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{
"id": "mp-755431",
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"structure_string": "Pr2 Nd2 O4\n1.0\n-2.539015 2.539015 5.075596\n2.539015 -2.539015 5.075596\n2.539015 2.539015 -5.075596\nPr Nd O\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.498170 0.998170 0.500000 O\n0.251830 0.251830 0.000000 O\n0.748170 0.748170 0.000000 O\n0.001830 0.501830 0.500000 O\n",
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{
"id": "mp-1096767",
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"structure_string": "Fe11 Mo1 C4\n1.0\n4.526822 0.000000 0.000000\n0.054743 5.050261 0.000000\n0.003908 0.047505 6.844037\nFe Mo C\n11 1 4\ndirect\n0.832223 0.033511 0.253863 Fe\n0.334004 0.460176 0.750529 Fe\n0.663636 0.541821 0.251735 Fe\n0.166019 0.961690 0.755489 Fe\n0.335145 0.174183 0.081486 Fe\n0.165406 0.675709 0.434187 Fe\n0.663650 0.818799 0.564535 Fe\n0.670152 0.823984 0.924051 Fe\n0.178197 0.684632 0.073721 Fe\n0.830307 0.323638 0.561171 Fe\n0.329187 0.177307 0.437502 Fe\n0.834838 0.318511 0.937877 Mo\n0.436469 0.878181 0.260395 C\n0.944024 0.631361 0.729800 C\n0.062278 0.377925 0.254706 C\n0.554466 0.118573 0.728952 C\n",
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},
{
"id": "mp-1044516",
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"structure_string": "Ca4 W12 O28\n1.0\n5.356454 0.000000 0.000000\n0.000000 10.187677 0.000000\n0.000000 0.000000 10.641957\nCa W O\n4 12 28\ndirect\n0.336912 0.136859 0.250000 Ca\n0.836912 0.363141 0.750000 Ca\n0.663088 0.863141 0.750000 Ca\n0.163088 0.636859 0.250000 Ca\n0.622086 0.642917 0.015905 W\n0.122086 0.857083 0.984095 W\n0.377914 0.357083 0.515905 W\n0.877914 0.142917 0.484095 W\n0.656862 0.853394 0.250000 W\n0.156862 0.646606 0.750000 W\n0.343138 0.146606 0.750000 W\n0.843138 0.353394 0.250000 W\n0.122086 0.857083 0.515905 W\n0.622086 0.642917 0.484095 W\n0.877914 0.142917 0.015905 W\n0.377914 0.357083 0.984095 W\n0.111041 0.234214 0.885105 O\n0.611041 0.265786 0.114895 O\n0.888959 0.765786 0.385105 O\n0.388959 0.734214 0.614895 O\n0.888959 0.765786 0.114895 O\n0.388959 0.734214 0.885105 O\n0.111041 0.234214 0.614895 O\n0.611041 0.265786 0.385105 O\n0.590859 0.209496 0.881867 O\n0.090859 0.290504 0.118133 O\n0.409141 0.790504 0.381867 O\n0.909141 0.709496 0.618133 O\n0.409141 0.790504 0.118133 O\n0.909141 0.709496 0.881867 O\n0.590859 0.209496 0.618133 O\n0.090859 0.290504 0.381867 O\n0.754252 0.537961 0.250000 O\n0.254252 0.962039 0.750000 O\n0.245748 0.462039 0.750000 O\n0.745748 0.037961 0.250000 O\n0.814777 0.967000 0.569339 O\n0.314777 0.533000 0.430661 O\n0.185223 0.033000 0.069339 O\n0.685223 0.467000 0.930661 O\n0.185223 0.033000 0.430661 O\n0.685223 0.467000 0.569339 O\n0.814777 0.967000 0.930661 O\n0.314777 0.533000 0.069339 O\n",
"nsites": 44,
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"elements": [
