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{
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"results": [
{
"id": "mp-560757",
"created_at": "2022-09-04T14:39:12.095578Z",
"structure_string": "Ni6 Mo4 Se2 O22\n1.0\n6.549928 0.000000 0.000000\n0.592426 6.525939 0.000000\n0.643546 2.742898 9.768716\nNi Mo Se O\n6 4 2 22\ndirect\n0.271455 0.813684 0.386154 Ni\n0.536641 0.804769 0.126553 Ni\n0.167920 0.177977 0.129630 Ni\n0.463359 0.195231 0.873447 Ni\n0.728545 0.186316 0.613846 Ni\n0.832080 0.822023 0.870370 Ni\n0.287605 0.213356 0.500624 Mo\n0.610315 0.208333 0.233612 Mo\n0.712395 0.786644 0.499376 Mo\n0.389685 0.791667 0.766388 Mo\n0.968593 0.355436 0.819704 Se\n0.031407 0.644564 0.180296 Se\n0.297076 0.491380 0.443130 O\n0.488432 0.137434 0.086603 O\n0.873078 0.169980 0.195070 O\n0.282225 0.147901 0.325434 O\n0.029829 0.181159 0.556461 O\n0.853137 0.808173 0.070610 O\n0.970171 0.818841 0.443539 O\n0.414913 0.156034 0.676209 O\n0.625060 0.149945 0.435734 O\n0.126922 0.830020 0.804930 O\n0.146863 0.191827 0.929390 O\n0.702924 0.508620 0.556870 O\n0.434430 0.513877 0.809001 O\n0.717775 0.852099 0.674566 O\n0.585087 0.843966 0.323791 O\n0.217274 0.833930 0.184785 O\n0.782726 0.166070 0.815215 O\n0.374940 0.850055 0.564266 O\n0.511568 0.862566 0.913397 O\n0.831841 0.495351 0.915194 O\n0.168159 0.504649 0.084806 O\n0.565570 0.486123 0.190999 O\n",
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},
{
"id": "mp-1202823",
"created_at": "2022-09-04T14:39:12.125661Z",
"structure_string": "Zn72 In16 Sb48\n1.0\n7.230057 0.000000 0.000000\n0.000000 17.401251 0.000000\n0.000000 0.000000 26.317579\nZn In Sb\n72 16 48\ndirect\n0.376504 0.939860 0.457854 Zn\n0.123496 0.060140 0.957854 Zn\n0.876504 0.560140 0.542146 Zn\n0.623496 0.439860 0.042146 Zn\n0.890453 0.058550 0.209769 Zn\n0.609547 0.941450 0.709769 Zn\n0.390453 0.441450 0.790231 Zn\n0.109547 0.558550 0.290231 Zn\n0.615847 0.194439 0.290294 Zn\n0.884153 0.805561 0.790294 Zn\n0.115847 0.305561 0.709706 Zn\n0.384153 0.694439 0.209706 Zn\n0.381478 0.063420 0.293737 Zn\n0.118522 0.936580 0.793737 Zn\n0.881478 0.436580 0.706263 Zn\n0.618522 0.563420 0.206263 Zn\n0.603458 0.057766 0.541404 Zn\n0.896542 0.942234 0.041404 Zn\n0.103458 0.442234 0.458596 Zn\n0.396542 0.557766 0.958596 Zn\n0.866927 0.807772 0.458166 Zn\n0.633073 0.192228 0.958166 Zn\n0.366927 0.692228 0.541834 Zn\n0.133073 0.307772 0.041834 Zn\n0.126998 0.187071 0.205097 Zn\n0.373003 0.812929 0.705097 Zn\n0.626997 0.312929 0.794903 Zn\n0.873003 0.687071 0.294903 Zn\n0.617369 0.311033 0.459110 Zn\n0.882631 0.688967 0.959110 Zn\n0.117369 0.188967 0.540890 Zn\n0.382631 0.811033 0.040890 Zn\n0.114485 0.941391 0.127475 Zn\n0.385515 0.058609 0.627475 Zn\n0.614485 0.558609 0.872525 Zn\n0.885515 0.441391 0.372525 Zn\n0.015057 0.057140 0.433421 Zn\n0.484943 0.942860 0.933421 Zn\n0.515057 0.442860 0.566579 Zn\n0.984943 0.557140 0.066579 Zn\n0.519312 0.696011 0.433189 Zn\n0.980688 0.303989 0.933189 Zn\n0.019312 