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{
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{
"id": "mp-1094530",
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"structure_string": "Sr5 Mg1\n1.0\n2.118566 -10.404508 0.000000\n2.118566 10.404508 0.000000\n0.000000 0.000000 6.648194\nSr Mg\n5 1\ndirect\n0.999139 0.000861 0.000000 Sr\n0.325705 0.674295 0.000000 Sr\n0.669680 0.330320 0.000000 Sr\n0.431897 0.568103 0.500000 Sr\n0.127323 0.872676 0.500000 Sr\n0.779589 0.220411 0.500000 Mg\n",
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{
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"density": 7.356404708849483,
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"volume": 168.71140575749433,
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},
{
"id": "mp-1225849",
"created_at": "2022-09-04T14:45:04.701881Z",
"structure_string": "Er6 Ga17 Pt5\n1.0\n4.241460 0.000000 0.000000\n-2.120730 -6.135888 4.927854\n2.120730 -6.157516 -14.813986\nEr Ga Pt\n6 17 5\ndirect\n0.249528 0.752088 0.253033 Er\n0.750472 0.247912 0.746967 Er\n0.410304 0.229457 0.408849 Er\n0.901904 0.708536 0.904728 Er\n0.098096 0.291464 0.095272 Er\n0.589696 0.770543 0.591151 Er\n0.174243 0.805641 0.457155 Ga\n0.678014 0.316322 0.960295 Ga\n0.321986 0.683678 0.039705 Ga\n0.825757 0.194359 0.542845 Ga\n0.460515 0.097708 0.176678 Ga\n0.957512 0.589568 0.674544 Ga\n0.042488 0.410432 0.325456 Ga\n0.539485 0.902292 0.823322 Ga\n0.737284 0.582413 0.107844 Ga\n0.230521 0.065177 0.604135 Ga\n0.769479 0.934823 0.395865 Ga\n0.262716 0.417587 0.892156 Ga\n0.606836 0.446323 0.232650 Ga\n0.103950 0.943067 0.735166 Ga\n0.896050 0.056933 0.264834 Ga\n0.393164 0.553677 0.767350 Ga\n0.500000 0.000000 0.000000 Ga\n0.904345 0.905678 0.096988 Pt\n0.395420 0.394540 0.603700 Pt\n0.604580 0.605460 0.396300 Pt\n0.095655 0.094322 0.903012 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Er-Ga-Pt",
"density": 10.217851141464172,
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"volume": 514.2358776644028,
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"formula_full": "Er6 Ga17 Pt5",
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"energy": -128.89228077,
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"spacegroup": 12
},
{
"id": "mp-755225",
"created_at": "2022-09-04T14:45:04.722933Z",
"structure_string": "Li8 Zr1 O6\n1.0\n5.456006 -2.768689 0.000000\n5.456006 2.768689 0.000000\n4.051016 0.000000 4.585075\nLi Zr O\n8 1 6\ndirect\n0.505331 0.896654 0.233384 Li\n0.766616 0.494669 0.103346 Li\n0.103346 0.766616 0.494669 Li\n0.655105 0.655105 0.655105 Li\n0.344895 0.344895 0.344895 Li\n0.896654 0.233384 0.505331 Li\n0.233384 0.505331 0.896654 Li\n0.494669 0.103346 0.766616 Li\n0.000000 0.000000 0.000000 Zr\n0.387252 0.764432 0.092581 O\n0.907419 0.612748 0.235568 O\n0.235568 0.907419 0.612748 O\n0.764432 0.092581 0.387252 O\n0.092581 0.387252 0.764432 O\n0.612748 0.235568 0.907419 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Zr",
"density": 2.9099130980909576,
