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{
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"results": [
{
"id": "mp-1221913",
"created_at": "2022-09-04T14:47:06.138677Z",
"structure_string": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78\n1.0\n-0.001022 0.000000 -6.913751\n0.000000 13.433944 0.000000\n16.360366 -6.716972 -3.454467\nNa Mg Mn Be Si Sn O\n6 4 8 12 18 6 78\ndirect\n0.499195 0.500437 0.001393 Na\n0.833775 0.167309 0.333723 Na\n0.166903 0.833719 0.667099 Na\n0.499558 0.000252 0.999610 Na\n0.834138 0.665711 0.331940 Na\n0.166431 0.333287 0.666235 Na\n0.666667 0.712681 0.166667 Mg\n0.000309 0.380320 0.500083 Mg\n0.333024 0.046904 0.833250 Mg\n0.166667 0.453928 0.166667 Mg\n0.499994 0.121706 0.499949 Mn\n0.833339 0.788423 0.833384 Mn\n0.833845 0.545844 0.833678 Mn\n0.166667 0.214778 0.166667 Mn\n0.499488 0.878833 0.499655 Mn\n0.334023 0.286276 0.834068 Mn\n0.666667 0.952510 0.166667 Mn\n0.999310 0.618875 0.499265 Mn\n0.569653 0.204519 0.912795 Be\n0.904672 0.870656 0.245466 Be\n0.235673 0.538002 0.579335 Be\n0.514974 0.707743 0.913265 Be\n0.851423 0.376246 0.246107 Be\n0.181602 0.041078 0.579949 Be\n0.428661 0.791856 0.087867 Be\n0.763680 0.458392 0.420538 Be\n0.097661 0.125334 0.753999 Be\n0.481910 0.296805 0.087226 Be\n0.818359 0.961144 0.420068 Be\n0.151732 0.627797 0.753385 Be\n0.332972 0.501534 0.833795 Si\n0.666667 0.168336 0.166667 Si\n0.000361 0.834405 0.499538 Si\n0.833828 0.331332 0.833614 Si\n0.166667 0.998127 0.166667 Si\n0.499505 0.664384 0.499719 Si\n0.166667 0.666877 0.166667 Si\n0.500001 0.336080 0.500016 Si\n0.833332 0.002731 0.833317 Si\n0.666667 0.499903 0.166667 Si\n0.999946 0.167384 0.500028 Si\n0.333387 0.834023 0.833305 Si\n0.865104 0.750338 0.000787 Si\n0.198458 0.416997 0.333168 Si\n0.531485 0.083241 0.667337 Si\n0.134875 0.250495 0.000165 Si\n0.468229 0.916218 0.332546 Si\n0.801849 0.582572 0.665997 Si\n0.999215 0.500667 0.001700 Sn\n0.331562 0.167238 0.333828 Sn\n0.665356 0.833490 0.667112 Sn\n0.001771 0.000076 0.999505 Sn\n0.334118 0.665634 0.331633 Sn\n0.667978 0.333046 0.666222 Sn\n0.372096 0.718321 0.143397 O\n0.706262 0.385901 0.476926 O\n0.039602 0.052400 0.810071 O\n0.484848 0.425113 0.143400 O\n0.822036 0.090148 0.475137 O\n0.155276 0.756855 0.808527 O\n0.154350 0.552208 0.807939 O\n0.486754 0.218985 0.141302 O\n0.820535 0.885995 0.475075 O\n0.038184 0.255237 0.808192 O\n0.370678 0.921918 0.141498 O\n0.704544 0.588589 0.474637 O\n0.628789 0.280618 0.858696 O\n0.962655 0.947087 0.191835 O\n0.295150 0.613712 0.525142 O\n0.512798 0.577585 0.858258 O\n0.846579 0.244350 0.192031 O\n0.178984 0.910936 0.525395 O\n0.848485 0.448380 0.189933 O\n0.178058 0.114995 0.524807 O\n0.511297 0.781677 0.858196 O\n0.961237 0.741591 0.189936 O\n0.293731 0.408996 0.523263 O\n0.627071 0.075641 0.856407 O\n0.991169 0.851077 0.000218 O\n0.325827 0.518127 0.335052 O\n0.657603 0.184118 0.666844 O\n0.008573 0.149903 0.001227 O\n0.341462 0.816478 0.334681 O\n0.673560 0.483068 0.668229 O\n0.007506 0.349740 0.998281 O\n0.342164 0.017526 0.333115 O\n0.675731 0.683941 0.666490 O\n0.991871 0.648463 0.998652 O\n0.324760 0.315343 0.332106 O\n0.659774 0.981506 0.665105 O\n0.168214 0.545540 0.091667 O\n0.502536 0.214633 0.424311 O\n0.836042 0.881155 0.757658 O\n0.740093 0.546139 0.091631 O\n0.074560 0.213197 0.425192 O\n0.408111 0.879701 0.758389 O\n0.407777 