0.803989 0.566811 Zn\n0.480688 0.196011 0.066811 Zn\n0.394627 0.315368 0.369577 Zn\n0.105373 0.684632 0.869577 Zn\n0.894627 0.184633 0.630423 Zn\n0.605373 0.815368 0.130423 Zn\n0.965449 0.142116 0.352606 Zn\n0.534551 0.857884 0.852606 Zn\n0.465449 0.357884 0.647394 Zn\n0.034551 0.642116 0.147394 Zn\n0.939221 0.204576 0.440447 Zn\n0.560779 0.795424 0.940447 Zn\n0.439221 0.295424 0.559553 Zn\n0.060779 0.704576 0.059553 Zn\n0.875220 0.931359 0.368636 Zn\n0.624780 0.068641 0.868636 Zn\n0.375220 0.568641 0.631364 Zn\n0.124780 0.431359 0.131364 Zn\n0.541475 0.112229 0.147602 Zn\n0.958525 0.887771 0.647602 Zn\n0.041475 0.387771 0.852398 Zn\n0.458525 0.612229 0.352398 Zn\n0.942895 0.951209 0.560543 Zn\n0.557105 0.048791 0.060543 Zn\n0.442895 0.548791 0.439457 Zn\n0.057105 0.451209 0.939457 Zn\n0.870600 0.678340 0.631720 Zn\n0.629400 0.321660 0.131720 Zn\n0.370600 0.821660 0.368280 Zn\n0.129400 0.178340 0.868280 Zn\n0.523605 0.885230 0.253256 In\n0.976395 0.114770 0.753256 In\n0.023605 0.614770 0.746744 In\n0.476395 0.385230 0.246744 In\n0.987140 0.141795 0.081428 In\n0.512860 0.858205 0.581428 In\n0.487140 0.358205 0.918572 In\n0.012860 0.641795 0.418572 In\n0.466147 0.121344 0.417622 In\n0.033853 0.878656 0.917622 In\n0.966147 0.378656 0.582378 In\n0.533853 0.621344 0.082378 In\n0.981667 0.367456 0.248782 In\n0.518333 0.632544 0.748782 In\n0.481667 0.132544 0.751218 In\n0.018333 0.867456 0.251218 In\n0.237524 0.966137 0.362342 Sb\n0.262476 0.033863 0.862342 Sb\n0.737524 0.533863 0.637658 Sb\n0.762476 0.466137 0.137658 Sb\n0.268595 0.037852 0.196464 Sb\n0.231405 0.962148 0.696464 Sb\n0.768595 0.462148 0.803536 Sb\n0.731405 0.537852 0.303536 Sb\n0.746710 0.956664 0.470289 Sb\n0.753290 0.043336 0.970289 Sb\n0.246710 0.543336 0.529711 Sb\n0.253290 0.456664 0.029711 Sb\n0.771134 0.291963 0.361695 Sb\n0.728866 0.708037 0.861695 Sb\n0.271134 0.208037 0.638305 Sb\n0.228866 0.791963 0.138305 Sb\n0.755761 0.214422 0.197421 Sb\n0.744239 0.785578 0.697421 Sb\n0.255761 0.285578 0.802579 Sb\n0.244239 0.714422 0.302579 Sb\n0.238304 0.796525 0.471650 Sb\n0.261696 0.203475 0.971650 Sb\n0.738304 0.703475 0.528350 Sb\n0.761696 0.296525 0.028350 Sb\n0.222895 0.041323 0.528577 Sb\n0.277105 0.958677 0.028577 Sb\n0.722895 0.458677 0.471423 Sb\n0.777105 0.541323 0.971423 Sb\n0.732412 0.201584 0.530667 Sb\n0.767588 0.798416 0.030667 Sb\n0.232412 0.298416 0.469333 Sb\n0.267588 0.701584 0.969333 Sb\n0.735793 0.962389 0.137955 Sb\n0.764207 0.037611 0.637955 Sb\n0.235793 0.537611 0.862045 Sb\n0.264207 0.462389 0.362045 Sb\n0.752994 0.039363 0.302799 Sb\n0.747006 0.960637 0.802799 Sb\n0.252994 0.460637 0.697201 Sb\n0.247006 0.539363 0.197201 Sb\n0.734208 0.788395 0.361583 Sb\n0.765792 0.211605 0.861583 Sb\n0.234208 0.711605 0.638417 Sb\n0.265792 0.288395 0.138417 Sb\n0.239396 0.214254 0.302859 Sb\n0.260604 0.785746 0.802859 Sb\n0.739396 0.285746 0.697141 Sb\n0.760604 0.714254 0.197141 Sb\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Zn",
