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{
"id": "mp-1233188",
"created_at": "2022-09-04T14:41:23.563212Z",
"structure_string": "K4 Mg1 V6 O16\n1.0\n5.395371 0.060898 -0.039452\n0.097752 9.111852 0.280388\n-0.063856 0.281902 9.146229\nK Mg V O\n4 1 6 16\ndirect\n0.159985 0.698103 0.147387 K\n0.150946 0.751936 0.587088 K\n0.184410 0.154447 0.293403 K\n0.201909 0.358449 0.818205 K\n0.148212 0.960715 0.844982 Mg\n0.627418 0.869710 0.366422 V\n0.681911 0.389179 0.139569 V\n0.631343 0.109973 0.648439 V\n0.619185 0.656935 0.855769 V\n0.627000 0.027245 0.015377 V\n0.662050 0.489804 0.510950 V\n0.967696 0.492085 0.531568 O\n0.957628 0.996812 0.014337 O\n0.544926 0.529885 0.009071 O\n0.505397 0.987057 0.501639 O\n0.921338 0.702176 0.854051 O\n0.935370 0.044131 0.680781 O\n0.935416 0.882933 0.356725 O\n0.990541 0.394301 0.124304 O\n0.534768 0.571543 0.696606 O\n0.588996 0.420136 0.316260 O\n0.569681 0.220273 0.095096 O\n0.495244 0.921397 0.192801 O\n0.453256 0.091472 0.825086 O\n0.431385 0.809048 0.880736 O\n0.563008 0.297215 0.589824 O\n0.549628 0.687323 0.417810 O\n",
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{
"id": "mp-766448",
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"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.869816 0.000000 0.000000\n0.000000 5.324851 0.000000\n0.000000 0.000000 19.138701\nNa Sn P H O F\n4 4 4 4 16 4\ndirect\n0.230365 0.750000 0.009179 Na\n0.269635 0.250000 0.509179 Na\n0.730365 0.750000 0.490821 Na\n0.769635 0.250000 0.990821 Na\n0.227235 0.250000 0.138164 Sn\n0.272765 0.750000 0.638164 Sn\n0.727235 0.250000 0.361836 Sn\n0.772765 0.750000 0.861836 Sn\n0.207381 0.250000 0.872426 P\n0.292619 0.750000 0.372426 P\n0.707381 0.250000 0.627574 P\n0.792619 0.750000 0.127574 P\n0.077546 0.750000 0.221429 H\n0.422454 0.250000 0.721429 H\n0.577546 0.750000 0.278571 H\n0.922454 0.250000 0.778571 H\n0.017722 0.250000 0.625417 O\n0.078116 0.012609 0.906157 O\n0.078116 0.487391 0.906157 O\n0.120653 0.250000 0.789920 O\n0.379347 0.750000 0.289920 O\n0.421884 0.512609 0.406157 O\n0.421884 0.987391 0.406157 O\n0.482278 0.750000 0.125417 O\n0.517722 0.250000 0.874583 O\n0.578116 0.012609 0.593843 O\n0.578116 0.487391 0.593843 O\n0.620653 0.250000 0.710080 O\n0.879347 0.750000 0.210080 O\n0.921884 0.512609 0.093843 O\n0.921884 0.987391 0.093843 O\n0.982278 0.750000 0.374583 O\n0.150543 0.750000 0.534985 F\n0.349457 0.250000 0.034985 F\n0.650543 0.750000 0.965015 F\n0.849457 0.250000 0.465015 F\n",
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"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
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"spacegroup": 62
},
{
"id": "mp-989520",
"created_at": "2022-09-04T14:41:24.311190Z",
"structure_string": "Rb2 Na1 Bi1 Cl6\n1.0\n0.000000 5.476023 5.476023\n5.476023 0.000000 5.476023\n5.476023 5.476023 0.000000\nRb Na Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.752236 0.247764 0.247764 Cl\n0.247764 0.247764 0.752236 Cl\n0.247764 0.752236 0.752236 Cl\n0.247764 0.752236 0.247764 Cl\n0.752236 0.247764 0.752236 Cl\n0.752236 0.752236 0.247764 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Na1 Bi1 Cl6",
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"spacegroup": 225
},
{
"id": "mp-759176",
"created_at": "2022-09-04T14:41:23.950783Z",
