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{
"count": 146323,
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"results": [
{
"id": "mp-568593",
"created_at": "2022-09-04T14:46:22.377739Z",
"structure_string": "Pd68 Se22\n1.0\n5.610715 0.000000 0.000000\n0.000000 12.108240 -2.037554\n0.000000 -0.046926 21.827572\nPd Se\n68 22\ndirect\n0.571894 0.060314 0.449617 Pd\n0.889306 0.592216 0.478585 Pd\n0.389306 0.907784 0.021415 Pd\n0.579610 0.219347 0.743140 Pd\n0.890541 0.451845 0.174559 Pd\n0.086988 0.726318 0.370710 Pd\n0.702431 0.748978 0.584624 Pd\n0.351991 0.586548 0.713848 Pd\n0.797569 0.248978 0.084624 Pd\n0.071894 0.439686 0.050383 Pd\n0.814419 0.028023 0.104239 Pd\n0.297569 0.251022 0.415376 Pd\n0.926041 0.157271 0.855479 Pd\n0.220997 0.175590 0.533147 Pd\n0.624628 0.315308 0.521618 Pd\n0.079610 0.280653 0.756860 Pd\n0.408882 0.376357 0.165499 Pd\n0.647109 0.192134 0.207819 Pd\n0.648009 0.413452 0.286152 Pd\n0.920390 0.719347 0.243140 Pd\n0.591118 0.623643 0.834501 Pd\n0.375372 0.684692 0.478382 Pd\n0.609459 0.951845 0.674559 Pd\n0.586988 0.773682 0.129290 Pd\n0.110694 0.407784 0.521415 Pd\n0.851991 0.913452 0.786152 Pd\n0.148009 0.086548 0.213848 Pd\n0.091118 0.876357 0.665499 Pd\n0.573959 0.657271 0.355479 Pd\n0.295347 0.035099 0.774935 Pd\n0.814604 0.362935 0.404641 Pd\n0.579497 0.503326 0.066209 Pd\n0.875372 0.815308 0.021618 Pd\n0.202431 0.751022 0.915376 Pd\n0.748178 0.391313 0.844384 Pd\n0.920503 0.003326 0.566209 Pd\n0.204653 0.535099 0.274935 Pd\n0.390541 0.048155 0.325441 Pd\n0.314605 0.137065 0.095359 Pd\n0.352891 0.807866 0.792181 Pd\n0.913012 0.273682 0.629290 Pd\n0.185395 0.637065 0.595360 Pd\n0.704653 0.964901 0.225065 Pd\n0.248178 0.108687 0.655616 Pd\n0.426041 0.342729 0.644521 Pd\n0.428106 0.939686 0.550383 Pd\n0.314419 0.471977 0.395761 Pd\n0.751822 0.891313 0.344384 Pd\n0.928106 0.560314 0.949617 Pd\n0.147109 0.307866 0.292181 Pd\n0.079497 0.996674 0.433791 Pd\n0.109459 0.548155 0.825441 Pd\n0.795347 0.464901 0.725065 Pd\n0.779003 0.824410 0.466853 Pd\n0.852891 0.692134 0.707819 Pd\n0.413012 0.226318 0.870710 Pd\n0.073959 0.842729 0.144521 Pd\n0.685581 0.528023 0.604239 Pd\n0.251822 0.608687 0.155616 Pd\n0.124628 0.184692 0.978382 Pd\n0.685396 0.862935 0.904640 Pd\n0.420390 0.780653 0.256860 Pd\n0.420503 0.496674 0.933791 Pd\n0.610694 0.092216 0.978585 Pd\n0.279003 0.675590 0.033147 Pd\n0.908882 0.123643 0.334501 Pd\n0.720997 0.324410 0.966853 Pd\n0.185581 0.971977 0.895761 Pd\n0.588745 0.140040 0.588976 Se\n0.411255 0.859960 0.411024 Se\n0.049772 0.264426 0.178592 Se\n0.549772 0.235574 0.321408 Se\n0.911255 0.640040 0.088976 Se\n0.422212 0.963542 0.138776 Se\n0.913162 0.189051 0.454909 Se\n0.077788 0.463542 0.638776 Se\n0.088745 0.359960 0.911024 Se\n0.500000 0.500000 0.500000 Se\n0.584727 0.585665 0.227008 Se\n0.577788 0.036458 0.861224 Se\n0.586838 0.689051 0.954909 Se\n0.950228 0.735574 0.821408 Se\n0.084727 0.914335 0.272992 Se\n0.086838 0.810949 0.545091 Se\n0.450228 0.764426 0.678592 Se\n0.922212 0.536458 0.361224 Se\n0.413162 0.310949 0.045091 Se\n0.000000 0.000000 0.000000 Se\n0.915273 0.085665 0.727008 Se\n0.415273 0.414335 0.772992 Se\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Pd",
