.123062 0.123062 0.630815 Zn\n0.123062 0.630815 0.123062 Zn\n0.630815 0.123062 0.123062 Zn\n0.123062 0.123062 0.123062 Zn\n0.671624 0.671624 0.985127 Zn\n0.671624 0.985127 0.671624 Zn\n0.985127 0.671624 0.671624 Zn\n0.671624 0.671624 0.671624 Zn\n0.328376 0.328376 0.014873 Zn\n0.328376 0.014873 0.328376 Zn\n0.014873 0.328376 0.328376 Zn\n0.328376 0.328376 0.328376 Zn\n",
"nsites": 29,
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],
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"density": 7.851542716962934,
"density_atomic": 0.055786516862313375,
"volume": 519.8388720266379,
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"formula_full": "Tb6 Zn23",
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"formula_anonymous": "A6B23",
"energy": -65.99709156,
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"updated_at": "2021-11-28T01:34:51.388000Z",
"spacegroup": 225
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{
"id": "mp-28118",
"created_at": "2022-09-04T14:40:13.477187Z",
"structure_string": "Al2 Sb2 I12\n1.0\n6.996037 8.467905 0.000000\n-6.996037 8.467905 0.000000\n0.000000 3.580126 7.241982\nAl Sb I\n2 2 12\ndirect\n0.196461 0.196461 0.651371 Al\n0.803539 0.803539 0.348629 Al\n0.809592 0.190408 0.000000 Sb\n0.190408 0.809592 0.000000 Sb\n0.214647 0.577064 0.925410 I\n0.422936 0.785353 0.074590 I\n0.785353 0.422936 0.074590 I\n0.577064 0.214647 0.925410 I\n0.024687 0.722368 0.421934 I\n0.277632 0.975313 0.578066 I\n0.975313 0.277632 0.578066 I\n0.722368 0.024687 0.421934 I\n0.858012 0.858012 0.995263 I\n0.141988 0.141988 0.004737 I\n0.640021 0.640021 0.533143 I\n0.359979 0.359979 0.466857 I\n",
"nsites": 16,
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"density": 3.5227783216224737,
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"volume": 858.0557609099919,
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"formula_full": "Al2 Sb2 I12",
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{
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{
"id": "mp-865303",
"created_at": "2022-09-04T14:40:13.659959Z",
"structure_string": "Tm2 Co1 Os1\n1.0\n0.000000 3.339302 3.339302\n3.339302 0.000000 3.339302\n3.339302 3.339302 0.000000\nTm Co Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Os\n",
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"updated_at": "2021-11-28T01:34:50.789000Z",
"spacegroup": 225
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{
"id": "mp-8125",
"created_at": "2022-09-04T14:40:13.677337Z",
"structure_string": "Lu2 Cu2 Si2\n1.0\n2.053883 -3.557429 0.000000\n2.053883 3.557429 0.000000\n0.000000 0.000000 7.217266\nLu Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 6,
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{
"id": "mp-26515",
"created_at": "2022-09-04T14:40:13.680858Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n-6.531046 0.000000 0.000000\n2.633726 8.834374 0.000000\n-0.406699 -4.268321 -9.480995\nLi Co P O\n8 4 8 28\ndirect\n0.354137 0.926016 0.379105 Li\n0.047500 0.205825 0.511876 Li\n0.166640 0.484925 0.035330 Li\n0.592058 0.509508 0.970412 Li\n0.172622 0.112507 0.132768 Li\n0.640879 0.074616 0.620619 Li\n0.935454 0.826781 0.503086 Li\n0.870343 0.892471 0.894226 Li\n0.625896 0.488887 0.251204 Co\n0.363488 0.503740 0.739184 Co\n0.286861 0.894651 0.778874 Co\n0.719624 0.097633 0.216447 Co\n0.874130 0.545020 0.697811 P\n0.312831 0.802007 0.052465 P\n0.561555 0.290788 0.461917 P\n0.080429 0.180193 0.794222 P\n0.693945 0.189211 0.945905 P\n0.923993 0.808476 0.199566 P\n0.433206 0.705041 0.532067 P\n0.114621 0.442175 0.298068 P\n0.693260 0.528574 0.794546 O\n0.613419 0.332397 0.039564 O\n0.284019 0.322266 0.819006 O\n0.024061 0.263006 0.287263 O\n0.448920 0.910091 