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{
"id": "mp-505335",
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"structure_string": "Ho8 Mn12 Si20\n1.0\n10.564627 0.000000 0.000000\n0.000000 10.564627 0.000000\n0.000000 0.000000 5.405797\nHo Mn Si\n8 12 20\ndirect\n0.236470 0.075622 0.000000 Ho\n0.075622 0.763530 0.000000 Ho\n0.924378 0.236470 0.000000 Ho\n0.763530 0.924378 0.000000 Ho\n0.263530 0.575622 0.500000 Ho\n0.736470 0.424378 0.500000 Ho\n0.575622 0.736470 0.500000 Ho\n0.424378 0.263530 0.500000 Ho\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.000000 0.500000 0.750000 Mn\n0.354439 0.378636 0.000000 Mn\n0.378636 0.645561 0.000000 Mn\n0.621364 0.354439 0.000000 Mn\n0.645561 0.621364 0.000000 Mn\n0.145561 0.878636 0.500000 Mn\n0.854439 0.121364 0.500000 Mn\n0.878636 0.854439 0.500000 Mn\n0.121364 0.145561 0.500000 Mn\n0.000000 0.000000 0.257763 Si\n0.500000 0.500000 0.242237 Si\n0.000000 0.000000 0.742237 Si\n0.500000 0.500000 0.757763 Si\n0.674769 0.174769 0.250000 Si\n0.174769 0.325231 0.250000 Si\n0.825231 0.674769 0.250000 Si\n0.325231 0.825231 0.250000 Si\n0.325231 0.825231 0.750000 Si\n0.825231 0.674769 0.750000 Si\n0.174769 0.325231 0.750000 Si\n0.674769 0.174769 0.750000 Si\n0.475783 0.185284 0.000000 Si\n0.185284 0.524217 0.000000 Si\n0.814716 0.475783 0.000000 Si\n0.524217 0.814716 0.000000 Si\n0.024217 0.685284 0.500000 Si\n0.975783 0.314716 0.500000 Si\n0.685284 0.975783 0.500000 Si\n0.314716 0.024217 0.500000 Si\n",
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{
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"structure_string": "Li4 Ag4 F8\n1.0\n2.963822 0.000000 0.000000\n0.000000 6.116469 0.000000\n0.000000 0.000000 11.280772\nLi Ag F\n4 4 8\ndirect\n0.287551 0.239620 0.106554 Li\n0.787551 0.260380 0.893446 Li\n0.712449 0.739620 0.393446 Li\n0.212449 0.760380 0.606554 Li\n0.664389 0.239776 0.617627 Ag\n0.164389 0.260224 0.382373 Ag\n0.335611 0.739776 0.882373 Ag\n0.835611 0.760224 0.117627 Ag\n0.286054 0.070468 0.956764 F\n0.784412 0.091940 0.197056 F\n0.284412 0.408060 0.802944 F\n0.786054 0.429532 0.043236 F\n0.713946 0.570468 0.543236 F\n0.215588 0.591940 0.302944 F\n0.715588 0.908060 0.697056 F\n0.213946 0.929532 0.456764 F\n",
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"formula_full": "Li4 Ag4 F8",
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"spacegroup": 19
},
{
"id": "mp-1104594",
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{
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"structure_string": "Ca6 Zn2\n1.0\n3.610268 -6.253167 0.000000\n3.610268 6.253167 0.000000\n0.000000 0.000000 5.682863\nCa Zn\n6 2\ndirect\n0.653806 0.826903 0.750000 Ca\n0.173097 0.346194 0.750000 Ca\n0.173097 0.826903 0.750000 Ca\n0.826903 0.653806 0.250000 Ca\n0.826903 0.173097 0.250000 Ca\n0.346194 0.173097 0.250000 Ca\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n",
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{
"id": "mp-1094530",
"created_at": "2022-09-04T14:45:04.687539Z",
"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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{
"id": "mp-1215720",
"created_at": "2022-09-04T14:45:04.700023Z",
"structure_string": "Zr3 Al1 Fe8\n1.0\n8.165975 -2.460995 0.000000\n8.165975 2.460995 0.000000\n7.424300 0.000000 4.197548\nZr Al Fe\n3 1 8\ndirect\n0.624531 0.624531 0.624531 Zr\n0.003789 0.003789 0.003789 Zr\n0.496901 0.496901 0.496901 Zr\n0.125579 0.125579 0.125579 Al\n0.563859 0.063195 0.563859 Fe\n0.062434 0.558609 0.062434 Fe\n0.063195 0.563859 0.563859 Fe\n0.558609 0.062434 0.062434 Fe\n0.812303 0.812303 0.812303 Fe\n0.312507 0.312507 0.312507 Fe\n0.563859 0.563859 0.063195 Fe\n0.062434 0.062434 0.558609 Fe\n",
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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",
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{
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"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",
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{
"id": "mp-756984",
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"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",
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{
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"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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{
"id": "mp-647840",
"created_at": "2022-09-04T14:45:04.492935Z",
"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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"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "C-Fe-O-S",
"density": 1.9170051963245314,
"density_atomic": 0.06063356643273319,
"volume": 1385.371254603496,
"volume_molar": 9.932024642952443,
"formula_full": "Fe8 C32 S4 O40",
"formula_reduced": "Fe2C8SO10",
"formula_anonymous": "AB2C8D10",
"energy": -640.13482513,
"energy_per_atom": -7.620652680119047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.60682513,
"band_gap": 3.3901,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.239000Z",
"spacegroup": 14
},
{
"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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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ba-Ir-O-Sr",
"density": 7.101676423395239,
"density_atomic": 0.06240184387945486,
"volume": 480.7550247706251,
"volume_molar": 9.650581434153302,
"formula_full": "Ba6 Sr2 Ir4 O18",
"formula_reduced": "Ba3SrIr2O9",
"formula_anonymous": "AB2C3D9",
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"updated_at": "2021-11-28T01:36:51.345000Z",
"spacegroup": 15
}
]
}