"Se"
],
"chemical_system": "Pd-Se",
"density": 10.052455551623249,
"density_atomic": 0.06071485957020436,
"volume": 1482.3389304875743,
"volume_molar": 9.918726326026698,
"formula_full": "Pd68 Se22",
"formula_reduced": "Pd34Se11",
"formula_anonymous": "A11B34",
"energy": -454.79597034000005,
"energy_per_atom": -5.053288559333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -444.4119703399999,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0019446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.173000Z",
"spacegroup": 14
},
{
"id": "mp-685444",
"created_at": "2022-09-04T14:45:29.545622Z",
"structure_string": "Mg11 Fe30 O56\n1.0\n-6.019515 0.000000 0.000000\n-3.009126 -5.218674 0.000000\n-3.004172 -1.689466 34.414167\nMg Fe O\n11 30 56\ndirect\n0.571663 0.570794 0.786206 Mg\n0.071290 0.570746 0.786229 Mg\n0.000156 0.000348 0.499986 Mg\n0.499509 0.000345 0.499987 Mg\n0.785736 0.285936 0.642922 Mg\n0.285427 0.285904 0.642920 Mg\n0.714345 0.714481 0.356966 Mg\n0.428557 0.428535 0.214258 Mg\n0.214216 0.714466 0.356952 Mg\n0.140589 0.145140 0.070127 Mg\n0.928386 0.428411 0.214196 Mg\n0.501682 0.000528 0.997337 Fe\n0.549535 0.062324 0.838599 Fe\n0.361395 0.347984 0.930352 Fe\n0.361674 0.858730 0.930444 Fe\n0.214586 0.713841 0.857392 Fe\n0.261987 0.778633 0.697433 Fe\n0.850503 0.858656 0.930371 Fe\n0.070674 0.072805 0.785841 Fe\n0.976224 0.493131 0.554513 Fe\n0.876038 0.372209 0.875963 Fe\n0.927685 0.430053 0.714630 Fe\n0.785947 0.785244 0.642866 Fe\n0.690537 0.207567 0.411456 Fe\n0.643272 0.142084 0.571374 Fe\n0.594732 0.079147 0.731230 Fe\n0.500025 0.499758 0.500177 Fe\n0.309370 0.792759 0.588593 Fe\n0.357140 0.857194 0.428494 Fe\n0.405180 0.921457 0.268655 Fe\n0.214060 0.215031 0.356888 Fe\n0.114860 0.631259 0.126397 Fe\n0.071347 0.571487 0.285562 Fe\n0.023746 0.506911 0.445505 Fe\n0.929048 0.927705 0.214306 Fe\n0.737987 0.221465 0.302541 Fe\n0.785590 0.286156 0.142806 Fe\n0.645184 0.637785 0.069880 Fe\n0.452422 0.936897 0.159397 Fe\n0.645113 0.148369 0.069714 Fe\n0.169841 0.656504 0.017329 Fe\n0.664454 0.712263 0.960992 O\n0.535127 0.035633 0.894026 O\n0.664212 0.161442 0.960838 O\n0.215549 0.161386 0.961085 O\n0.515024 0.546694 0.893224 O\n0.381511 0.415453 0.821688 O\n0.045596 0.546403 0.893211 O\n0.181444 0.678332 0.960626 O\n0.245020 0.757001 0.752919 O\n0.378712 0.889938 0.820970 O\n0.910553 0.889852 0.820995 O\n0.046930 0.013470 0.893614 O\n0.232645 0.254406 0.750787 O\n0.095236 0.131014 0.678643 O\n0.762091 0.254330 0.750769 