0.193480 O\n0.084767 0.709240 0.096320 O\n0.962103 0.091510 0.645442 O\n0.738312 0.080362 0.013939 O\n0.907313 0.932031 0.138611 O\n0.974895 0.727333 0.721331 O\n0.237845 0.541018 0.454978 O\n0.544312 0.275221 0.307735 O\n0.360586 0.310005 0.537921 O\n0.561614 0.082207 0.803468 O\n0.106470 0.056793 0.851649 O\n0.384454 0.652038 0.958782 O\n0.927377 0.280030 0.905071 O\n0.755093 0.456764 0.538198 O\n0.369266 0.856899 0.538524 O\n0.287325 0.451548 0.193610 O\n0.715463 0.670729 0.173578 O\n0.950321 0.526104 0.291072 O\n0.632715 0.685348 0.454277 O\n0.035858 0.897237 0.349507 O\n0.446734 0.713847 0.684142 O\n0.268719 0.908859 0.983017 O\n0.034245 0.451802 0.694224 O\n0.629177 0.142075 0.460353 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 2.9961862223913656,
"density_atomic": 0.08774629668116414,
"volume": 547.0316334193943,
"volume_molar": 6.863128117967317,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -345.30242844,
"energy_per_atom": -7.193800592500001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -319.51442844,
"band_gap": 2.8447000000000005,
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"updated_at": "2021-11-28T01:34:53.620000Z",
"spacegroup": 1
},
{
"id": "mp-677138",
"created_at": "2022-09-04T14:40:13.467979Z",
"structure_string": "Rb8 P8 H8 O24 F8\n1.0\n8.370698 0.000000 0.000000\n0.000000 7.459407 0.000000\n0.000000 2.297969 14.642693\nRb P H O F\n8 8 8 24 8\ndirect\n0.618136 0.588829 0.910302 Rb\n0.118136 0.411171 0.089698 Rb\n0.875791 0.847076 0.160794 Rb\n0.362427 0.677796 0.340572 Rb\n0.635252 0.074645 0.410571 Rb\n0.135252 0.925355 0.589429 Rb\n0.862427 0.322204 0.659428 Rb\n0.375791 0.152924 0.839206 Rb\n0.854979 0.120638 0.914381 P\n0.354979 0.879362 0.085619 P\n0.657623 0.345219 0.162052 P\n0.155853 0.167423 0.343228 P\n0.844371 0.584974 0.407779 P\n0.344371 0.415026 0.592221 P\n0.655853 0.832577 0.656772 P\n0.157623 0.654781 0.837948 P\n0.961113 0.734338 0.919376 H\n0.546631 0.994762 0.170729 H\n0.461113 0.265662 0.080624 H\n0.050589 0.507456 0.324906 H\n0.947492 0.245764 0.424487 H\n0.550589 0.492544 0.675094 H\n0.447492 0.754236 0.575513 H\n0.046631 0.005238 0.829271 H\n0.018203 0.621389 0.913993 O\n0.295519 0.533563 0.867536 O\n0.932375 0.153213 0.001057 O\n0.432375 0.846787 0.998943 O\n0.477038 0.884086 0.168295 O\n0.208264 0.779142 0.122308 O\n0.795519 0.466437 0.132464 O\n0.518203 0.378611 0.086007 O\n0.674263 0.144034 0.194482 O\n0.172472 0.367737 0.306528 O\n0.701337 0.699253 0.378725 O\n0.981913 0.619518 0.333425 O\n0.016491 0.133110 0.416342 O\n0.298766 0.054154 0.374074 O\n0.826796 0.383757 0.443066 O\n0.326796 0.616243 0.556934 O\n0.481913 0.380482 0.666575 O\n0.201337 0.300747 0.621275 O\n0.798766 0.945846 0.625926 O\n0.516491 0.866890 0.583658 O\n0.672472 0.632263 0.693472 O\n0.174263 0.855966 0.805518 O\n0.708264 0.220858 0.877692 O\n0.977038 0.115914 0.831705 O\n0.808841 0.899654 0.934101 F\n0.308841 0.100346 0.065899 F\n0.573988 0.424896 0.245271 F\n0.080006 0.081293 0.258859 F\n0.923471 0.667536 0.492004 F\n0.423471 0.332464 0.507996 F\n0.580006 0.918707 0.741141 F\n0.073988 0.575104 0.754729 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-P-Rb",
"density": 2.679918822840995,
"density_atomic": 0.061249294774859,
"volume": 914.2962413827877,
"volume_molar": 9.83217975347515,
"formula_full": "Rb8 P8 H8 O24 F8",
"formula_reduced": "RbPHO3F",
"formula_anonymous": "ABCDE3",
"energy": -350.64222518,
"energy_per_atom": -6.261468306785715,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -330.45822518,
"band_gap": 4.7535,
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"is_magnetic": false,
"total_magnetization": 0.0029091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.654000Z",
"spacegroup": 4
}
]
}