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{
"id": "mp-1204314",
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"structure_string": "Gd16 B48 O96\n1.0\n0.000000 7.481376 0.000000\n0.000000 -0.000000 12.415241\n16.171564 0.000000 0.000000\nGd B O\n16 48 96\ndirect\n0.250000 0.566988 0.671652 Gd\n0.250000 0.933012 0.171652 Gd\n0.750000 0.433012 0.328348 Gd\n0.750000 0.066988 0.828348 Gd\n0.750000 0.492686 0.620382 Gd\n0.750000 0.007314 0.120382 Gd\n0.250000 0.507314 0.379618 Gd\n0.250000 0.992686 0.879618 Gd\n0.250000 0.912407 0.548037 Gd\n0.250000 0.587593 0.048037 Gd\n0.750000 0.087593 0.451963 Gd\n0.750000 0.412407 0.951963 Gd\n0.750000 0.770621 0.627516 Gd\n0.750000 0.729379 0.127516 Gd\n0.250000 0.229379 0.372484 Gd\n0.250000 0.270621 0.872484 Gd\n0.929472 0.686250 0.782798 B\n0.570528 0.813750 0.282798 B\n0.429472 0.313750 0.217202 B\n0.070528 0.186250 0.717202 B\n0.070528 0.313750 0.217202 B\n0.429472 0.186250 0.717202 B\n0.570528 0.686250 0.782798 B\n0.929472 0.813750 0.282798 B\n0.926729 0.845509 0.441860 B\n0.573271 0.654491 0.941860 B\n0.426729 0.154491 0.558140 B\n0.073271 0.345509 0.058140 B\n0.073271 0.154491 0.558140 B\n0.426729 0.345509 0.058140 B\n0.573271 0.845509 0.441860 B\n0.926729 0.654491 0.941860 B\n0.061278 0.679185 0.530069 B\n0.438722 0.820815 0.030069 B\n0.561278 0.320815 0.469931 B\n0.938722 0.179185 0.969931 B\n0.938722 0.320815 0.469931 B\n0.561278 0.179185 0.969931 B\n0.438722 0.679185 0.530069 B\n0.061278 0.820815 0.030069 B\n0.923631 0.017545 0.653834 B\n0.576369 0.482455 0.153834 B\n0.423631 0.982455 0.346166 B\n0.076369 0.517545 0.846166 B\n0.076369 0.982455 0.346166 B\n0.423631 0.517545 0.846166 B\n0.576369 0.017545 0.653834 B\n0.923631 0.482455 0.153834 B\n0.077071 0.355496 0.610262 B\n0.422929 0.144504 0.110262 B\n0.577071 0.644504 0.389738 B\n0.922929 0.855496 0.889738 B\n0.922929 0.644504 0.389738 B\n0.577071 0.855496 0.889738 B\n0.422929 0.355496 0.610262 B\n0.077071 0.144504 0.110262 B\n0.931131 0.370668 0.757196 B\n0.568869 0.129332 0.257196 B\n0.431131 0.629332 0.242804 B\n0.068869 0.870668 0.742804 B\n0.068869 0.629332 0.242804 B\n0.431131 0.870668 0.742804 B\n0.568869 0.370668 0.757196 B\n0.931131 0.129332 0.257196 B\n0.750000 0.962224 0.660003 O\n0.750000 0.537776 0.160003 O\n0.250000 0.037776 0.339997 O\n0.250000 0.462224 0.839997 O\n0.061239 0.600791 0.781940 O\n0.438761 0.899209 0.281940 O\n0.561239 0.399209 0.218060 O\n0.938761 0.100791 0.718060 O\n0.938761 0.399209 0.218060 O\n0.561239 0.100791 0.718060 O\n0.438761 0.600791 0.781940 O\n0.061239 0.899209 0.281940 O\n0.054868 0.932631 0.428804 O\n0.445132 0.567369 0.928804 O\n0.554868 0.067369 0.571196 O\n0.945132 0.432631 0.071196 O\n0.945132 0.067369 0.571196 O\n0.554868 0.432631 0.071196 O\n0.445132 0.932631 0.428804 O\n0.054868 0.567369 0.928804 O\n0.937209 0.376266 0.549067 O\n0.562791 0.123734 0.049067 O\n0.437209 0.623734 0.450933 O\n0.062791 0.876266 