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{
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{
"id": "mp-1261461",
"created_at": "2022-09-04T14:45:39.036704Z",
"structure_string": "Li8 Si16 Ni4 O40\n1.0\n6.922586 0.000000 0.308177\n0.000000 10.099924 0.000000\n-0.257417 0.000000 14.158748\nLi Si Ni O\n8 16 4 40\ndirect\n0.158554 0.684671 0.948977 Li\n0.195877 0.400388 0.247592 Li\n0.304123 0.900388 0.252408 Li\n0.341446 0.184671 0.551023 Li\n0.658554 0.815329 0.448977 Li\n0.695877 0.099612 0.747592 Li\n0.804123 0.599612 0.752408 Li\n0.841446 0.315329 0.051023 Li\n0.006837 0.765237 0.365904 Si\n0.985987 0.044626 0.340033 Si\n0.225425 0.478047 0.670682 Si\n0.241155 0.236886 0.953958 Si\n0.258845 0.736886 0.546042 Si\n0.274575 0.978047 0.829318 Si\n0.506837 0.734763 0.865904 Si\n0.485987 0.455374 0.840033 Si\n0.514013 0.544626 0.159967 Si\n0.493163 0.265237 0.134096 Si\n0.725425 0.021953 0.170682 Si\n0.741155 0.263114 0.453958 Si\n0.758845 0.763114 0.046042 Si\n0.774575 0.521953 0.329318 Si\n0.014013 0.955374 0.659967 Si\n0.993163 0.234763 0.634096 Si\n0.050921 0.629011 0.169582 Ni\n0.449079 0.129011 0.330418 Ni\n0.550921 0.870989 0.669582 Ni\n0.949079 0.370989 0.830418 Ni\n0.075358 0.953701 0.771521 O\n0.104905 0.822276 0.611686 O\n0.029384 0.305195 0.955419 O\n0.045353 0.512854 0.740707 O\n0.106405 0.091586 0.606903 O\n0.098994 0.769679 0.260667 O\n0.182911 0.333789 0.616173 O\n0.234351 0.086391 0.912269 O\n0.173799 0.727939 0.439930 O\n0.265649 0.586391 0.587731 O\n0.317089 0.833789 0.883827 O\n0.285847 0.529144 0.151641 O\n0.214153 0.029144 0.348359 O\n0.326201 0.227939 0.060070 O\n0.393595 0.591587 0.893097 O\n0.454646 0.012854 0.759293 O\n0.470616 0.805195 0.544581 O\n0.395095 0.322276 0.888314 O\n0.424642 0.453701 0.728479 O\n0.401006 0.269679 0.239333 O\n0.598994 0.730321 0.760667 O\n0.575358 0.546299 0.271521 O\n0.604905 0.677724 0.111686 O\n0.529384 0.194805 0.455419 O\n0.545353 0.987146 0.240707 O\n0.606405 0.408413 0.106903 O\n0.673799 0.772061 0.939930 O\n0.785847 0.970856 0.651641 O\n0.714153 0.470856 0.848359 O\n0.682911 0.166211 0.116173 O\n0.734351 0.413609 0.412269 O\n0.826201 0.272061 0.560070 O\n0.765649 0.913609 0.087731 O\n0.817089 0.666211 0.383827 O\n0.901006 0.230321 0.739333 O\n0.893595 0.908413 0.393097 O\n0.954647 0.487146 0.259293 O\n0.970616 0.694805 0.044581 O\n0.895095 0.177724 0.388314 O\n0.924642 0.046299 0.228479 O\n",
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"O"
],
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"volume": 990.7467996989518,
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"formula_full": "Li8 Si16 Ni4 O40",
"formula_reduced": "Li2Si4NiO10",
"formula_anonymous": "AB2C4D10",
"energy": -514.8629406800001,
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"spacegroup": 14
},
{
"id": "mp-753921",
"created_at": "2022-09-04T14:45:39.084086Z",
"structure_string": "Sb11 S18\n1.0\n6.861754 0.000000 0.000000\n2.197613 7.413895 0.000000\n2.358864 3.255556 14.892793\nSb S\n11 18\ndirect\n0.284757 0.215543 0.922302 Sb\n0.146997 0.866799 0.196599 Sb\n0.525157 0.576364 0.609993 Sb\n0.483377 0.933583 0.386221 Sb\n0.282627 0.717681 0.920753 Sb\n0.714932 0.291247 0.067776 Sb\n0.152421 0.366221 0.193157 Sb\n0.522932 0.056068 0.608944 Sb\n0.493808 0.426830 0.393063 Sb\n0.888182 0.125351 0.801268 Sb\n0.721617 0.786250 0.064493 Sb\n0.984862 0.997464 0.002627 S\n0.140255 0.317805 0.774135 S\n0.533717 0.422069 0.876539 S\n0.198064 0.773921 0.358592 S\n0.717789 0.586930 0.460463 S\n0.977756 0.508331 0.005152 S\n0.141677 0.832671 0.772762 S\n0.286064 0.910952 0.538251 S\n0.754732 0.736316 0.656491 S\n0.442167 0.082876 0.127977 S\n0.548532 0.918155 0.887748 S\n0.200287 0.266497 0.356467 S\n0.717763 0.091477 0.459626 S\n0.866835 0.176123 0.221754 S\n0.279880 0.410738 0.537047 S\n0.799361 0.227981 0.641973 S\n0.445329 0.575169 0.126364 S\n0.871165 0.676288 0.223376 S\n",