O\n0.897174 0.385629 0.819841 O\n0.959840 0.470328 0.610081 O\n0.094268 0.604273 0.678214 O\n0.623349 0.604180 0.678204 O\n0.760759 0.727772 0.750633 O\n0.948141 0.967362 0.607831 O\n0.810260 0.843933 0.535658 O\n0.476712 0.967235 0.607817 O\n0.611472 0.101140 0.675854 O\n0.673576 0.185729 0.467174 O\n0.808691 0.317179 0.535547 O\n0.475835 0.440759 0.607458 O\n0.338683 0.317101 0.535534 O\n0.661153 0.682311 0.464865 O\n0.524580 0.558197 0.392717 O\n0.191651 0.682246 0.464849 O\n0.326177 0.814386 0.533189 O\n0.387939 0.900002 0.324219 O\n0.522746 0.032029 0.392337 O\n0.052983 0.031951 0.392319 O\n0.189562 0.156370 0.464400 O\n0.375458 0.396969 0.321859 O\n0.238922 0.272109 0.249922 O\n0.905619 0.396938 0.321868 O\n0.040529 0.528956 0.389931 O\n0.237516 0.745613 0.249581 O\n0.101623 0.613223 0.181873 O\n0.903794 0.870808 0.321439 O\n0.767569 0.745500 0.249571 O\n0.090234 0.109653 0.178876 O\n0.949950 0.983454 0.107182 O\n0.620140 0.110068 0.179213 O\n0.806782 0.325532 0.043797 O\n0.755257 0.243056 0.247077 O\n0.951357 0.458279 0.107590 O\n0.616873 0.585957 0.178386 O\n0.476770 0.456909 0.107341 O\n0.807617 0.827920 0.036723 O\n0.334101 0.827759 0.036113 O\n0.469684 0.962965 0.103594 O\n0.334008 0.302543 0.036000 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.360188735740398,
"density_atomic": 0.08972486285800156,
"volume": 1081.0827334839403,
"volume_molar": 6.7117859734493335,
"formula_full": "Mg11 Fe30 O56",
"formula_reduced": "Mg11(Fe15O28)2",
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"energy": -738.4466786099999,
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"updated_at": "2021-11-28T01:36:53.323000Z",
"spacegroup": 1
},
{
"id": "mp-1217955",
"created_at": "2022-09-04T14:41:07.018793Z",
"structure_string": "Ta11 Co104 B30\n1.0\n-0.000000 0.000000 -10.506877\n10.516653 -5.258005 -5.253439\n-5.257872 -10.515100 5.253439\nTa Co B\n11 104 30\ndirect\n0.250014 0.500000 0.500000 Ta\n0.849949 0.700074 0.900026 Ta\n0.449914 0.900109 0.299931 Ta\n0.050092 0.099891 0.700069 Ta\n0.649997 0.299926 0.099974 Ta\n0.150051 0.299926 0.099974 Ta\n0.749986 0.500000 0.500000 Ta\n0.350003 0.700074 0.900026 Ta\n0.949908 0.900109 0.299931 Ta\n0.550086 0.099891 0.700069 Ta\n0.000000 -0.000000 0.000000 Ta\n0.861233 0.069381 0.791848 Co\n0.464568 0.267991 0.197127 Co\n0.064711 0.467777 0.597199 Co\n0.664877 0.667228 0.996981 Co\n0.266557 0.866615 0.399730 Co\n0.267940 0.535030 0.732384 Co\n0.866543 0.733523 0.133445 Co\n0.467685 0.935194 0.532641 Co\n0.069450 0.138939 0.930662 Co\n0.667426 0.335466 0.332669 Co\n0.935010 0.532628 0.064854 Co\n0.535637 0.732349 0.464972 Co\n0.138789 0.930648 0.861087 Co\n0.733156 0.133439 0.266412 Co\n0.334665 0.332742 0.664600 Co\n0.930641 0.208141 0.069424 Co\n0.532472 0.402838 0.467783 Co\n0.133238 0.600158 0.866633 Co\n0.732629 0.802745 0.268003 Co\n0.332129 