"density_atomic": 0.10828437766506793,
"volume": 138.5241373081182,
"volume_molar": 5.561412356847036,
"formula_full": "Li8 Zr1 O6",
"formula_reduced": "Li8ZrO6",
"formula_anonymous": "AB6C8",
"energy": -90.44959055,
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"spacegroup": 148
},
{
"id": "mp-756984",
"created_at": "2022-09-04T14:45:04.727543Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.661881 0.000000 0.000000\n0.000000 5.054643 0.000000\n0.000000 4.982922 6.098603\nLi Fe Si O\n2 2 2 8\ndirect\n0.162607 0.760547 0.250182 Li\n0.837393 0.760547 0.750182 Li\n0.660743 0.008684 0.001708 Fe\n0.339257 0.008684 0.501708 Fe\n0.665085 0.507585 0.498623 Si\n0.334915 0.507585 0.998623 Si\n0.398876 0.661509 0.477851 O\n0.790707 0.394735 0.725742 O\n0.821091 0.795901 0.276260 O\n0.363750 0.163231 0.019008 O\n0.601124 0.661509 0.977851 O\n0.178909 0.795901 0.776260 O\n0.209293 0.394735 0.225742 O\n0.636250 0.163231 0.519008 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.946878836016102,
"density_atomic": 0.08021331183238437,
"volume": 174.53462125157893,
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"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -105.86756085,
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{
"id": "mp-8888",
"created_at": "2022-09-04T14:45:04.447392Z",
"structure_string": "Ho4 Al12 Pb8 O32\n1.0\n9.528038 0.000000 0.000000\n0.000000 9.528038 0.000000\n0.000000 0.000000 9.528038\nHo Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Ho\n0.750000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.250000 0.250000 0.750000 Ho\n0.500000 0.000000 0.250000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.366076 0.366076 0.366076 Pb\n0.866076 0.133924 0.866076 Pb\n0.133924 0.866076 0.866076 Pb\n0.866076 0.866076 0.133924 Pb\n0.366076 0.633924 0.633924 Pb\n0.633924 0.633924 0.366076 Pb\n0.633924 0.366076 0.633924 Pb\n0.133924 0.133924 0.133924 Pb\n0.515387 0.159005 0.159005 O\n0.515387 0.840995 0.840995 O\n0.159005 0.159005 0.515387 O\n0.840995 0.159005 0.484613 O\n0.159005 0.515387 0.159005 O\n0.840995 0.484613 0.159005 O\n0.015387 0.659005 0.340995 O\n0.015387 0.340995 0.659005 O\n0.984613 0.659005 0.659005 O\n0.340995 0.659005 0.015387 O\n0.659005 0.984613 0.659005 O\n0.659005 0.015387 0.340995 O\n0.659005 0.340995 0.015387 O\n0.340995 0.015387 0.659005 O\n0.659005 0.659005 0.984613 O\n0.340995 0.340995 0.984613 O\n0.340995 0.984613 0.340995 O\n0.840995 0.515387 0.840995 O\n0.159005 0.484613 0.840995 O\n0.159005 0.840995 0.484613 O\n0.840995 0.840995 0.515387 O\n0.484613 0.840995 0.159005 O\n0.484613 0.159005 0.840995 O\n0.984613 0.340995 0.340995 O\n0.613266 0.613266 0.613266 O\n0.113266 0.886734 0.113266 O\n0.113266 0.113266 0.886734 O\n0.886734 0.113266 0.113266 O\n0.386734 0.386734 0.613266 O\n0.613266 0.386734 0.386734 O\n0.386734 0.613266 0.386734 O\n0.886734 0.886734 0.886734 O\n",
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"formula_full": "Ho4 Al12 Pb8 O32",
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"spacegroup": 224