"In",
"Sb"
],
"chemical_system": "In-Sb-Zn",
"density": 6.2142380715000485,
"density_atomic": 0.041074357662110435,
"volume": 3311.0682124057885,
"volume_molar": 14.661557971374437,
"formula_full": "Zn72 In16 Sb48",
"formula_reduced": "Zn9(InSb3)2",
"formula_anonymous": "A2B6C9",
"energy": -342.18153098,
"energy_per_atom": -2.516040668970588,
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"updated_at": "2021-11-28T01:34:32.503000Z",
"spacegroup": 19
},
{
"id": "mp-12674",
"created_at": "2022-09-04T14:39:17.775065Z",
"structure_string": "Mn1 Au1\n1.0\n3.225519 0.000000 0.000000\n0.000000 3.225519 0.000000\n0.000000 0.000000 3.225519\nMn Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
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"density": 12.46483133695531,
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"volume": 33.55821200433247,
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"formula_full": "Mn1 Au1",
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"formula_anonymous": "AB",
"energy": -12.45603175,
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},
{
"id": "mp-31463",
"created_at": "2022-09-04T14:39:08.141605Z",
"structure_string": "Tb20 Bi12\n1.0\n8.302245 0.000000 0.000000\n0.000000 9.587123 0.000000\n0.000000 0.000000 12.111782\nTb Bi\n20 12\ndirect\n0.352577 0.750000 0.214462 Tb\n0.852577 0.750000 0.285538 Tb\n0.647423 0.250000 0.785538 Tb\n0.147423 0.250000 0.714462 Tb\n0.693559 0.562669 0.057970 Tb\n0.193559 0.937331 0.442030 Tb\n0.306441 0.062669 0.942030 Tb\n0.806441 0.437331 0.557970 Tb\n0.306441 0.437331 0.942030 Tb\n0.806441 0.062669 0.557970 Tb\n0.693559 0.937331 0.057970 Tb\n0.193559 0.562669 0.442030 Tb\n0.475428 0.250000 0.488269 Tb\n0.975428 0.250000 0.011731 Tb\n0.524572 0.750000 0.511731 Tb\n0.024572 0.750000 0.988269 Tb\n0.313170 0.250000 0.219530 Tb\n0.813170 0.250000 0.280470 Tb\n0.686830 0.750000 0.780470 Tb\n0.186830 0.750000 0.719530 Tb\n0.408599 0.750000 0.956943 Bi\n0.908599 0.750000 0.543057 Bi\n0.591401 0.250000 0.043057 Bi\n0.091401 0.250000 0.456943 Bi\n0.564759 0.995502 0.325282 Bi\n0.064759 0.504498 0.174718 Bi\n0.435241 0.495502 0.674718 Bi\n0.935241 0.004498 0.825282 Bi\n0.435241 0.004498 0.674718 Bi\n0.935241 0.495502 0.825282 Bi\n0.564759 0.504498 0.325282 Bi\n0.064759 0.995502 0.174718 Bi\n",
"nsites": 32,
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"spacegroup": 62
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{
"id": "mp-1190646",
"created_at": "2022-09-04T14:39:07.020952Z",
"structure_string": "K4 Cu2 Te2 O14\n1.0\n3.321169 4.608525 0.000000\n-3.321169 4.608525 0.000000\n0.000000 1.239811 11.866292\nK Cu Te O\n4 2 2 14\ndirect\n0.053252 0.514114 0.824303 K\n0.485886 0.946748 0.675697 K\n0.946748 0.485886 0.175697 K\n0.514114 0.053252 0.324303 K\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.975021 0.222691 0.609041 O\n0.777309 0.024979 0.890959 O\n0.024979 0.777309 0.390959 O\n0.222691 0.975021 0.109041 O\n0.005330 0.251950 0.392403 O\n0.748050 0.994670 0.107597 O\n0.994670 0.748050 0.607597 O\n0.251950 0.005330 0.892403 O\n0.355410 0.349638 0.505602 O\n0.650362 0.644590 0.994398 O\n0.644590 0.650362 0.494398 O\n0.349638 0.355410 0.005602 O\n0.628403 0.371597 0.750000 O\n0.371597 0.628403 0.250000 O\n",