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"W",
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],
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"density_atomic": 0.07576674497172978,
"volume": 580.7297121767256,
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"formula_full": "Ca4 W12 O28",
"formula_reduced": "CaW3O7",
"formula_anonymous": "AB3C7",
"energy": -392.43406537,
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},
{
"id": "mp-1204028",
"created_at": "2022-09-04T14:45:59.107821Z",
"structure_string": "Sm12 Fe26 Bi2\n1.0\n-4.032457 4.032457 11.656347\n4.032457 -4.032457 11.656347\n4.032457 4.032457 -11.656347\nSm Fe Bi\n12 26 2\ndirect\n0.603017 0.603017 0.000000 Sm\n0.103017 0.103017 0.000000 Sm\n0.396983 0.396983 0.000000 Sm\n0.896983 0.896983 0.000000 Sm\n0.476721 0.976721 0.822054 Sm\n0.154668 0.654668 0.177946 Sm\n0.976721 0.154668 0.500000 Sm\n0.654668 0.476721 0.500000 Sm\n0.523279 0.023279 0.177946 Sm\n0.845332 0.345332 0.822054 Sm\n0.023279 0.845332 0.500000 Sm\n0.345332 0.523279 0.500000 Sm\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.566769 0.710224 0.276993 Fe\n0.433231 0.289776 0.723007 Fe\n0.066769 0.789776 0.856546 Fe\n0.933231 0.210224 0.143454 Fe\n0.289776 0.566769 0.856546 Fe\n0.710224 0.433231 0.143454 Fe\n0.210224 0.066769 0.276993 Fe\n0.789776 0.933231 0.723007 Fe\n0.620053 0.120053 0.858814 Fe\n0.261239 0.761239 0.141186 Fe\n0.120053 0.261239 0.500000 Fe\n0.761239 0.620053 0.500000 Fe\n0.379947 0.879947 0.141186 Fe\n0.738761 0.238761 0.858814 Fe\n0.879947 0.738761 0.500000 Fe\n0.238761 0.379947 0.500000 Fe\n0.791548 0.291548 0.272456 Fe\n0.019092 0.519092 0.727544 Fe\n0.291548 0.019092 0.500000 Fe\n0.519092 0.791548 0.500000 Fe\n0.208452 0.708452 0.727544 Fe\n0.980908 0.480908 0.272456 Fe\n0.708452 0.980908 0.500000 Fe\n0.480908 0.208452 0.500000 Fe\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n",
"nsites": 40,
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"elements": [
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"Fe",
"Bi"
],
"chemical_system": "Bi-Fe-Sm",
"density": 8.047406620971353,
"density_atomic": 0.05275918066474189,
"volume": 758.1618875808539,
"volume_molar": 11.414394014697994,
"formula_full": "Sm12 Fe26 Bi2",
"formula_reduced": "Sm6Fe13Bi",
"formula_anonymous": "AB6C13",
"energy": -289.26351623,
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"spacegroup": 140
},
{
"id": "mp-1220296",
"created_at": "2022-09-04T14:41:09.422715Z",
"structure_string": "Nd2 Er2 Fe34\n1.0\n4.261041 -7.380340 0.000000\n4.261041 7.380340 0.000000\n0.000000 0.000000 8.273156\nNd Er Fe\n2 2 34\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.327662 0.369373 0.250000 Fe\n0.630627 0.958290 0.250000 Fe\n0.041710 0.672338 0.250000 Fe\n0.630627 0.672338 0.250000 Fe\n0.041710 0.369373 0.250000 Fe\n0.327662 0.958290 0.250000 Fe\n0.672338 0.630627 0.750000 Fe\n0.369373 0.041710 0.750000 Fe\n0.958290 0.327662 0.750000 