},
{
"id": "mp-647840",
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"structure_string": "Fe8 C32 S4 O40\n1.0\n13.291296 0.000000 0.000000\n0.000000 8.832919 0.000000\n0.000000 5.165350 11.800342\nFe C S O\n8 32 4 40\ndirect\n0.778716 0.156456 0.911104 Fe\n0.221284 0.843544 0.088896 Fe\n0.278716 0.843544 0.588896 Fe\n0.651064 0.427548 0.836830 Fe\n0.151064 0.572452 0.663170 Fe\n0.848936 0.427548 0.336830 Fe\n0.348936 0.572452 0.163170 Fe\n0.721284 0.156456 0.411104 Fe\n0.925404 0.357468 0.465330 C\n0.190540 0.956060 0.640438 C\n0.729762 0.048999 0.054320 C\n0.937837 0.326843 0.277023 C\n0.868087 0.272700 0.959320 C\n0.107239 0.379362 0.765058 C\n0.119968 0.962603 0.108331 C\n0.425404 0.642532 0.034670 C\n0.229762 0.951001 0.445680 C\n0.380032 0.962603 0.608331 C\n0.270238 0.951001 0.945680 C\n0.809460 0.043940 0.359562 C\n0.619968 0.037397 0.391669 C\n0.368087 0.727300 0.540680 C\n0.690540 0.043940 0.859562 C\n0.235317 0.454822 0.611086 C\n0.309460 0.956060 0.140438 C\n0.437837 0.673157 0.222977 C\n0.607239 0.620638 0.734942 C\n0.880032 0.037397 0.891669 C\n0.264683 0.454822 0.111086 C\n0.392761 0.379362 0.265058 C\n0.764683 0.545178 0.388914 C\n0.562163 0.326843 0.777023 C\n0.131913 0.727300 0.040680 C\n0.062163 0.673157 0.722977 C\n0.574596 0.357468 0.965330 C\n0.074596 0.642532 0.534670 C\n0.631913 0.272700 0.459320 C\n0.892761 0.620638 0.234942 C\n0.770238 0.048999 0.554320 C\n0.735317 0.545178 0.888914 C\n0.277574 0.628164 0.759718 S\n0.722426 0.371836 0.240282 S\n0.777574 0.371836 0.740282 S\n0.222426 0.628164 0.259718 S\n0.134742 0.516676 0.284373 O\n0.428587 0.659651 0.511569 O\n0.419780 0.253385 0.332019 O\n0.080220 0.253385 0.832019 O\n0.071413 0.659651 0.011569 O\n0.945832 0.960131 0.879818 O\n0.217415 0.365844 0.085589 O\n0.865258 0.483324 0.715627 O\n0.496785 0.728733 0.263006 O\n0.862172 0.966409 0.328887 O\n0.362172 0.033591 0.171113 O\n0.445832 0.039869 0.620182 O\n0.634742 0.483324 0.215627 O\n0.282585 0.365844 0.585589 O\n0.697455 0.976407 0.144057 O\n0.054168 0.039869 0.120182 O\n0.919780 0.746615 0.167981 O\n0.254681 0.671352 0.354129 O\n0.717415 0.634156 0.414411 O\n0.245319 0.671352 0.854129 O\n0.580220 0.746615 0.667981 O\n0.365258 0.516676 0.784373 O\n0.928587 0.340349 0.988431 O\n0.137828 0.033591 0.671113 O\n0.197455 0.023593 0.355943 O\n0.554168 0.960131 0.379818 O\n0.474932 0.693306 0.954197 O\n0.745319 0.328648 0.645871 O\n0.974932 0.306694 0.545803 O\n0.782585 0.634156 0.914411 O\n0.996785 0.271267 0.236994 O\n0.003215 0.728733 0.763006 O\n0.302545 0.023593 0.855943 O\n0.525068 0.306694 0.045803 O\n0.025068 0.693306 0.454197 O\n0.754681 0.328648 0.145871 O\n0.802545 0.976407 0.644057 O\n0.571413 0.340349 0.488431 O\n0.503215 0.271267 0.736994 O\n0.637828 0.966409 0.828887 O\n",
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"formula_full": "Fe8 C32 S4 O40",
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"energy": -640.13482513,
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{
"id": "mp-554266",