0.950933 O\n0.062791 0.623734 0.450933 O\n0.437209 0.876266 0.950933 O\n0.562791 0.376266 0.549067 O\n0.937209 0.123734 0.049067 O\n0.926813 0.734171 0.870631 O\n0.573187 0.765829 0.370631 O\n0.426813 0.265829 0.129369 O\n0.073187 0.234171 0.629369 O\n0.073187 0.265829 0.129369 O\n0.426813 0.234171 0.629369 O\n0.573187 0.734171 0.870631 O\n0.926813 0.765829 0.370631 O\n0.033726 0.420473 0.684967 O\n0.466274 0.079527 0.184967 O\n0.533726 0.579527 0.315033 O\n0.966274 0.920473 0.815033 O\n0.966274 0.579527 0.315033 O\n0.533726 0.920473 0.815033 O\n0.466274 0.420473 0.684967 O\n0.033726 0.079527 0.184967 O\n0.250000 0.697547 0.562667 O\n0.250000 0.802453 0.062667 O\n0.750000 0.302453 0.437333 O\n0.750000 0.197547 0.937333 O\n0.750000 0.361802 0.725038 O\n0.750000 0.138198 0.225038 O\n0.250000 0.638198 0.274962 O\n0.250000 0.861802 0.774962 O\n0.961070 0.624646 0.594616 O\n0.538930 0.875354 0.094616 O\n0.461070 0.375354 0.405384 O\n0.038930 0.124646 0.905384 O\n0.038930 0.375354 0.405384 O\n0.461070 0.124646 0.905384 O\n0.538930 0.624646 0.594616 O\n0.961070 0.875354 0.094616 O\n0.062416 0.934201 0.665641 O\n0.437584 0.565799 0.165641 O\n0.562416 0.065799 0.334359 O\n0.937584 0.434201 0.834359 O\n0.937584 0.065799 0.334359 O\n0.562416 0.434201 0.834359 O\n0.437584 0.934201 0.665641 O\n0.062416 0.565799 0.165641 O\n0.250000 0.392083 0.579336 O\n0.250000 0.107917 0.079336 O\n0.750000 0.607917 0.420664 O\n0.750000 0.892083 0.920664 O\n0.750000 0.646926 0.755069 O\n0.750000 0.853074 0.255069 O\n0.250000 0.353074 0.244931 O\n0.250000 0.146926 0.744931 O\n0.250000 0.104519 0.548339 O\n0.250000 0.395481 0.048339 O\n0.750000 0.895481 0.451661 O\n0.750000 0.604519 0.951661 O\n0.980491 0.791259 0.519473 O\n0.519509 0.708741 0.019473 O\n0.480491 0.208741 0.480527 O\n0.019509 0.291259 0.980527 O\n0.019509 0.208741 0.480527 O\n0.480491 0.291259 0.980527 O\n0.519509 0.791259 0.519473 O\n0.980491 0.708741 0.019473 O\n0.982610 0.768767 0.724364 O\n0.517390 0.731233 0.224364 O\n0.482610 0.231233 0.275636 O\n0.017390 0.268767 0.775636 O\n0.017390 0.231233 0.275636 O\n0.482610 0.268767 0.775636 O\n0.517390 0.768767 0.724364 O\n0.982610 0.731233 0.224364 O\n",
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"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.053116893572809,
"density_atomic": 0.10652004036813839,
"volume": 1502.0647706012155,
"volume_molar": 5.653528424498519,
"formula_full": "Gd16 B48 O96",
"formula_reduced": "Gd(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1528.8931459700002,
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"band_gap": 2.5524,
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"total_magnetization": 112.0000548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.888000Z",
"spacegroup": 62
},
{
"id": "mp-850535",
"created_at": "2022-09-04T14:45:30.612062Z",
