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{
"id": "mp-772554",
"created_at": "2022-09-04T14:48:05.859670Z",
"structure_string": "Li4 Nb3 V5 O16\n1.0\n6.062467 0.004308 0.061465\n-3.027512 5.243630 -0.000318\n0.100986 0.057778 9.854693\nLi Nb V O\n4 3 5 16\ndirect\n0.332983 0.666513 0.898292 Li\n0.016838 0.008431 0.994609 Li\n0.018159 0.009084 0.494593 Li\n0.669125 0.334603 0.386735 Li\n0.660992 0.830545 0.214905 Nb\n0.821969 0.649009 0.713810 Nb\n0.822010 0.173068 0.713804 Nb\n0.169687 0.828460 0.213371 V\n0.321219 0.660619 0.485505 V\n0.169747 0.341186 0.213369 V\n0.345438 0.172737 0.710954 V\n0.658331 0.329182 0.993665 V\n0.155119 0.823443 0.599480 O\n0.036775 0.518387 0.334085 O\n0.346703 0.673355 0.100416 O\n0.993633 0.996779 0.312546 O\n0.994849 0.997475 0.810783 O\n0.155132 0.331714 0.599490 O\n0.481212 0.958964 0.341060 O\n0.481185 0.522249 0.341049 O\n0.327515 0.163726 0.102816 O\n0.672645 0.836336 0.601335 O\n0.526140 0.489013 0.844342 O\n0.526139 0.037178 0.844334 O\n0.671692 0.335848 0.586914 O\n0.830575 0.672078 0.102921 O\n0.963500 0.481803 0.849732 O\n0.830683 0.158517 0.102927 O\n",
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{
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"structure_string": "Sr2 Li1 Ti6 N2 O11\n1.0\n-0.000596 3.887113 0.000177\n-7.551081 1.944707 -0.099621\n-1.373761 0.000719 9.287338\nSr Li Ti N O\n2 1 6 2 11\ndirect\n0.529607 0.938397 0.766577 Sr\n0.445057 0.105944 0.230457 Sr\n0.711573 0.573314 0.958305 Li\n0.124008 0.748415 0.101567 Ti\n0.162332 0.671523 0.423511 Ti\n0.233699 0.529342 0.751528 Ti\n0.759773 0.476817 0.239181 Ti\n0.831402 0.334158 0.561779 Ti\n0.881925 0.232851 0.918692 Ti\n0.230657 0.535136 0.254590 N\n0.831404 0.333801 0.088770 N\n0.058884 0.878252 0.295563 O\n0.127285 0.741451 0.628238 O\n0.174311 0.647959 0.920754 O\n0.630355 0.735718 0.107323 O\n0.691749 0.612894 0.442135 O\n0.759334 0.478067 0.766332 O\n0.298257 0.400224 0.568984 O\n0.370818 0.255107 0.872492 O\n0.869869 0.257051 0.384070 O\n0.933069 0.131146 0.684998 O\n0.001959 0.992445 0.988852 O\n",
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"elements": [
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"density": 4.094093572999729,
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"formula_full": "Sr2 Li1 Ti6 N2 O11",
"formula_reduced": "Sr2LiTi6N2O11",
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"energy": -191.57088606,
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},
{
"id": "mp-1047169",
"created_at": "2022-09-04T14:48:05.616848Z",
"structure_string": "Al1 Ag1 W2 O8\n1.0\n5.128212 0.000000 0.000000\n-1.988356 5.361866 0.000000\n-0.173847 -2.295023 5.251014\nAl Ag W O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Ag\n0.252564 0.499645 0.184704 W\n0.747436 0.500355 0.815296 W\n0.212805 0.788540 0.439482 O\n0.228249 0.255906 0.329714 O\n0.131824 0.689154 0.962350 O\n0.328160 0.295268 0.813396 O\n0.771751 0.744094 0.670286 O\n0.787195 0.211460 0.560518 O\n0.868176 0.310846 0.037650 O\n0.671840 0.704732 0.186604 O\n",
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"formula_full": "Al1 Ag1 W2 O8",
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},
{
"id": "mp-1044002",
"created_at": "2022-09-04T14:48:05.634308Z",