"created_at": "2022-09-04T14:45:04.510959Z",
"structure_string": "Ba6 Sr2 Ir4 O18\n1.0\n5.229860 3.054548 0.000000\n-5.229860 3.054548 0.000000\n0.000000 0.818021 15.047239\nBa Sr Ir O\n6 2 4 18\ndirect\n0.988498 0.011502 0.250000 Ba\n0.011502 0.988498 0.750000 Ba\n0.326772 0.658992 0.091439 Ba\n0.673228 0.341008 0.908561 Ba\n0.658992 0.326772 0.591439 Ba\n0.341008 0.673228 0.408561 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.689792 0.360718 0.334038 Ir\n0.310208 0.639282 0.665962 Ir\n0.360718 0.689792 0.834038 Ir\n0.639282 0.310208 0.165962 Ir\n0.682690 0.867269 0.891912 O\n0.509402 0.490598 0.250000 O\n0.129895 0.770337 0.595929 O\n0.511123 0.033745 0.266653 O\n0.229663 0.870105 0.904071 O\n0.966255 0.488877 0.233347 O\n0.317310 0.132731 0.108088 O\n0.870105 0.229663 0.404071 O\n0.488877 0.966255 0.733347 O\n0.490598 0.509402 0.750000 O\n0.867269 0.682690 0.391912 O\n0.765536 0.581082 0.073941 O\n0.581082 0.765536 0.573941 O\n0.234464 0.418918 0.926059 O\n0.033745 0.511123 0.766653 O\n0.418918 0.234464 0.426059 O\n0.132731 0.317310 0.608088 O\n0.770337 0.129895 0.095929 O\n",
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"volume": 480.7550247706251,
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"formula_full": "Ba6 Sr2 Ir4 O18",
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{
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{
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"structure_string": "K2 La2 Mn2 W2 O12\n1.0\n5.727395 0.000000 -0.047649\n0.000000 5.762253 0.000000\n0.003748 0.000000 8.263775\nK La Mn W O\n2 2 2 2 12\ndirect\n0.243106 0.757695 0.000738 K\n0.756894 0.257695 0.999262 K\n0.249290 0.807666 0.499934 La\n0.750710 0.307666 0.500066 La\n0.746239 0.775169 0.244066 Mn\n0.253761 0.275169 0.755934 Mn\n0.757545 0.769268 0.750344 W\n0.242455 0.269268 0.249656 W\n0.542318 0.027519 0.693224 O\n0.457682 0.527519 0.306776 O\n0.510781 0.059061 0.307471 O\n0.489219 0.559061 0.692529 O\n0.978750 0.472008 0.246034 O\n0.021250 0.972008 0.753966 O\n0.950043 0.493900 0.756917 O\n0.049957 0.993900 0.243083 O\n0.825746 0.746826 0.505480 O\n0.174254 0.246826 0.494520 O\n0.707370 0.774277 0.974629 O\n0.292630 0.274277 0.025371 O\n",
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{
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"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.056347 0.000000 0.000000\n0.057723 5.339492 0.000000\n0.049734 0.030639 6.430105\nLi Co Si O\n3 2 2 8\ndirect\n0.496531 0.170213 0.994315 Li\n0.994722 0.818351 0.500424 Li\n0.006190 0.346332 0.241333 Li\n0.992610 0.824136 0.984430 Co\n0.499298 0.171309 0.497374 Co\n0.998299 0.322485 0.745744 Si\n0.489111 0.684915 0.247393 Si\n0.105140 0.185352 0.960272 O\n0.676471 0.266020 0.732998 O\n0.056292 0.618594 0.741739 O\n0.125559 0.188786 0.529253 O\n0.592203 0.839906 0.454799 O\n0.593607 0.386431 0.269111 O\n0.163615 0.686484 0.242648 O\n0.612291 0.824577 0.045314 O\n",
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{
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}