"structure_string": "Mn6 O2 F12\n1.0\n6.621805 0.221736 -0.111601\n-0.715606 5.901735 0.101376\n2.928922 -2.074611 7.240883\nMn O F\n6 2 12\ndirect\n0.281170 0.354857 0.065686 Mn\n0.146070 0.929536 0.781437 Mn\n0.431723 0.779849 0.351637 Mn\n0.568277 0.220151 0.648363 Mn\n0.853930 0.070464 0.218563 Mn\n0.718830 0.645143 0.934314 Mn\n0.610601 0.900902 0.151284 O\n0.389399 0.099098 0.848716 O\n0.012677 0.769577 0.995158 F\n0.190279 0.652247 0.253785 F\n0.137868 0.167554 0.245355 F\n0.305032 0.659934 0.563846 F\n0.305137 0.094848 0.558636 F\n0.567763 0.457761 0.128003 F\n0.432237 0.542239 0.871997 F\n0.694863 0.905152 0.441364 F\n0.694968 0.340066 0.436154 F\n0.862132 0.832446 0.754645 F\n0.809721 0.347753 0.746215 F\n0.987323 0.230423 0.004842 F\n",
"nsites": 20,
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"elements": [
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"density": 3.4072802958744393,
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"volume": 287.34558969509374,
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"formula_full": "Mn6 O2 F12",
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{
"id": "mp-1209932",
"created_at": "2022-09-04T14:41:24.313763Z",
"structure_string": "Nd6 Si12 N22\n1.0\n10.136024 0.000000 0.000000\n0.000000 10.136024 0.000000\n0.000000 0.000000 4.892619\nNd Si N\n6 12 22\ndirect\n0.182585 0.682585 0.003933 Nd\n0.817415 0.317415 0.003933 Nd\n0.682585 0.817415 0.003933 Nd\n0.317415 0.182585 0.003933 Nd\n0.000000 0.000000 0.984947 Nd\n0.500000 0.500000 0.984947 Nd\n0.617267 0.117267 0.041580 Si\n0.382733 0.882733 0.041580 Si\n0.117267 0.382733 0.041580 Si\n0.882733 0.617267 0.041580 Si\n0.078866 0.209019 0.531943 Si\n0.921134 0.790981 0.531943 Si\n0.209019 0.921134 0.531943 Si\n0.421134 0.709019 0.531943 Si\n0.790981 0.078866 0.531943 Si\n0.578866 0.290981 0.531943 Si\n0.290981 0.421134 0.531943 Si\n0.709019 0.578866 0.531943 Si\n0.179605 0.079933 0.644761 N\n0.820395 0.920067 0.644761 N\n0.079933 0.820395 0.644761 N\n0.320395 0.579933 0.644761 N\n0.920067 0.179605 0.644761 N\n0.679605 0.420067 0.644761 N\n0.420067 0.320395 0.644761 N\n0.579933 0.679605 0.644761 N\n0.000000 0.500000 0.069604 N\n0.500000 0.000000 0.069604 N\n0.075624 0.229383 0.178406 N\n0.924376 0.770617 0.178406 N\n0.229383 0.924376 0.178406 N\n0.424376 0.729383 0.178406 N\n0.770617 0.075624 0.178406 N\n0.575624 0.270617 0.178406 N\n0.270617 0.424376 0.178406 N\n0.729383 0.575624 0.178406 N\n0.653270 0.153270 0.695992 N\n0.346730 0.846730 0.695992 N\n0.153270 0.346730 0.695992 N\n0.846730 0.653270 0.695992 N\n",
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"density": 4.990329503021864,
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"volume": 502.662697959979,
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"formula_full": "Nd6 Si12 N22",
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"energy": -336.68486873,
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{
"id": "mp-1182403",
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"structure_string": "Ca2 Mo2 O8\n1.0\n5.263093 0.449375 -0.679759\n-1.177677 5.049360 -2.388095\n1.719746 -0.419877 6.271186\nCa Mo O\n2 2 8\ndirect\n0.252360 0.131576 0.717456 Ca\n0.747640 0.868424 0.282544 Ca\n0.728459 0.587440 0.660874 Mo\n0.271541 0.412560 0.339126 Mo\n0.372033 0.547810 0.071744 O\n0.496721 0.739410 0.524391 O\n0.003588 0.285903 0.522355 O\n0.629304 0.942166 0.976785 O\n0.370696 0.057834 0.023215 O\n0.996412 0.714098 0.477645 O\n0.503279 0.260590 0.475609 O\n0.627967 0.452190 0.928256 O\n",
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"formula_full": "Ca2 Mo2 O8",
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{
"id": "mp-1234470",