"structure_string": "K8 Mn12 H40 S16 O84\n1.0\n10.034777 0.000000 0.012167\n0.000000 9.940899 0.000000\n-4.632137 0.000000 18.843330\nK Mn H S O\n8 12 40 16 84\ndirect\n0.290117 0.989940 0.760612 K\n0.137104 0.149177 0.380699 K\n0.362896 0.649177 0.619301 K\n0.209883 0.489940 0.239388 K\n0.790117 0.510060 0.760612 K\n0.637104 0.350823 0.380699 K\n0.862896 0.850823 0.619301 K\n0.709883 0.010060 0.239388 K\n0.195591 0.343659 0.820171 Mn\n0.058786 0.785776 0.442995 Mn\n0.033208 0.132750 0.161950 Mn\n0.466792 0.632750 0.838050 Mn\n0.441214 0.285776 0.557005 Mn\n0.304409 0.843659 0.179829 Mn\n0.695591 0.156341 0.820171 Mn\n0.558786 0.714224 0.442995 Mn\n0.533208 0.367250 0.161950 Mn\n0.966792 0.867250 0.838050 Mn\n0.941214 0.214224 0.557005 Mn\n0.804409 0.656341 0.179829 Mn\n0.078983 0.464727 0.919496 H\n0.055042 0.425636 0.645987 H\n0.048009 0.673495 0.582515 H\n0.084056 0.364260 0.478107 H\n0.180298 0.353839 0.626432 H\n0.304899 0.516495 0.929553 H\n0.021119 0.652176 0.114014 H\n0.395384 0.825048 0.911200 H\n0.430659 0.422902 0.918710 H\n0.022532 0.239510 0.026082 H\n0.477468 0.739510 0.973918 H\n0.069341 0.922902 0.081290 H\n0.104616 0.325048 0.088800 H\n0.478881 0.152176 0.885986 H\n0.578983 0.035273 0.919496 H\n0.195101 0.016495 0.070447 H\n0.319702 0.853839 0.373568 H\n0.415944 0.864260 0.521893 H\n0.555042 0.074364 0.645987 H\n0.451991 0.173495 0.417485 H\n0.548009 0.826505 0.582515 H\n0.444958 0.925636 0.354013 H\n0.584056 0.135740 0.478107 H\n0.680298 0.146161 0.626432 H\n0.804899 0.983505 0.929553 H\n0.421017 0.964727 0.080504 H\n0.521119 0.847824 0.114014 H\n0.895384 0.674952 0.911200 H\n0.930659 0.077098 0.918710 H\n0.522532 0.260490 0.026082 H\n0.977468 0.760490 0.973918 H\n0.569341 0.577098 0.081290 H\n0.604616 0.174952 0.088800 H\n0.978881 0.347824 0.885986 H\n0.695101 0.483505 0.070447 H\n0.819702 0.646161 0.373568 H\n0.915944 0.635740 0.521893 H\n0.951991 0.326505 0.417485 H\n0.944958 0.574364 0.354013 H\n0.921017 0.535273 0.080504 H\n0.198837 0.086143 0.937019 S\n0.131082 0.658613 0.748973 S\n0.055417 0.858341 0.268866 S\n0.222344 0.023901 0.565554 S\n0.277656 0.523901 0.434446 S\n0.444583 0.358341 0.731134 S\n0.368918 0.158613 0.251027 S\n0.698837 0.413857 0.937019 S\n0.301163 0.586143 0.062981 S\n0.631082 0.841387 0.748973 S\n0.555417 0.641659 0.268866 S\n0.722344 0.476099 0.565554 S\n0.777656 0.976099 0.434446 S\n0.944583 0.141659 0.731134 S\n0.868918 0.341387 0.251027 S\n0.801163 0.913857 0.062981 S\n0.038201 0.418530 0.874376 O\n0.072026 0.153186 0.949120 O\n0.003799 0.704846 0.769544 O\n0.084794 0.199369 0.743982 O\n0.211449 0.546019 0.994063 O\n0.158996 0.964174 0.890975 O\n0.130194 0.507953 0.745764 O\n0.006562 0.301651 0.465016 O\n0.082640 0.376064 0.607771 O\n0.086675 0.046542 0.583537 O\n0.134223 0.713351 0.678184 O\n0.272539 0.181526 0.899076 O\n0.252361 0.708071 0.803522 O\n0.045457 0.005132 0.252366 O\n0.349955 0.479367 0.892849 O\n0.127812 0.844119 0.345382 O\n0.207551 0.918869 0.508127 O\n0.020274 0.273095 0.073767 