0.380507 0.758307 O\n0.741102 0.047544 0.091306 O\n0.075581 0.714765 0.423897 O\n0.834614 0.375294 0.757589 O\n0.167727 0.042575 0.090969 O\n0.500481 0.708953 0.424177 O\n0.832852 0.451443 0.909156 O\n0.165607 0.118273 0.242365 O\n0.498719 0.784371 0.575744 O\n0.257752 0.457535 0.909436 O\n0.592232 0.122905 0.242028 O\n0.925556 0.788866 0.575026 O\n0.593241 0.621175 0.241703 O\n0.925222 0.287978 0.574944 O\n0.258773 0.954672 0.908141 O\n0.165120 0.620540 0.241667 O\n0.497291 0.290162 0.575675 O\n0.830797 0.956989 0.909022 O\n0.763976 0.710756 0.918068 O\n0.098665 0.379434 0.250921 O\n0.430930 0.043566 0.584469 O\n0.316798 0.206352 0.917070 O\n0.649993 0.872861 0.250008 O\n0.983132 0.538628 0.583906 O\n0.234669 0.295180 0.082413 O\n0.569357 0.959353 0.415265 O\n0.902403 0.625764 0.748864 O\n0.683341 0.789520 0.083326 O\n0.016535 0.455949 0.416263 O\n0.350201 0.121389 0.749427 O\n0.386424 0.748867 0.000399 O\n0.720878 0.415782 0.333398 O\n0.052590 0.082392 0.666968 O\n0.612455 0.249050 0.999935 O\n0.946909 0.915135 0.332934 O\n0.280744 0.582091 0.666366 O\n",
"nsites": 132,
"nelements": 7,
"elements": [
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"Mg",
"Mn",
"Be",
"Si",
"Sn",
"O"
],
"chemical_system": "Be-Mg-Mn-Na-O-Si-Sn",
"density": 3.5499017523894887,
"density_atomic": 0.08686605390593886,
"volume": 1519.5809417443263,
"volume_molar": 6.932674490452798,
"formula_full": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78",
"formula_reduced": "Na3Mg2Mn4Be6Si9(SnO13)3",
"formula_anonymous": "A2B3C3D4E6F9G39",
"energy": -985.49560977,
"energy_per_atom": -7.465875831590909,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -918.56560977,
"band_gap": 0.0712000000000001,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:54.645000Z",
"spacegroup": 5
},
{
"id": "mp-11233",
"created_at": "2022-09-04T14:47:02.792914Z",
"structure_string": "Zr2 Al2\n1.0\n1.677617 -5.477335 0.000000\n1.677617 5.477335 0.000000\n0.000000 0.000000 4.305273\nZr Al\n2 2\ndirect\n0.840030 0.159970 0.250000 Zr\n0.159970 0.840030 0.750000 Zr\n0.571131 0.428869 0.250000 Al\n0.428869 0.571131 0.750000 Al\n",
"nsites": 4,
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"elements": [
"Zr",
"Al"
],
"chemical_system": "Al-Zr",
"density": 4.961626929465305,
"density_atomic": 0.05055535659675495,
"volume": 79.12119049827358,
"volume_molar": 11.911973656984452,
"formula_full": "Zr2 Al2",
"formula_reduced": "ZrAl",
"formula_anonymous": "AB",
"energy": -26.43922609,
"energy_per_atom": -6.6098065225,
"energy_above_hull": null,
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"energy_uncorrected": -26.43922609,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.647000Z",
"spacegroup": 63
},
{
"id": "mp-753159",
"created_at": "2022-09-04T14:47:04.211987Z",
"structure_string": "Li4 Nb2 Fe3 Te3 O16\n1.0\n6.362542 0.000000 0.000000\n3.085842 5.592720 0.000000\n0.124179 0.033131 10.135618\nLi Nb Fe Te O\n4 2 3 3 16\ndirect\n0.328992 0.334307 0.103919 Li\n0.023227 0.028443 0.017955 Li\n0.010599 0.007107 0.491862 Li\n0.668667 0.655107 0.584097 Li\n0.337257 0.332112 0.493220 Nb\n0.646949 0.642663 0.015325 Nb\n0.173224 0.145122 0.787906 Fe\n0.336398 0.824977 0.286357 Fe\n0.825698 0.333609 0.284831 Fe\n0.136714 0.637133 0.797972 Te\n0.659488 0.169312 0.764416 Te\n0.820563 0.818898 0.276496 Te\n0.201289 0.647077 0.425102 O\n0.505778 0.452900 0.652345 O\n0.283777 0.346735 0.901162 O\n0.968482 0.045557 0.674788 O\n0.012144 0.008031 0.198064 O\n0.637548 0.194376 0.410319 O\n0.040447 0.483587 0.663781 O\n0.497412 0.039677 0.651862 O\n0.851388 0.789975 0.909397 O\n0.176683 0.180435 0.416278 O\n0.544302 0.955219 0.156321 O\n0.953650 0.538487 0.155628 O\n0.656326 0.660120 0.382849 O\n0.361695 0.850587 0.923664 O\n0.511475 0.526111 0.145778 O\n0.829531 0.352635 0.920466 O\n",