Fe\n0.369373 0.327662 0.750000 Fe\n0.958290 0.630627 0.750000 Fe\n0.672338 0.041710 0.750000 Fe\n0.164772 0.835228 0.514835 Fe\n0.164772 0.329544 0.514835 Fe\n0.670456 0.835228 0.514835 Fe\n0.835228 0.164772 0.485165 Fe\n0.835228 0.670456 0.485165 Fe\n0.329544 0.164772 0.485165 Fe\n0.835228 0.164772 0.014835 Fe\n0.835228 0.670456 0.014835 Fe\n0.329544 0.164772 0.014835 Fe\n0.164772 0.835228 0.985165 Fe\n0.164772 0.329544 0.985165 Fe\n0.670456 0.835228 0.985165 Fe\n0.333333 0.666667 0.392729 Fe\n0.666667 0.333333 0.607271 Fe\n0.666667 0.333333 0.892729 Fe\n0.333333 0.666667 0.107271 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 38,
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],
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"density": 8.047384186339759,
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"volume": 520.3472836059474,
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"formula_full": "Nd2 Er2 Fe34",
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"spacegroup": 194
},
{
"id": "mp-1198288",
"created_at": "2022-09-04T14:46:08.088221Z",
"structure_string": "Sn24 Bi24 O84\n1.0\n3.825240 -6.625511 0.000000\n3.825240 6.625511 0.000000\n0.000000 0.000000 37.487511\nSn Bi O\n24 24 84\ndirect\n0.998837 0.834894 0.346321 Sn\n0.165106 0.163943 0.679654 Sn\n0.836057 0.001163 0.012988 Sn\n0.503468 0.836044 0.345177 Sn\n0.163956 0.667425 0.678510 Sn\n0.332575 0.496532 0.011844 Sn\n0.499719 0.331055 0.345770 Sn\n0.668945 0.168663 0.679103 Sn\n0.831337 0.500281 0.012437 Sn\n0.333520 0.000292 0.262276 Sn\n0.999708 0.333228 0.595610 Sn\n0.666772 0.666480 0.928943 Sn\n0.003229 0.834457 0.846598 Sn\n0.165543 0.168772 0.179932 Sn\n0.831228 0.996771 0.513265 Sn\n0.498782 0.833720 0.845020 Sn\n0.166280 0.665062 0.178353 Sn\n0.334938 0.501218 0.511686 Sn\n0.500189 0.335797 0.846464 Sn\n0.664203 0.164392 0.179798 Sn\n0.835608 0.499811 0.513131 Sn\n0.331478 0.999678 0.762305 Sn\n0.000322 0.331801 0.095638 Sn\n0.668199 0.668522 0.428972 Sn\n0.020247 0.373169 0.346263 Bi\n0.626831 0.647078 0.679596 Bi\n0.352922 0.979753 0.012929 Bi\n0.872253 0.999254 0.265159 Bi\n0.000746 0.872999 0.598492 Bi\n0.127001 0.127747 0.931826 Bi\n0.329980 0.539467 0.259593 Bi\n0.460533 0.790512 0.592926 Bi\n0.209488 0.670020 0.926259 Bi\n0.790630 0.459927 0.264499 Bi\n0.540073 0.330703 0.597832 Bi\n0.669297 0.209370 0.931165 Bi\n0.966604 0.298152 0.846338 Bi\n0.701848 0.668451 0.179671 Bi\n0.331549 0.033396 0.513004 Bi\n0.797518 0.007683 0.758784 Bi\n0.992317 0.789835 0.092117 Bi\n0.210165 0.202482 0.425451 Bi\n0.339297 0.466261 0.767510 Bi\n0.533739 0.873036 0.100843 Bi\n0.126964 0.660703 0.434177 Bi\n0.875591 0.543701 0.762717 Bi\n0.456299 0.331890 0.096051 Bi\n0.668110 0.124409 0.429384 Bi\n0.008676 0.345154 0.284500 O\n0.654846 0.663523 0.617833 O\n0.336477 0.991324 0.951167 O\n0.003542 0.341474 0.409848 O\n0.658526 0.662067 0.743181 O\n0.337933 0.996458 0.076514 O\n0.990045 