O\n0.174454 0.477926 0.371890 O\n0.367037 0.286212 0.776269 O\n0.264774 0.151633 0.535907 O\n0.235226 0.651633 0.464093 O\n0.132963 0.786212 0.223731 O\n0.325546 0.977926 0.628110 O\n0.479726 0.773096 0.926233 O\n0.292449 0.418869 0.491873 O\n0.372188 0.344119 0.654618 O\n0.150044 0.979367 0.107151 O\n0.454543 0.505132 0.747634 O\n0.538201 0.081470 0.874376 O\n0.572026 0.346814 0.949120 O\n0.503799 0.795154 0.769544 O\n0.247639 0.208071 0.196478 O\n0.227461 0.681526 0.100924 O\n0.365777 0.213351 0.321816 O\n0.413325 0.546542 0.416463 O\n0.417360 0.876064 0.392229 O\n0.584794 0.300631 0.743982 O\n0.711449 0.953981 0.994063 O\n0.658996 0.535826 0.890975 O\n0.493438 0.801651 0.534984 O\n0.369806 0.007953 0.254236 O\n0.630194 0.992047 0.745764 O\n0.506562 0.198349 0.465016 O\n0.341004 0.464174 0.109025 O\n0.288551 0.046019 0.005937 O\n0.415206 0.699369 0.256018 O\n0.582640 0.123936 0.607771 O\n0.586675 0.453458 0.583537 O\n0.634223 0.786649 0.678184 O\n0.772539 0.318474 0.899076 O\n0.752361 0.791929 0.803522 O\n0.496201 0.204846 0.230456 O\n0.427974 0.653186 0.050880 O\n0.461799 0.918530 0.125624 O\n0.545457 0.494868 0.252366 O\n0.849955 0.020633 0.892849 O\n0.627812 0.655881 0.345382 O\n0.707551 0.581131 0.508127 O\n0.520274 0.226904 0.073767 O\n0.674454 0.022074 0.371890 O\n0.867037 0.213788 0.776269 O\n0.764774 0.348367 0.535907 O\n0.735226 0.848367 0.464093 O\n0.632963 0.713788 0.223731 O\n0.825546 0.522074 0.628110 O\n0.979726 0.726904 0.926233 O\n0.792449 0.081131 0.491873 O\n0.872188 0.155881 0.654618 O\n0.650045 0.520633 0.107151 O\n0.954543 0.994868 0.747634 O\n0.747639 0.291929 0.196478 O\n0.727461 0.818474 0.100924 O\n0.865777 0.286649 0.321816 O\n0.913325 0.953458 0.416463 O\n0.917360 0.623936 0.392229 O\n0.993438 0.698349 0.534984 O\n0.869806 0.492047 0.254236 O\n0.841004 0.035826 0.109025 O\n0.788551 0.453981 0.005937 O\n0.915206 0.800631 0.256018 O\n0.996201 0.295154 0.230456 O\n0.927974 0.846814 0.050880 O\n0.961799 0.581470 0.125624 O\n",
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"elements": [
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"H",
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],
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"density": 2.5340324882819414,
"density_atomic": 0.08509411313668697,
"volume": 1880.2710798923476,
"volume_molar": 7.077035693793078,
"formula_full": "K8 Mn12 H40 S16 O84",
"formula_reduced": "K2Mn3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -1023.49325121,
"energy_per_atom": -6.3968328200625,
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"band_gap": 2.2189,
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"is_magnetic": true,
"total_magnetization": 60.0000557,
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"updated_at": "2021-11-28T01:36:58.333000Z",
"spacegroup": 14
},
{
"id": "mp-735783",
"created_at": "2022-09-04T14:40:24.039529Z",
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{