"nsites": 28,
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"elements": [
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"Nb",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-Li-Nb-O-Te",
"density": 4.6957356050394035,
"density_atomic": 0.07763437448370311,
"volume": 360.664978448145,
"volume_molar": 7.757054526489627,
"formula_full": "Li4 Nb2 Fe3 Te3 O16",
"formula_reduced": "Li4Nb2Fe3Te3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.03344672,
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"updated_at": "2021-11-28T01:37:54.651000Z",
"spacegroup": 1
},
{
"id": "mp-1182751",
"created_at": "2022-09-04T14:47:02.119000Z",
"structure_string": "Ca4 Mn4 Be8 Si20 O68\n1.0\n8.633411 0.000000 0.000000\n0.000000 4.773780 0.000000\n0.000000 4.669290 31.870491\nCa Mn Be Si O\n4 4 8 20 68\ndirect\n0.247055 0.910879 0.083408 Ca\n0.747055 0.089121 0.416592 Ca\n0.752945 0.089121 0.916592 Ca\n0.252945 0.910879 0.583408 Ca\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500597 0.498477 0.056882 Be\n0.000597 0.501523 0.443118 Be\n0.499542 0.612781 0.443282 Be\n0.999542 0.387219 0.056718 Be\n0.499403 0.501523 0.943118 Be\n0.999403 0.498477 0.556882 Be\n0.500458 0.387219 0.556718 Be\n0.000458 0.612781 0.943282 Be\n0.248369 0.502743 0.999135 Si\n0.748369 0.497257 0.500865 Si\n0.751631 0.497257 0.000865 Si\n0.251631 0.502743 0.499135 Si\n0.922413 0.883962 0.228618 Si\n0.422413 0.116038 0.271382 Si\n0.077784 0.341865 0.271291 Si\n0.577784 0.658135 0.228709 Si\n0.077587 0.116038 0.771382 Si\n0.577587 0.883962 0.728618 Si\n0.922216 0.658135 0.728709 Si\n0.422216 0.341865 0.771291 Si\n0.365442 0.376233 0.865838 Si\n0.865442 0.623767 0.634162 Si\n0.634489 0.108734 0.633959 Si\n0.134489 0.891266 0.866041 Si\n0.634558 0.623767 0.134162 Si\n0.134558 0.376233 0.365838 Si\n0.365511 0.891266 0.366041 Si\n0.865511 0.108734 0.133959 Si\n0.356454 0.340242 0.968977 O\n0.856454 0.659758 0.531023 O\n0.639027 0.262216 0.529276 O\n0.139027 0.737784 0.970724 O\n0.643546 0.659758 0.031023 O\n0.143546 0.340242 0.468977 O\n0.360973 0.737784 0.470724 O\n0.860973 0.262216 0.029276 O\n0.350606 0.679890 0.029933 O\n0.850606 0.320110 0.470067 O\n0.645989 0.753324 0.472142 O\n0.145989 0.246676 0.027858 O\n0.649394 0.320110 0.970067 O\n0.149394 0.679890 0.529933 O\n0.354011 0.246676 0.527858 O\n0.854011 0.753324 0.972142 O\n0.443558 0.845874 0.247160 O\n0.943558 0.154126 0.252840 O\n0.556514 0.340288 0.253067 O\n0.056514 0.659712 0.246933 O\n0.556442 0.154126 0.752840 O\n0.056442 0.845874 0.747160 O\n0.443486 0.659712 0.746933 O\n0.943486 0.340288 0.753067 O\n0.249750 0.241147 0.760027 O\n0.749750 0.758853 0.739973 O\n0.750250 0.758853 0.239973 O\n0.250250 0.241147 0.260027 O\n0.250530 0.115574 0.884475 O\n0.750530 0.884426 0.615525 O\n0.749470 0.884426 0.115525 O\n0.249470 0.115574 0.384475 O\n0.249404 0.645537 0.854148 O\n0.749404 0.354463 