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"elements": [
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"spacegroup": 1
},
{
"id": "mp-780146",
"created_at": "2022-09-04T14:45:38.735621Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.799558 0.000000 0.000000\n0.000000 4.784728 0.000000\n0.000000 4.601327 9.427740\nFe O F\n6 4 8\ndirect\n0.985553 0.215199 0.823294 Fe\n0.000000 0.500000 0.500000 Fe\n0.014447 0.784801 0.176706 Fe\n0.485553 0.784801 0.676706 Fe\n0.500000 0.500000 0.000000 Fe\n0.514447 0.215199 0.323294 Fe\n0.810355 0.473977 0.331436 O\n0.310355 0.526023 0.168564 O\n0.689645 0.473977 0.831436 O\n0.189645 0.526023 0.668564 O\n0.784751 0.114465 0.674933 F\n0.817889 0.818293 0.997985 F\n0.284751 0.885535 0.825067 F\n0.317889 0.181707 0.502015 F\n0.682111 0.818293 0.497985 F\n0.715249 0.114465 0.174933 F\n0.182111 0.181707 0.002015 F\n0.215249 0.885535 0.325067 F\n",
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"elements": [
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"O",
"F"
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"density": 4.226470206622849,
"density_atomic": 0.08313930881552704,
"volume": 216.50408520882883,
"volume_molar": 7.2434337569033405,
"formula_full": "Fe6 O4 F8",
"formula_reduced": "Fe3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -115.01519353,
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"updated_at": "2021-11-28T01:37:17.705000Z",
"spacegroup": 14
},
{
"id": "mp-771340",
"created_at": "2022-09-04T14:45:38.793123Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n0.000012 -0.000019 6.628282\n8.630088 5.234925 0.000003\n-8.370859 5.012112 -0.000036\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.522922 0.019796 0.020615 Li\n0.522886 0.519792 0.520660 Li\n0.022936 0.980197 0.979380 Li\n0.022875 0.480209 0.479342 Li\n0.198195 0.305573 0.126671 Li\n0.198236 0.805577 0.626692 Li\n0.698233 0.694440 0.873328 Li\n0.698226 0.194418 0.373307 Li\n0.385997 0.481365 0.960033 Li\n0.386136 0.981361 0.460030 Li\n0.885990 0.518636 0.039967 Li\n0.886168 0.018646 0.539981 Li\n0.750074 0.661821 0.378153 Mn\n0.250072 0.338187 0.621854 Mn\n0.750387 0.161553 0.878012 Mn\n0.250378 0.838444 0.122001 Mn\n0.250985 0.640338 0.311752 P\n0.251033 0.140327 0.811693 P\n0.750992 0.359660 0.688250 P\n0.751031 0.859670 0.188304 P\n0.740181 0.330967 0.202404 C\n0.740202 0.830977 0.702447 C\n0.240194 0.669035 0.797597 C\n0.240188 0.169022 0.297547 C\n0.707620 0.192415 0.167539 O\n0.707635 0.692420 0.667532 O\n0.207640 0.807588 0.832461 O\n0.207613 0.307575 0.332458 O\n0.765142 0.429642 0.346796 O\n0.765177 0.929622 0.846870 O\n0.265150 0.570359 0.653205 O\n0.265160 0.070372 0.153127 O\n0.071970 0.155810 0.923199 O\n0.071919 0.655827 0.423241 O\n0.571966 0.844193 0.076803 O\n0.571925 0.344172 0.576757 O\n0.441273 0.615488 0.388560 O\n0.441336 0.115450 0.888439 O\n0.941279 0.384511 0.611442 O\n0.941335 0.884531 0.111543 O\n0.750531 0.371766 0.094125 O\n0.750555 0.871841 0.594225 O\n0.250540 0.628236 0.905878 O\n0.250559 0.128163 0.405775 O\n0.212031 0.510086 0.146343 O\n0.212003 0.010089 0.646282 O\n0.712037 0.489918 0.853656 O\n0.712024 0.989913 0.353717 O\n0.277366 0.290430 0.804983 O\n0.277370 0.790427 0.305026 O\n0.777355 0.709567 0.195017 O\n0.777375 0.209575 0.694981 O\n",