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Mn\n0.000293 0.748618 0.750923 Mn\n0.503991 0.248649 0.252110 Mn\n0.501689 0.249151 0.750044 Mn\n0.500880 0.750091 0.250309 Mn\n0.500549 0.749887 0.750074 Mn\n0.104898 0.266334 0.104110 O\n0.106196 0.269580 0.608169 O\n0.104985 0.770493 0.103379 O\n0.104822 0.770390 0.603588 O\n0.609142 0.266521 0.107427 O\n0.602833 0.269674 0.601283 O\n0.604486 0.770239 0.103202 O\n0.604363 0.770175 0.603428 O\n0.397963 0.234343 0.393735 O\n0.396653 0.230488 0.889921 O\n0.396367 0.728697 0.396493 O\n0.396460 0.728890 0.896353 O\n0.885370 0.236085 0.391309 O\n0.891612 0.232796 0.897590 O\n0.896152 0.728929 0.397576 O\n0.896271 0.728889 0.897387 O\n0.138678 0.237654 0.360409 O\n0.143880 0.232758 0.853273 O\n0.146654 0.728378 0.352860 O\n0.146527 0.728379 0.852515 O\n0.646434 0.229569 0.354335 O\n0.646167 0.230400 0.853245 O\n0.646211 0.729331 0.353243 O\n0.646014 0.729326 0.853003 O\n0.362554 0.262851 0.140654 O\n0.357799 0.267657 0.648228 O\n0.355153 0.770283 0.146108 O\n0.355263 0.770209 0.646416 O\n0.853262 0.269193 0.141369 O\n0.853412 0.268326 0.641967 O\n0.853957 0.770741 0.146739 O\n0.854130 0.770745 0.646970 O\n0.358411 0.487471 0.142160 O\n0.354921 0.481400 0.646647 O\n0.358890 0.980359 0.145150 O\n0.357849 0.980409 0.648099 O\n0.854511 0.479825 0.146470 O\n0.854127 0.479340 0.646974 O\n0.852348 0.980136 0.141802 O\n0.853444 0.981541 0.641855 O\n0.139819 0.011399 0.358938 O\n0.143918 0.016154 0.853851 O\n0.144814 0.522885 0.354936 O\n0.146120 0.522495 0.851693 O\n0.646462 0.019775 0.353047 O\n0.646945 0.020296 0.852323 O\n0.646239 0.521291 0.354446 O\n0.645037 0.519935 0.853980 O\n0.398747 0.016223 0.394641 O\n0.397925 0.018246 0.892970 O\n0.395706 0.520665 0.396087 O\n0.394555 0.522820 0.892991 O\n0.885849 0.013062 0.391162 O\n0.891462 0.016920 0.897663 O\n0.895444 0.521776 0.397795 O\n0.896186 0.521299 0.897381 O\n0.102404 0.482603 0.101786 O\n0.104151 0.480108 0.604353 O\n0.106255 0.981277 0.104890 O\n0.107056 0.979670 0.607535 O\n0.610472 0.484785 0.108891 O\n0.604684 0.481000 0.602223 O\n0.603241 0.978542 0.101946 O\n0.602565 0.979082 0.602370 O\n0.001455 0.379003 0.284556 O\n0.007492 0.378172 0.786725 O\n0.007854 0.870963 0.284766 O\n0.007711 0.871707 0.786888 O\n0.509914 0.375809 0.287578 O\n0.511446 0.375442 0.779510 O\n0.511776 0.874314 0.290474 O\n0.511429 0.874594 0.790658 O\n0.499064 0.123609 0.211846 O\n0.491345 0.124460 0.710184 O\n0.490496 0.626570 0.211300 O\n0.490128 0.625479 0.709331 O\n0.991363 0.124550 0.217573 O\n0.989729 0.124845 0.724808 O\n0.988469 0.625425 0.209964 O\n0.988834 0.625045 0.709778 O\n0.240367 0.124161 0.024606 O\n0.247237 0.124655 0.533295 O\n0.238733 0.626101 0.039200 O\n0.239943 0.625366 0.540574 O\n0.739725 0.124128 0.039921 O\n0.740467 0.124770 0.540258 O\n0.740260 0.625863 0.039092 O\n0.739271 0.625230 0.540062 O\n0.259744 0.378431 0.474650 O\n0.252707 0.378171 0.964668 O\n0.260053 0.871433 0.464178 O\n0.258698 0.872094 0.962753 O\n0.758651 0.376285 0.461702 O\n0.757930 0.375734 0.961442 O\n0.758959 0.873656 0.461097 O\n0.759831 0.874250 0.960029 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.3876339438663035,