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"volume": 363.24358228255926,
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"formula_full": "K4 Cu2 Te2 O14",
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{
"id": "mp-1203935",
"created_at": "2022-09-04T14:39:08.151641Z",
"structure_string": "Fe4 S4 O32\n1.0\n6.668743 0.000000 0.000000\n0.300236 8.848454 0.000000\n1.057923 1.873106 11.436782\nFe S O\n4 4 32\ndirect\n0.178859 0.939585 0.068069 Fe\n0.821141 0.060415 0.931931 Fe\n0.201259 0.914930 0.759991 Fe\n0.798741 0.085070 0.240009 Fe\n0.088709 0.812683 0.346692 S\n0.911291 0.187317 0.653308 S\n0.473224 0.236879 0.074607 S\n0.526776 0.763121 0.925393 S\n0.012039 0.029476 0.659306 O\n0.987961 0.970524 0.340694 O\n0.050367 0.308656 0.602210 O\n0.949633 0.691344 0.397790 O\n0.162948 0.798093 0.222119 O\n0.837052 0.201907 0.777881 O\n0.260522 0.804388 0.418446 O\n0.739478 0.195612 0.581554 O\n0.398803 0.787940 0.033710 O\n0.601197 0.212060 0.966290 O\n0.388654 0.757192 0.830699 O\n0.611346 0.242808 0.169301 O\n0.349561 0.373330 0.057852 O\n0.650439 0.626670 0.942148 O\n0.346733 0.094298 0.113138 O\n0.653267 0.905702 0.886862 O\n0.100653 0.979103 0.906108 O\n0.899347 0.020897 0.093892 O\n0.403236 0.508572 0.230411 O\n0.596764 0.491428 0.769589 O\n0.413111 0.928943 0.610050 O\n0.586889 0.071057 0.389950 O\n0.007985 0.699698 0.740860 O\n0.992015 0.300302 0.259140 O\n0.120917 0.309961 0.327644 O\n0.879083 0.690039 0.672356 O\n0.966151 0.634308 0.082654 O\n0.033849 0.365692 0.917346 O\n0.169765 0.402910 0.840882 O\n0.830235 0.597090 0.159118 O\n0.447012 0.036734 0.667075 O\n0.552988 0.963266 0.332925 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Fe4 S4 O32",
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"spacegroup": 2
},
{
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F\n0.909280 0.705011 0.716306 F\n0.716306 0.169403 0.909280 F\n0.169403 0.716306 0.705011 F\n0.830597 0.294989 0.090720 F\n0.283694 0.090720 0.294989 F\n0.090720 0.283694 0.830597 F\n0.294989 0.830597 0.283694 F\n0.090720 0.830597 0.294989 F\n0.294989 0.283694 0.090720 F\n0.830597 0.090720 0.283694 F\n0.283694 0.294989 0.830597 F\n0.294989 0.090720 0.830597 F\n0.090720 0.294989 0.283694 F\n0.283694 0.830597 0.090720 F\n0.830597 0.283694 0.294989 F\n0.205011 0.669403 0.409280 F\n0.409280 0.216306 0.205011 F\n0.216306 0.409280 0.669403 F\n0.669403 0.205011 0.216306 F\n0.669403 0.409280 0.205011 F\n0.216306 0.205011 0.409280 F\n0.409280 0.669403 0.216306 F\n0.205011 0.216306 0.669403 F\n0.409280 0.205011 0.669403 F\n0.205011 0.409280 0.216306 F\n0.669403 0.216306 0.409280 F\n0.216306 0.669403 0.205011 F\n0.794989 0.330597 