0.328191 0.784444 O\n0.671809 0.661854 0.117777 O\n0.338146 0.009955 0.451111 O\n0.996501 0.323809 0.910016 O\n0.676191 0.672692 0.243350 O\n0.327308 0.003499 0.576683 O\n0.387496 0.525881 0.333896 O\n0.474119 0.861614 0.667229 O\n0.138386 0.612504 0.000563 O\n0.799040 0.928776 0.330253 O\n0.071224 0.870264 0.663587 O\n0.129736 0.200960 0.996920 O\n0.805587 0.528179 0.331852 O\n0.471821 0.277408 0.665185 O\n0.722592 0.194413 0.998519 O\n0.482679 0.269421 0.291276 O\n0.730579 0.213258 0.624609 O\n0.786742 0.517321 0.957943 O\n0.453970 0.850198 0.290421 O\n0.149802 0.603772 0.623754 O\n0.396228 0.546030 0.957087 O\n0.067141 0.882861 0.291552 O\n0.117139 0.184280 0.624886 O\n0.815720 0.932859 0.958219 O\n0.214339 0.734025 0.232964 O\n0.265975 0.480314 0.566298 O\n0.519686 0.785661 0.899631 O\n0.186102 0.124542 0.234604 O\n0.875458 0.061559 0.567937 O\n0.938441 0.813898 0.901270 O\n0.604434 0.150739 0.234307 O\n0.849261 0.453695 0.567640 O\n0.546305 0.395566 0.900973 O\n0.937540 0.788393 0.400772 O\n0.211607 0.149148 0.734105 O\n0.850852 0.062460 0.067439 O\n0.548015 0.816969 0.400160 O\n0.183031 0.731046 0.733493 O\n0.268954 0.451985 0.066827 O\n0.522775 0.398893 0.400298 O\n0.601107 0.123882 0.733631 O\n0.876118 0.477225 0.066965 O\n0.405266 0.537676 0.829957 O\n0.462324 0.867590 0.163290 O\n0.132410 0.594734 0.496624 O\n0.808534 0.949025 0.834690 O\n0.050975 0.859509 0.168024 O\n0.140491 0.191466 0.501357 O\n0.802903 0.532349 0.832877 O\n0.467651 0.270554 0.166210 O\n0.729446 0.197097 0.499543 O\n0.450383 0.266520 0.791702 O\n0.733480 0.183863 0.125035 O\n0.816137 0.549617 0.458368 O\n0.484121 0.881573 0.790481 O\n0.118427 0.602548 0.123815 O\n0.397452 0.515879 0.457148 O\n0.065215 0.848671 0.791669 O\n0.151329 0.216544 0.125002 O\n0.783456 0.934785 0.458336 O\n0.530677 0.395743 0.025990 O\n0.604257 0.134934 0.359324 O\n0.865066 0.469323 0.692657 O\n0.859824 0.057760 0.192473 O\n0.942240 0.802064 0.525807 O\n0.197936 0.140176 0.859140 O\n0.263157 0.467344 0.194069 O\n0.532656 0.795813 0.527403 O\n0.204187 0.736843 0.860736 O\n0.933439 0.800108 0.027838 O\n0.199892 0.133331 0.361171 O\n0.866669 0.066561 0.694505 O\n0.859463 0.472865 0.191256 O\n0.527135 0.386598 0.524590 O\n0.613402 0.140537 0.857923 O\n0.527171 0.806506 0.023392 O\n0.193494 0.720665 0.356725 O\n0.279335 0.472829 0.690059 O\n",
"nsites": 132,
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"volume": 1900.1796806522923,
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"formula_full": "Sn24 Bi24 O84",
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},
{
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"structure_string": "Tb1 Te1\n1.0\n0.000000 3.092048 3.092048\n3.092048 0.000000 3.092048\n3.092048 3.092048 0.000000\nTb Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Te\n",
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{
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