"density_atomic": 0.08975843052259937,
"volume": 1782.5623628714768,
"volume_molar": 6.709275914181395,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O96",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1260.77426014,
"energy_per_atom": -7.879839125875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1154.79026014,
"band_gap": 0.3421000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 72.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.274000Z",
"spacegroup": 1
},
{
"id": "mp-530986",
"created_at": "2022-09-04T14:40:21.229343Z",
"structure_string": "Mg32 Si32 O96\n1.0\n5.780279 8.219744 0.000000\n-5.780279 8.219744 0.000000\n0.000000 0.007786 16.396520\nMg Si O\n32 32 96\ndirect\n0.999235 0.251589 0.122910 Mg\n0.002288 0.750043 0.123754 Mg\n0.752388 0.247612 0.000000 Mg\n0.748411 0.000765 0.877090 Mg\n0.709520 0.924316 0.055737 Mg\n0.837874 0.555384 0.068810 Mg\n0.940014 0.198846 0.308025 Mg\n0.752186 0.745539 0.250623 Mg\n0.497203 0.250474 0.626079 Mg\n0.244476 0.755524 0.500000 Mg\n0.444616 0.162126 0.931190 Mg\n0.192110 0.441061 0.562229 Mg\n0.313845 0.066272 0.561551 Mg\n0.430824 0.702826 0.808733 Mg\n0.566257 0.322478 0.316614 Mg\n0.254461 0.247814 0.749377 Mg\n0.001697 0.747884 0.621976 Mg\n0.252116 0.998303 0.378024 Mg\n0.249957 0.997712 0.876246 Mg\n0.247839 0.752161 0.000000 Mg\n0.933728 0.686155 0.438449 Mg\n0.075684 0.290480 0.944263 Mg\n0.163012 0.947379 0.186057 Mg\n0.297174 0.569176 0.191267 Mg\n0.052621 0.836988 0.813943 Mg\n0.243003 0.236476 0.251091 Mg\n0.749526 0.502797 0.373921 Mg\n0.745529 0.254471 0.500000 Mg\n0.558939 0.807890 0.437771 Mg\n0.677522 0.433743 0.683386 Mg\n0.801154 0.059986 0.691975 Mg\n0.763524 0.756997 0.748909 Mg\n0.060505 0.814911 0.315274 Si\n0.001630 0.499454 0.254524 Si\n0.805910 0.063317 0.191898 Si\n0.563751 0.320037 0.817774 Si\n0.499815 0.252295 0.127242 Si\n0.747705 0.500185 0.872758 Si\n0.500546 0.998370 0.745476 Si\n0.504179 0.998645 0.247698 Si\n0.562966 0.801758 0.943164 Si\n0.308935 0.565609 0.688922 Si\n0.679963 0.436249 0.182226 Si\n0.251435 0.500083 0.373898 Si\n0.503663 0.747952 0.125943 Si\n0.323727 0.062120 0.068884 Si\n0.434391 0.691065 0.311078 Si\n0.499804 0.500196 0.000000 Si\n0.001355 0.495821 0.752302 Si\n0.065634 0.313617 0.438919 Si\n0.185089 0.939495 0.684726 Si\n0.996755 0.251475 0.624223 Si\n0.252048 0.496337 0.874057 Si\n0.810916 0.562790 0.563190 Si\n0.198242 0.437034 0.056836 Si\n0.936683 0.194090 0.808102 Si\n0.995862 0.004138 0.500000 Si\n0.000546 0.999454 0.000000 Si\n0.937880 0.676273 0.931116 Si\n0.499917 0.748565 0.626102 Si\n0.748525 0.003245 0.375777 Si\n0.686383 0.934366 0.561081 Si\n0.497157 0.502843 0.500000 