0.003067 0.667326 Co\n0.929414 0.535030 0.732384 Co\n0.533379 0.733523 0.133445 Co\n0.129762 0.935194 0.532641 Co\n0.722273 0.138939 0.930662 Co\n0.329777 0.335466 0.332669 Co\n0.464363 0.267651 0.535028 Co\n0.064990 0.467372 0.935146 Co\n0.665335 0.667258 0.335400 Co\n0.266844 0.866561 0.733588 Co\n0.861211 0.069352 0.138913 Co\n0.467528 0.597162 0.532217 Co\n0.069359 0.791859 0.930576 Co\n0.667871 0.996933 0.332674 Co\n0.267371 0.197255 0.731997 Co\n0.866762 0.399842 0.133367 Co\n0.133457 0.266477 0.866555 Co\n0.732060 0.464970 0.267616 Co\n0.332574 0.664534 0.667331 Co\n0.930550 0.861061 0.069338 Co\n0.532315 0.064806 0.467359 Co\n0.597215 0.532628 0.064854 Co\n0.196986 0.732349 0.464972 Co\n0.791650 0.930648 0.861087 Co\n0.399817 0.133439 0.266412 Co\n0.997193 0.332742 0.664600 Co\n0.535432 0.732009 0.802873 Co\n0.138767 0.930619 0.208152 Co\n0.733443 0.133385 0.600270 Co\n0.335123 0.332772 0.003019 Co\n0.935289 0.532223 0.402801 Co\n0.466621 0.266477 0.866555 Co\n0.070586 0.464970 0.267616 Co\n0.670223 0.664534 0.667331 Co\n0.277727 0.861061 0.069338 Co\n0.870239 0.064806 0.467359 Co\n0.803014 0.267651 0.535028 Co\n0.402785 0.467372 0.935146 Co\n0.002807 0.667258 0.335400 Co\n0.600183 0.866561 0.733588 Co\n0.208350 0.069352 0.138913 Co\n0.676584 0.353716 0.939511 Co\n0.276730 0.553526 0.339419 Co\n0.876823 0.753269 0.739358 Co\n0.477203 0.953480 0.139501 Co\n0.076847 0.153397 0.539382 Co\n0.862548 0.260649 0.753250 Co\n0.462556 0.460598 0.153409 Co\n0.062695 0.660581 0.553551 Co\n0.662324 0.860474 0.953446 Co\n0.262874 0.060530 0.353728 Co\n0.769746 0.539402 0.846591 Co\n0.369947 0.739351 0.246750 Co\n0.969676 0.939470 0.646272 Co\n0.569351 0.139526 0.046554 Co\n0.169725 0.339419 0.446449 Co\n0.490836 0.446474 0.660581 Co\n0.090789 0.646284 0.060489 Co\n0.690862 0.846603 0.460618 Co\n0.291182 0.046520 0.860499 Co\n0.890734 0.246731 0.260642 Co\n0.723270 0.446474 0.660581 Co\n0.323416 0.646284 0.060489 Co\n0.923153 0.846603 0.460618 Co\n0.522797 0.046520 0.860499 Co\n0.123177 0.246731 0.260642 Co\n0.537444 0.539402 0.846591 Co\n0.137452 0.739351 0.246750 Co\n0.737126 0.939470 0.646272 Co\n0.337676 0.139526 0.046554 Co\n0.937305 0.339419 0.446449 Co\n0.630053 0.260649 0.753250 Co\n0.230254 0.460598 0.153409 Co\n0.830275 0.660581 0.553551 Co\n0.430649 0.860474 0.953446 Co\n0.030324 0.060530 0.353728 Co\n0.909211 0.353716 0.939511 Co\n0.509164 0.553526 0.339419 Co\n0.109266 0.753269 0.739358 Co\n0.708818 0.953480 0.139501 Co\n0.309138 0.153397 0.539382 Co\n0.599932 0.200226 0.400089 Co\n0.199795 0.400102 0.799693 Co\n0.800205 0.599898 0.200307 Co\n0.400068 0.799774 0.599911 Co\n0.473802 0.400354 0.799816 B\n0.074340 0.599646 0.200184 B\n0.674006 0.799810 0.599722 B\n0.270846 -0.000000 0.000000 B\n0.874095 0.200190 0.400278 B\n0.744993 0.490716 0.980703 B\n0.345577 0.689967 0.381121 