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],
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"density": 2.6554373112283445,
"density_atomic": 0.0900958858442676,
"volume": 577.1628694553596,
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"formula_full": "Li12 Mn4 P4 C4 O28",
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"energy": -382.58520874,
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"spacegroup": 4
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{
"id": "mp-1225792",
"created_at": "2022-09-04T14:45:38.928286Z",
"structure_string": "Er5 P12 Ir19\n1.0\n6.357926 -11.012252 0.000000\n6.357926 11.012252 0.000000\n0.000000 0.000000 3.964735\nEr P Ir\n5 12 19\ndirect\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.000000 Er\n0.815158 0.815158 0.500000 Er\n0.184842 0.000000 0.500000 Er\n0.000000 0.184842 0.500000 Er\n0.688250 0.171038 0.500000 P\n0.828962 0.517212 0.500000 P\n0.482788 0.311750 0.500000 P\n0.171038 0.688250 0.500000 P\n0.517212 0.828962 0.500000 P\n0.311750 0.482788 0.500000 P\n0.641618 0.641618 0.000000 P\n0.358382 0.000000 0.000000 P\n0.000000 0.358382 0.000000 P\n0.177403 0.177403 0.000000 P\n0.822597 0.000000 0.000000 P\n0.000000 0.822597 0.000000 P\n0.806698 0.181192 0.000000 Ir\n0.818808 0.625506 0.000000 Ir\n0.374494 0.193302 0.000000 Ir\n0.181192 0.806698 0.000000 Ir\n0.625506 0.818808 0.000000 Ir\n0.193302 0.374494 0.000000 Ir\n0.461382 0.461382 0.000000 Ir\n0.538618 0.000000 0.000000 Ir\n0.000000 0.538618 0.000000 Ir\n0.283596 0.283596 0.500000 Ir\n0.716404 0.000000 0.500000 Ir\n0.000000 0.716404 0.500000 Ir\n0.866762 0.360811 0.500000 Ir\n0.639189 0.505952 0.500000 Ir\n0.494048 0.133238 0.500000 Ir\n0.360811 0.866762 0.500000 Ir\n0.505952 0.639189 0.500000 Ir\n0.133238 0.494048 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-1183191",
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"structure_string": "Al1 Cu1 Rh2\n1.0\n0.000000 2.991537 2.991537\n2.991537 0.000000 2.991537\n2.991537 2.991537 0.000000\nAl Cu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
"id": "mp-1227111",
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"structure_string": "Ca2 La2 Al6 O14\n1.0\n5.495449 -5.619059 0.000000\n5.495449 5.619059 0.000000\n0.000000 0.000000 5.195171\nCa La Al O\n2 2 6 14\ndirect\n0.659804 0.659804 0.485367 Ca\n0.340196 0.340196 0.485367 Ca\n0.834821 0.165179 0.507910 La\n0.165179 0.834821 0.507910 La\n0.853323 0.853323 0.041422 Al\n0.639709 0.360291 0.957712 Al\n0.146677 0.146677 0.041422 Al\n0.360291 0.639709 0.957712 Al\n0.500000 0.000000 0.004847 Al\n0.000000 0.500000 0.004847 Al\n0.860705 0.860705 0.704962 O\n0.642539 0.357461 0.293257 O\n0.139295 0.139295 0.704962 O\n0.357461 0.642539 0.293257 O\n0.662767 0.913221 0.197486 O\n0.838219 0.410197 0.806679 O\n0.337233 0.086779 0.197486 O\n0.161781 0.589803 0.806679 O\n0.410197 0.838219 0.806679 O\n0.086779 0.337233 0.197486 O\n0.589803 0.161781 0.806679 O\n0.913221 0.662767 0.197486 O\n0.500000 0.500000 0.809338 O\n0.000000 0.000000 0.183047 O\n",
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{
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