Si\n0.437210 0.189084 0.436810 Si\n0.093669 0.962556 0.317001 O\n0.949563 0.103433 0.187392 O\n0.148299 0.204626 0.368137 O\n0.831646 0.017524 0.990336 O\n0.890530 0.848505 0.340989 O\n0.890271 0.730523 0.024124 O\n0.020729 0.334613 0.234769 O\n0.926752 0.604697 0.178227 O\n0.821496 0.900831 0.167952 O\n0.605653 0.469885 0.815052 O\n0.896635 0.580245 0.328990 O\n0.684322 0.155859 0.125449 O\n0.625810 0.209431 0.893041 O\n0.452665 0.617469 0.686389 O\n0.522176 0.339882 0.034699 O\n0.628652 0.938921 0.318792 O\n0.598076 0.948911 0.941236 O\n0.790569 0.374190 0.106959 O\n0.648310 0.686526 0.870429 O\n0.737469 0.383663 0.273952 O\n0.615931 0.750775 0.039090 O\n0.568966 0.870806 0.178891 O\n0.648100 0.608640 0.167206 O\n0.331089 0.527575 0.469116 O\n0.391360 0.351900 0.832794 O\n0.467488 0.113390 0.070068 O\n0.598943 0.677532 0.327797 O\n0.660118 0.477824 0.965301 O\n0.376614 0.254252 0.525670 O\n0.522472 0.826555 0.723116 O\n0.761295 0.107431 0.289521 O\n0.419755 0.103365 0.671010 O\n0.322468 0.401057 0.672203 O\n0.395303 0.073248 0.821773 O\n0.209759 0.641718 0.611699 O\n0.249225 0.384069 0.960910 O\n0.134868 0.682841 0.381923 O\n0.345200 0.014917 0.273035 O\n0.400712 0.815421 0.919638 O\n0.530115 0.394347 0.184948 O\n0.361813 0.889243 0.085085 O\n0.441188 0.625630 0.069673 O\n0.392272 0.733400 0.212430 O\n0.269477 0.109729 0.975876 O\n0.011135 0.838336 0.512833 O\n0.129194 0.431034 0.821109 O\n0.124095 0.452406 0.434357 O\n0.317159 0.865132 0.618077 O\n0.206029 0.128540 0.139620 O\n0.382531 0.547335 0.313611 O\n0.374370 0.558812 0.930327 O\n0.482879 0.166379 0.221837 O\n0.244345 0.885000 0.775709 O\n0.101431 0.273404 0.538190 O\n0.061079 0.371348 0.681208 O\n0.151495 0.109470 0.659011 O\n0.962830 0.588836 0.559924 O\n0.099169 0.178504 0.832048 O\n0.161664 0.988865 0.487167 O\n0.368406 0.316297 0.365689 O\n0.266600 0.607728 0.787570 O\n0.313474 0.351690 0.129571 O\n0.104873 0.915721 0.924616 O\n0.184579 0.599288 0.080362 O\n0.084279 0.895127 0.075384 O\n0.726596 0.898569 0.461810 O\n0.982476 0.168354 0.009664 O\n0.115000 0.755655 0.224291 O\n0.833621 0.517121 0.778163 O\n0.900786 0.330996 0.420674 O\n0.037444 0.906331 0.682999 O\n0.110757 0.638187 0.914915 O\n0.173445 0.477528 0.276884 O\n0.841400 0.393228 0.588707 O\n0.929029 0.131903 0.569790 O\n0.892569 0.238705 0.710479 O\n0.745748 0.623386 0.474330 O\n0.844141 0.315678 0.874551 O\n0.683703 0.631594 0.634311 O\n0.896567 0.050437 0.812608 O\n0.868097 0.070971 0.430210 O\n0.985083 0.654800 0.726965 O\n0.051089 0.401924 0.058764 O\n0.871460 0.793971 0.860380 O\n0.795374 0.851701 0.631863 O\n0.603964 0.429221 0.425148 O\n0.886610 0.532512 0.929932 O\n0.669004 0.099214 0.579326 O\n0.570779 0.396036 0.574852 O\n0.472425 0.668911 0.530884 O\n0.616337 0.262531 0.726048 O\n0.606772 0.158600 0.411293 O\n0.665387 0.979271 0.765231 O\n0.358282 0.790241 0.388301 O\n0.547594 0.875905 0.565643 O\n0.411164 0.037170 0.440076 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.423695517262833,