B\n0.945854 0.891693 0.783401 B\n0.545238 0.090423 0.180898 B\n0.145196 0.290374 0.580765 B\n0.837533 0.216620 0.891686 B\n0.435551 0.419234 0.290336 B\n0.035557 0.618902 0.690016 B\n0.635596 0.819173 0.090365 B\n0.235711 0.019243 0.490664 B\n0.925660 0.400354 0.799816 B\n0.526198 0.599646 0.200184 B\n0.125905 0.799810 0.599722 B\n0.729154 -0.000000 0.000000 B\n0.325994 0.200190 0.400278 B\n0.654423 0.310033 0.618879 B\n0.255007 0.509284 0.019297 B\n0.854804 0.709626 0.419235 B\n0.454762 0.909577 0.819102 B\n0.054146 0.108307 0.216599 B\n0.564449 0.580766 0.709664 B\n0.162467 0.783380 0.108314 B\n0.764289 0.980757 0.509336 B\n0.364404 0.180827 0.909635 B\n0.964443 0.381098 0.309984 B\n",
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"elements": [
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"Co",
"B"
],
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"density": 9.654124045219035,
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"volume": 1452.3611446582568,
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"formula_full": "Ta11 Co104 B30",
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"energy": -1111.30540572,
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},
{
"id": "mp-568793",
"created_at": "2022-09-04T14:40:25.810285Z",
"structure_string": "Ca28 Ga11\n1.0\n5.280969 0.000000 -0.454217\n-0.077479 7.419125 -0.900806\n0.003484 -0.004672 30.967257\nCa Ga\n28 11\ndirect\n0.817783 0.918460 0.635566 Ca\n0.560004 0.234883 0.120009 Ca\n0.724037 0.253698 0.448073 Ca\n0.637204 0.172746 0.274408 Ca\n0.323933 0.241798 0.647866 Ca\n0.853153 0.566956 0.706306 Ca\n0.543465 0.670486 0.086929 Ca\n0.000000 0.555241 0.000000 Ca\n0.617333 0.594302 0.234665 Ca\n0.917109 0.530224 0.834219 Ca\n0.262192 0.258413 0.524384 Ca\n0.275963 0.805625 0.551927 Ca\n0.903345 0.989621 0.806689 Ca\n0.362796 0.898339 0.725592 Ca\n0.456535 0.583557 0.913071 Ca\n0.676067 0.593932 0.352134 Ca\n0.439996 0.114874 0.879991 Ca\n0.146847 0.860651 0.293695 Ca\n0.096655 0.182932 0.193311 Ca\n0.793980 0.468287 0.587960 Ca\n0.382667 0.359637 0.765335 Ca\n0.500000 0.238900 0.000000 Ca\n0.737808 0.734030 0.475616 Ca\n0.970092 0.929889 0.940184 Ca\n0.082891 0.696005 0.165781 Ca\n0.206020 0.880327 0.412040 Ca\n0.182217 0.282894 0.364434 Ca\n0.029908 0.989706 0.059816 Ca\n0.680182 0.004662 0.360364 Ga\n0.139359 0.448363 0.278718 Ga\n0.772969 0.065024 0.545939 Ga\n0.956496 0.313303 0.912992 Ga\n0.319818 0.644299 0.639636 Ga\n0.860641 0.169644 0.721282 Ga\n0.043504 0.400312 0.087008 Ga\n0.590879 0.931292 0.181757 Ga\n0.409121 0.749535 0.818243 Ga\n0.227031 0.519085 0.454061 Ga\n0.500000 0.832067 0.000000 Ga\n",
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"elements": [
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"formula_full": "Ca28 Ga11",
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}