"structure_string": "La2 Ta2 Fe2 O12\n1.0\n5.636249 0.000000 0.000000\n0.000000 5.569995 0.000000\n0.000000 5.521081 7.883840\nLa Ta Fe O\n2 2 2 12\ndirect\n0.206755 0.739358 0.251507 La\n0.793245 0.739358 0.751507 La\n0.731659 0.491047 0.503955 Ta\n0.268341 0.491047 0.003955 Ta\n0.741000 0.000769 0.998551 Fe\n0.259000 0.000769 0.498551 Fe\n0.230093 0.785721 0.751570 O\n0.017921 0.259124 0.977359 O\n0.011274 0.712097 0.521199 O\n0.988726 0.712097 0.021199 O\n0.982079 0.259124 0.477359 O\n0.769907 0.785721 0.251570 O\n0.741673 0.176754 0.748181 O\n0.536595 0.747566 0.537130 O\n0.537658 0.326980 0.960737 O\n0.462342 0.326980 0.460737 O\n0.463405 0.747566 0.037130 O\n0.258327 0.176754 0.248181 O\n",
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"density": 6.329324427708237,
"density_atomic": 0.0727260041992916,
"volume": 247.50431703458463,
"volume_molar": 8.280587977166304,
"formula_full": "La2 Ta2 Fe2 O12",
"formula_reduced": "LaTaFeO6",
"formula_anonymous": "ABCD6",
"energy": -160.07381382,
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"spacegroup": 7
},
{
"id": "mp-1184752",
"created_at": "2022-09-04T14:48:05.699878Z",
"structure_string": "In1 Ge3\n1.0\n0.000000 3.500863 3.500863\n3.500863 0.000000 3.500863\n3.500863 3.500863 0.000000\nIn Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n",
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"density": 6.438669844719917,
"density_atomic": 0.046612741707253574,
"volume": 85.81344614143445,
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"formula_full": "In1 Ge3",
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},
{
"id": "mp-541614",
"created_at": "2022-09-04T14:48:05.752156Z",
"structure_string": "K3 Mo10 O30\n1.0\n3.848287 9.503620 0.000000\n-3.848287 9.503620 0.000000\n0.000000 4.983627 8.936845\nK Mo O\n3 10 30\ndirect\n0.500000 0.500000 0.500000 K\n0.184005 0.184005 0.272445 K\n0.815995 0.815995 0.727555 K\n0.776547 0.776547 0.172150 Mo\n0.223453 0.223453 0.827850 Mo\n0.333479 0.822835 0.041230 Mo\n0.177165 0.666521 0.958770 Mo\n0.666521 0.177165 0.958770 Mo\n0.822835 0.333479 0.041230 Mo\n0.611076 0.110290 0.344931 Mo\n0.889710 0.388924 0.655069 Mo\n0.388924 0.889710 0.655069 Mo\n0.110290 0.611076 0.344931 Mo\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.753822 0.753822 0.026877 O\n0.246178 0.246178 0.973123 O\n0.683511 0.683511 0.333178 O\n0.316489 0.316489 0.666822 O\n0.578429 0.578429 0.014721 O\n0.421571 0.421571 0.985279 O\n0.087803 0.087803 0.005887 O\n0.912197 0.912197 0.994113 O\n0.844276 0.844276 0.311828 O\n0.155724 0.155724 0.688172 O\n0.358073 0.358073 0.330220 O\n0.641927 0.641927 0.669780 O\n0.350852 0.844981 0.188852 O\n0.155019 0.649148 0.811148 O\n0.649148 0.155019 0.811148 O\n0.844981 0.350852 0.188852 O\n0.572736 0.057677 0.160650 O\n0.942323 0.427264 0.839350 O\n0.427264 0.942323 0.839350 O\n0.057677 0.572736 0.160650 O\n0.688249 0.128727 0.449374 O\n0.871273 0.311751 0.550626 O\n0.311751 0.871273 0.550626 O\n0.128727 0.688249 0.449374 O\n0.714104 0.205909 0.145747 O\n0.794091 0.285896 0.854253 O\n0.285896 0.794091 0.854253 O\n0.205909 0.714104 0.145747 O\n",
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{
"id": "mp-1147659",