"density_atomic": 0.10269072281772212,
"volume": 1558.076480618438,
"volume_molar": 5.864347425706028,
"formula_full": "Mg32 Si32 O96",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -1198.23374226,
"energy_per_atom": -7.488960889125001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1132.28174226,
"band_gap": 4.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0958647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.145000Z",
"spacegroup": 5
},
{
"id": "mp-27876",
"created_at": "2022-09-04T14:40:24.159313Z",
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{
"id": "mp-1178138",
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{
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"elements": [
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"density": 3.6784840190508916,
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"volume": 2896.8843683628183,
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"formula_full": "Cs8 Sb24 F128",
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"updated_at": "2021-11-28T01:35:40.985000Z",
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},
{
"id": "mp-686434",
"created_at": "2022-09-04T14:41:22.122498Z",
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0.574997 Mg\n0.299988 0.899975 0.524998 Mg\n0.100025 0.700012 0.475002 Mg\n0.900021 0.500035 0.425003 Mg\n0.700046 0.299993 0.375007 Mg\n0.500057 0.100128 0.325041 Mg\n0.300817 0.900418 0.275151 Mg\n0.097637 0.698029 0.225528 Mg\n0.902114 0.502404 0.174511 Mg\n0.699975 0.300037 0.125001 Mg\n0.498040 0.097650 0.075509 Mg\n0.302733 0.902745 0.024618 Mg\n0.097255 0.697267 0.975382 Mg\n0.902350 0.501960 0.924491 Mg\n0.920431 0.878146 0.850307 P\n0.521459 0.479395 0.749628 P\n0.121119 0.078874 0.649988 P\n0.721109 0.678869 0.549969 P\n0.479541 0.721798 0.899687 P\n0.321131 0.278891 0.450031 P\n0.079307 0.320688 0.799994 P\n0.921126 0.878881 0.350012 P\n0.678457 0.920829 0.699908 P\n0.520605 0.478541 0.250372 P\n0.278886 0.521127 0.599980 P\n0.121854 0.079569 0.149693 P\n0.878898 0.121102 0.500000 P\n0.721056 0.679510 0.050055 P\n0.478873 0.721114 0.400020 P\n0.320490 0.278944 0.949945 P\n0.079171 0.321543 0.300092 P\n0.679312 0.920693 0.200006 P\n0.278202 0.520459 0.100313 P\n0.879003 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},
{
"id": "mp-1214991",
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"elements": [
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"formula_full": "Cs16 Zn8 Si40 O96",
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"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 61
},
{
"id": "mp-667326",
"created_at": "2022-09-04T14:46:15.686281Z",
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"formula_full": "K80 In16 O64",
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"updated_at": "2021-11-28T01:37:28.222000Z",
"spacegroup": 2
}
]
}