"created_at": "2022-09-04T14:41:24.322107Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.323813 0.467587 -4.861120\n-1.445958 8.212677 -4.853865\n-0.545402 -0.683020 11.824549\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.018651 0.992009 0.009427 Rb\n0.492185 0.518459 0.009985 Rb\n0.488684 0.677902 0.721562 Ba\n0.177707 0.988252 0.721680 Ba\n0.841101 0.017140 0.256586 Ba\n0.981156 0.481735 0.702091 Ba\n0.516403 0.339354 0.256723 Ba\n0.690776 0.190945 0.761017 Ba\n0.992240 0.492064 0.307042 Ba\n0.290326 0.790269 0.358002 Ba\n0.551018 0.048460 0.364156 Ca\n0.880427 0.611646 0.997697 Sb\n0.644323 0.144753 0.993947 Sb\n0.111872 0.380603 0.997627 Sb\n0.365801 0.865025 0.994896 Sb\n0.276499 0.233634 0.486945 Sb\n0.733922 0.774905 0.488702 Sb\n0.737764 0.236132 0.440075 O\n0.237715 0.738142 0.519338 O\n",
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{
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"structure_string": "Ce2 I6 O18\n1.0\n6.077209 0.000000 0.000000\n0.000000 6.313758 0.000000\n0.000000 0.000000 11.867476\nCe I O\n2 6 18\ndirect\n0.750000 0.270394 0.250000 Ce\n0.250000 0.729606 0.750000 Ce\n0.750000 0.218318 0.750000 I\n0.250000 0.781682 0.250000 I\n0.750000 0.722213 0.989493 I\n0.750000 0.722213 0.510507 I\n0.250000 0.277787 0.010507 I\n0.250000 0.277787 0.489493 I\n0.750000 0.566302 0.250000 O\n0.250000 0.433698 0.750000 O\n0.488226 0.957754 0.250000 O\n0.011774 0.957754 0.250000 O\n0.511774 0.042246 0.750000 O\n0.988226 0.042246 0.750000 O\n0.750000 0.008967 0.986616 O\n0.750000 0.008967 0.513384 O\n0.250000 0.991033 0.013384 O\n0.250000 0.991033 0.486616 O\n0.476528 0.357777 0.105101 O\n0.023472 0.357777 0.105101 O\n0.476528 0.357777 0.394899 O\n0.023472 0.357777 0.394899 O\n0.523472 0.642223 0.894899 O\n0.976528 0.642223 0.894899 O\n0.523472 0.642223 0.605101 O\n0.976528 0.642223 0.605101 O\n",
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{
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"structure_string": "K2 Tl1 Sb1 F6\n1.0\n0.000000 4.834297 4.834297\n4.834297 0.000000 4.834297\n4.834297 4.834297 0.000000\nK Tl Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n0.772909 0.227091 0.227091 F\n0.227091 0.227091 0.772909 F\n0.227091 0.772909 0.772909 F\n0.227091 0.772909 0.227091 F\n0.772909 0.227091 0.772909 F\n0.772909 0.772909 0.227091 F\n",
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{
"id": "mp-1246897",
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"structure_string": "Lu1 Mg2 Mn3 S8\n1.0\n6.419165 0.018074 3.734195\n2.156313 6.048356 3.734969\n0.024520 0.018288 7.425919\nLu Mg Mn S\n1 2 3 8\ndirect\n0.500004 0.500032 0.499988 Lu\n0.874977 0.875053 0.874863 Mg\n0.124998 0.124933 0.125087 Mg\n0.500042 0.500004 0.000009 Mn\n-0.000000 0.499984 0.500031 Mn\n0.500005 0.000010 0.500013 Mn\n0.739355 0.739330 0.739450 S\n0.248708 0.248599 0.719429 S\n0.248581 0.719553 0.248660 S\n0.719467 0.248592 0.248733 S\n0.751394 0.280443 0.751327 S\n0.280535 0.751398 0.751272 S\n0.260638 0.260648 0.260563 S\n0.751300 0.751415 0.280577 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"S"
],
"chemical_system": "Lu-Mg-Mn-S",
"density": 3.7290014358759254,
"density_atomic": 0.048749662491695725,
"volume": 287.18147540785196,
"volume_molar": 12.353194775504022,
"formula_full": "Lu1 Mg2 Mn3 S8",
"formula_reduced": "LuMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -86.4199421,
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"updated_at": "2021-11-28T01:35:16.175000Z",
"spacegroup": 166
},
{
"id": "mp-1178000",
"created_at": "2022-09-04T14:41:23.997260Z",