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"structure_string": "K2 Cu1 I2 F2\n1.0\n5.291165 0.000000 0.000000\n0.000000 5.291165 0.000000\n0.000000 0.000000 7.525224\nK Cu I F\n2 1 2 2\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n",
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{
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"structure_string": "Li12 Co12 P12 O48\n1.0\n5.255582 -9.102936 0.000000\n5.255582 9.102936 0.000000\n0.000000 0.000000 12.089810\nLi Co P O\n12 12 12 48\ndirect\n0.000000 0.745238 0.833333 Li\n0.000000 0.254762 0.833333 Li\n0.250490 0.749510 0.166667 Li\n0.250490 0.500981 0.500000 Li\n0.499019 0.749510 0.833333 Li\n0.254762 0.254762 0.166667 Li\n0.254762 0.000000 0.500000 Li\n0.745238 0.745238 0.166667 Li\n0.500981 0.250490 0.833333 Li\n0.749510 0.499019 0.500000 Li\n0.749510 0.250490 0.166667 Li\n0.745238 0.000000 0.500000 Li\n0.000000 0.500000 0.008211 Co\n0.000000 0.500000 0.658455 Co\n0.000000 0.500000 0.333333 Co\n0.000000 0.000000 0.166667 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.833333 Co\n0.500000 0.500000 0.341545 Co\n0.500000 0.500000 0.666667 Co\n0.500000 0.500000 0.991789 Co\n0.500000 0.000000 0.325122 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.674878 Co\n0.000000 0.755819 0.333333 P\n0.247443 0.752557 0.666667 P\n0.000000 0.244181 0.333333 P\n0.247443 0.494885 0.000000 P\n0.244181 0.244181 0.666667 P\n0.505115 0.752557 0.333333 P\n0.244181 0.000000 0.000000 P\n0.494885 0.247443 0.333333 P\n0.755819 0.755819 0.666667 P\n0.752557 0.505115 0.000000 P\n0.752557 0.247443 0.666667 P\n0.755819 0.000000 0.000000 P\n0.071955 0.879874 0.421397 O\n0.120126 0.928045 0.911936 O\n0.101902 0.697597 0.732459 O\n0.108219 0.713162 0.278407 O\n0.286838 0.891781 0.054927 O\n0.302403 0.898098 0.600874 O\n0.201352 0.617217 0.590248 O\n0.101902 0.404304 0.934208 O\n0.201352 0.584135 0.076419 O\n0.108219 0.395057 0.388260 O\n0.071955 0.192081 0.245269 O\n0.382783 0.798648 0.743085 O\n0.415865 0.798648 0.256915 O\n0.120126 0.192081 0.754731 O\n0.286838 0.395057 0.611740 O\n0.382783 0.584135 0.923581 O\n0.302403 0.404304 0.065792 O\n0.415865 0.617217 0.409752 O\n0.192081 0.120126 0.578603 O\n0.192081 0.071955 0.088064 O\n0.595696 0.898098 0.399126 O\n0.604943 0.891781 0.945073 O\n0.604943 0.713162 0.721593 O\n0.404304 0.302403 0.267541 O\n0.595696 0.697597 0.267541 O\n0.395057 0.286838 0.721593 O\n0.395057 0.108219 0.945073 O\n0.404304 0.101902 0.399126 O\n0.807919 0.928045 0.088064 O\n0.807919 0.879874 0.578603 O\n0.584135 0.382783 0.409752 O\n0.697597 0.595696 0.065792 O\n0.617217 0.415865 0.923581 O\n0.713162 0.604943 0.611740 O\n0.879874 0.807919 0.754731 O\n0.584135 0.201352 0.256915 O\n0.617217 0.201352 0.743085 O\n0.928045 0.807919 0.245269 O\n0.891781 0.604943 0.388260 O\n0.798648 0.415865 0.076419 O\n0.898098 0.595696 0.934208 O\n0.798648 0.382783 0.590248 O\n0.697597 0.101902 0.600874 O\n0.713162 0.108219 0.054927 O\n0.891781 0.286838 0.278407 O\n0.898098 0.302403 0.732459 O\n0.879874 0.071955 0.911936 O\n0.928045 0.120126 0.421397 O\n",
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{
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"structure_string": "Mn2 Ir6\n1.0\n2.725935 -4.721458 0.000000\n2.725935 4.721458 0.000000\n0.000000 0.000000 4.332908\nMn Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.168892 0.337785 0.250000 Ir\n0.662215 0.831108 0.250000 Ir\n0.168892 0.831108 0.250000 Ir\n0.831108 0.662215 0.750000 Ir\n0.337785 0.168892 0.750000 Ir\n0.831108 0.168892 0.750000 Ir\n",