0.590720 F\n0.590720 0.783694 0.794989 F\n0.783694 0.590720 0.330597 F\n0.330597 0.794989 0.783694 F\n0.330597 0.590720 0.794989 F\n0.783694 0.794989 0.590720 F\n0.590720 0.330597 0.783694 F\n0.794989 0.783694 0.330597 F\n0.590720 0.794989 0.330597 F\n0.794989 0.590720 0.783694 F\n0.330597 0.783694 0.590720 F\n0.783694 0.330597 0.794989 F\n0.063176 0.895172 0.956637 F\n0.585016 0.956637 0.895172 F\n0.956637 0.585016 0.063176 F\n0.895172 0.063176 0.585016 F\n0.956637 0.063176 0.895172 F\n0.895172 0.585016 0.956637 F\n0.063176 0.956637 0.585016 F\n0.585016 0.895172 0.063176 F\n0.895172 0.956637 0.063176 F\n0.956637 0.895172 0.585016 F\n0.585016 0.063176 0.956637 F\n0.063176 0.585016 0.895172 F\n0.936824 0.104828 0.043363 F\n0.414984 0.043363 0.104828 F\n0.043363 0.414984 0.936824 F\n0.104828 0.936824 0.414984 F\n0.043363 0.936824 0.104828 F\n0.104828 0.414984 0.043363 F\n0.936824 0.043363 0.414984 F\n0.414984 0.104828 0.936824 F\n0.104828 0.043363 0.936824 F\n0.043363 0.104828 0.414984 F\n0.414984 0.936824 0.043363 F\n0.936824 0.414984 0.104828 F\n0.395172 0.563176 0.456637 F\n0.456637 0.085016 0.395172 F\n0.085016 0.456637 0.563176 F\n0.563176 0.395172 0.085016 F\n0.563176 0.456637 0.395172 F\n0.085016 0.395172 0.456637 F\n0.456637 0.563176 0.085016 F\n0.395172 0.085016 0.563176 F\n0.456637 0.395172 0.563176 F\n0.395172 0.456637 0.085016 F\n0.563176 0.085016 0.456637 F\n0.085016 0.563176 0.395172 F\n0.604828 0.436824 0.543363 F\n0.543363 0.914984 0.604828 F\n0.914984 0.543363 0.436824 F\n0.436824 0.604828 0.914984 F\n0.436824 0.543363 0.604828 F\n0.914984 0.604828 0.543363 F\n0.543363 0.436824 0.914984 F\n0.604828 0.914984 0.436824 F\n0.543363 0.604828 0.436824 F\n0.604828 0.543363 0.914984 F\n0.436824 0.914984 0.543363 F\n0.914984 0.436824 0.604828 F\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
"id": "mp-1105927",
"created_at": "2022-09-04T14:39:17.650296Z",
"structure_string": "Sm1 Fe4 P12\n1.0\n-3.897862 -3.897862 3.897862\n-3.897862 3.897862 -3.897862\n3.897862 -3.897862 -3.897862\nSm Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.352934 0.202066 0.849132 P\n0.647066 0.797934 0.150868 P\n0.647066 0.496198 0.849132 P\n0.352934 0.503802 0.150868 P\n0.202066 0.849132 0.352934 P\n0.797934 0.150868 0.647066 P\n0.496198 0.849132 0.647066 P\n0.503802 0.150868 0.352934 P\n0.849132 0.352934 0.202066 P\n0.150868 0.647066 0.797934 P\n0.849132 0.647066 0.496198 P\n0.150868 0.352934 0.503802 P\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"P"
],
"chemical_system": "Fe-P-Sm",
"density": 5.225330519048742,
"density_atomic": 0.0717644816311521,
"volume": 236.88598612576763,
"volume_molar": 8.391533838357528,
"formula_full": "Sm1 Fe4 P12",
"formula_reduced": "Sm(FeP3)4",
"formula_anonymous": "AB4C12",
"energy": -113.67470095,
"energy_per_atom": -6.686747114705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.67470095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.494000Z",
"spacegroup": 204
}
]
}