"structure_string": "Li8 Ti4 Cr12 O32\n1.0\n5.926438 -5.980026 0.000000\n5.926438 5.980026 0.000000\n0.000000 0.000000 8.383423\nLi Ti Cr O\n8 4 12 32\ndirect\n0.753364 0.501523 0.619784 Li\n0.498477 0.246636 0.880216 Li\n0.004222 0.749843 0.874918 Li\n0.749843 0.004222 0.125082 Li\n0.246636 0.498477 0.119784 Li\n0.501523 0.753364 0.380216 Li\n0.995778 0.250157 0.374918 Li\n0.250157 0.995778 0.625082 Li\n0.876065 0.123935 0.750000 Ti\n0.622692 0.622692 0.000000 Ti\n0.123935 0.876065 0.250000 Ti\n0.377308 0.377308 0.500000 Ti\n0.624570 0.875966 0.749622 Cr\n0.376141 0.623859 0.750000 Cr\n0.124034 0.375430 0.750378 Cr\n0.379022 0.876821 0.001606 Cr\n0.126517 0.126517 0.000000 Cr\n0.876821 0.379022 0.998394 Cr\n0.375430 0.124034 0.249622 Cr\n0.623859 0.376141 0.250000 Cr\n0.875966 0.624570 0.250378 Cr\n0.620978 0.123179 0.501606 Cr\n0.873483 0.873483 0.500000 Cr\n0.123179 0.620978 0.498394 Cr\n0.637761 0.110907 0.742247 O\n0.861190 0.889983 0.743034 O\n0.136696 0.607850 0.737737 O\n0.619793 0.639337 0.762212 O\n0.360663 0.380207 0.737788 O\n0.392150 0.863304 0.762263 O\n0.110017 0.138810 0.756966 O\n0.889093 0.362239 0.757753 O\n0.621515 0.861836 0.981077 O\n0.393486 0.636728 0.990701 O\n0.115352 0.364426 0.980843 O\n0.138689 0.887374 0.015367 O\n0.887374 0.138689 0.984633 O\n0.364426 0.115352 0.019157 O\n0.636728 0.393486 0.009299 O\n0.861836 0.621515 0.018923 O\n0.362239 0.889093 0.242247 O\n0.138810 0.110017 0.243034 O\n0.863304 0.392150 0.237737 O\n0.380207 0.360663 0.262212 O\n0.639337 0.619793 0.237788 O\n0.607850 0.136696 0.262263 O\n0.889983 0.861190 0.256966 O\n0.110907 0.637761 0.257753 O\n0.378485 0.138164 0.481077 O\n0.606514 0.363272 0.490701 O\n0.884648 0.635574 0.480843 O\n0.861311 0.112626 0.515367 O\n0.112626 0.861311 0.484633 O\n0.635574 0.884648 0.519157 O\n0.363272 0.606514 0.509299 O\n0.138164 0.378485 0.518923 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.864569325115025,
"density_atomic": 0.09424098875555219,
"volume": 594.2212697413022,
"volume_molar": 6.39015023030009,
"formula_full": "Li8 Ti4 Cr12 O32",
"formula_reduced": "Li2TiCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -464.80132892,
"energy_per_atom": -8.300023730714285,
"energy_above_hull": null,
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"energy_uncorrected": -418.82932892,
"band_gap": 0.7439,
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"total_magnetization": 32.000159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 20
},
{
"id": "mp-1207619",
"created_at": "2022-09-04T14:41:24.910070Z",
"structure_string": "Yb4 Mg2 Ti2 O12\n1.0\n5.651579 0.000000 0.000000\n0.000000 5.354306 0.000000\n0.000000 5.165280 7.622735\nYb Mg Ti O\n4 2 2 12\ndirect\n0.064942 0.723334 0.755158 Yb\n0.935058 0.276666 0.244842 Yb\n0.564942 0.276666 0.744842 Yb\n0.435058 0.723334 0.255158 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.466823 0.856612 0.745046 O\n0.533177 0.143388 0.254954 O\n0.966823 0.143388 0.754954 O\n0.033177 0.856612 0.245046 O\n0.783254 0.749852 0.556532 O\n0.216746 0.250148 0.443468 O\n0.283254 0.250148 0.943468 O\n0.716746 0.749852 0.056532 O\n0.301550 0.660300 0.547170 O\n0.698450 0.339700 0.452830 O\n0.801550 0.339700 0.952830 O\n0.198450 0.660300 0.047170 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti-Yb",
"density": 7.40403102502069,
"density_atomic": 0.08670540742468112,
"volume": 230.66612099566586,
"volume_molar": 6.945519245995457,
"formula_full": "Yb4 Mg2 Ti2 O12",
"formula_reduced": "Yb2MgTiO6",
"formula_anonymous": "ABC2D6",
"energy": -146.89845635,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:20.704000Z",
"spacegroup": 14
}
]
}