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{
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{
"id": "mp-768519",
"created_at": "2022-09-04T14:48:05.584883Z",
"structure_string": "Y8 Te4 O24\n1.0\n5.619441 8.160962 0.000000\n-5.619441 8.160962 0.000000\n0.000000 1.600487 5.199969\nY Te O\n8 4 24\ndirect\n0.785344 0.564094 0.115426 Y\n0.564094 0.785344 0.615426 Y\n0.396768 0.603232 0.250000 Y\n0.877185 0.122815 0.250000 Y\n0.603232 0.396768 0.750000 Y\n0.122815 0.877185 0.750000 Y\n0.435906 0.214656 0.384574 Y\n0.214656 0.435906 0.884574 Y\n0.999833 0.694378 0.436705 Te\n0.694378 0.999833 0.936705 Te\n0.305622 0.000167 0.063295 Te\n0.000167 0.305622 0.563295 Te\n0.958156 0.886373 0.492055 O\n0.886373 0.958156 0.992055 O\n0.816100 0.712916 0.359791 O\n0.556360 0.970457 0.240509 O\n0.712916 0.816100 0.859791 O\n0.970457 0.556360 0.740509 O\n0.318553 0.880877 0.392877 O\n0.575783 0.607173 0.424894 O\n0.815006 0.344595 0.427715 O\n0.880877 0.318553 0.892877 O\n0.607173 0.575783 0.924894 O\n0.344595 0.815006 0.927715 O\n0.655405 0.184994 0.072285 O\n0.392827 0.424217 0.075106 O\n0.119123 0.681447 0.107123 O\n0.184994 0.655405 0.572285 O\n0.424217 0.392827 0.575106 O\n0.681447 0.119123 0.607123 O\n0.029543 0.443640 0.259491 O\n0.287084 0.183900 0.140209 O\n0.443640 0.029543 0.759491 O\n0.183900 0.287084 0.640209 O\n0.113627 0.041844 0.007945 O\n0.041844 0.113627 0.507945 O\n",
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{
"id": "mp-1234356",
"created_at": "2022-09-04T14:48:05.752209Z",
"structure_string": "Sm8 Mg1 Ti4 O20\n1.0\n7.872605 0.000000 0.179561\n0.000000 3.646108 0.000000\n0.372686 0.000000 16.168157\nSm Mg Ti O\n8 1 4 20\ndirect\n0.138691 0.250000 0.063189 Sm\n0.122357 0.250000 0.741989 Sm\n0.353852 0.750000 0.221728 Sm\n0.376446 0.750000 0.586384 Sm\n0.681485 0.250000 0.439417 Sm\n0.631569 0.250000 0.763723 Sm\n0.851043 0.750000 0.254815 Sm\n0.840150 0.750000 0.929466 Sm\n0.370735 0.750000 0.399943 Mg\n0.099754 0.250000 0.423417 Ti\n0.347118 0.750000 0.910901 Ti\n0.636040 0.250000 0.082740 Ti\n0.879342 0.750000 0.585465 Ti\n0.095420 0.750000 0.167424 O\n0.136927 0.750000 0.454287 O\n0.101248 0.750000 0.649258 O\n0.128741 0.750000 0.978788 O\n0.279351 0.250000 0.322954 O\n0.240187 0.750000 0.813588 O\n0.388312 0.250000 0.481016 O\n0.393293 0.250000 0.137715 O\n0.373835 0.250000 0.949339 O\n0.405399 0.250000 0.673101 O\n0.598786 0.750000 0.343886 O\n0.606447 0.750000 0.045588 O\n0.583223 0.750000 0.853104 O\n0.660383 0.750000 0.523925 O\n0.731378 0.250000 0.185506 O\n0.753422 0.750000 0.684545 O\n0.853723 0.250000 0.018126 O\n0.915621 0.250000 0.344235 O\n0.920082 0.250000 0.537340 O\n0.888972 0.250000 0.833098 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Sm-Ti",
"density": 6.224133439539213,
"density_atomic": 0.07114326959568318,
"volume": 463.85273248676174,
"volume_molar": 8.464807414987588,
"formula_full": "Sm8 Mg1 Ti4 O20",
"formula_reduced": "Sm8MgTi4O20",
"formula_anonymous": "AB4C8D20",
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:38:25.044000Z",
"spacegroup": 6
}
]
}