0.645852 O\n0.750596 0.354463 0.145852 O\n0.250596 0.645537 0.354148 O\n0.446395 0.316893 0.821633 O\n0.946395 0.683107 0.678367 O\n0.553678 0.960183 0.678049 O\n0.053678 0.039817 0.821951 O\n0.553605 0.683107 0.178367 O\n0.053605 0.316893 0.321633 O\n0.446322 0.039817 0.321951 O\n0.946322 0.960183 0.178049 O\n0.508141 0.421288 0.897141 O\n0.008141 0.578712 0.602859 O\n0.492183 0.215920 0.602403 O\n0.992183 0.784080 0.897597 O\n0.491859 0.578712 0.102859 O\n0.991859 0.421288 0.397141 O\n0.507817 0.784080 0.397597 O\n0.007817 0.215920 0.102403 O\n0.466866 0.172888 0.048556 O\n0.966866 0.827112 0.451444 O\n0.529903 0.275827 0.451285 O\n0.029903 0.724173 0.048715 O\n0.533134 0.827112 0.951444 O\n0.033134 0.172888 0.548556 O\n0.470097 0.724173 0.548715 O\n0.970097 0.275827 0.951285 O\n0.285076 0.233818 0.155211 O\n0.785076 0.766182 0.344789 O\n0.714911 0.543846 0.344619 O\n0.214911 0.456154 0.155381 O\n0.714924 0.766182 0.844789 O\n0.214924 0.233818 0.655211 O\n0.285089 0.456154 0.655381 O\n0.785089 0.543846 0.844619 O\n",
"nsites": 104,
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],
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"density": 2.657132953383654,
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"volume": 1313.5105678916339,
"volume_molar": 7.605909163068227,
"formula_full": "Ca4 Mn4 Be8 Si20 O68",
"formula_reduced": "CaMnBe2Si5O17",
"formula_anonymous": "ABC2D5E17",
"energy": -776.59318364,
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"updated_at": "2021-11-28T01:37:54.653000Z",
"spacegroup": 14
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{
"id": "mp-1101892",
"created_at": "2022-09-04T14:47:04.233056Z",
"structure_string": "Ce4 As8\n1.0\n3.994490 0.000000 0.000000\n0.000000 7.084152 0.000000\n0.000000 0.000000 9.840694\nCe As\n4 8\ndirect\n0.250000 0.304075 0.145383 Ce\n0.250000 0.804075 0.354617 Ce\n0.750000 0.695925 0.854617 Ce\n0.750000 0.195925 0.645383 Ce\n0.250000 0.393569 0.452164 As\n0.250000 0.893569 0.047836 As\n0.750000 0.606431 0.547836 As\n0.750000 0.106431 0.952164 As\n0.750000 0.615161 0.170648 As\n0.750000 0.115161 0.329352 As\n0.250000 0.384839 0.829352 As\n0.250000 0.884839 0.670648 As\n",
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],
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"formula_full": "Ce4 As8",
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{
"id": "mp-1114087",
"created_at": "2022-09-04T14:47:07.247217Z",
"structure_string": "Cs2 Na1 Ta1 F6\n1.0\n-3.101772 3.330843 4.491196\n3.101772 -3.330843 4.491196\n3.101772 3.330843 -4.491196\nCs Na Ta F\n2 1 1 6\ndirect\n0.743474 0.743474 0.000000 Cs\n0.256526 0.256526 0.000000 Cs\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ta\n0.748258 0.786556 0.534815 F\n0.251742 0.786556 0.038298 F\n0.251742 0.213444 0.465185 F\n0.268027 0.768027 0.500000 F\n0.731973 0.231973 0.500000 F\n0.748258 0.213444 0.961702 F\n",
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"formula_full": "Cs2 Na1 Ta1 F6",
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{
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{
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{
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{
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"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.699145 -0.095168 -0.457800\n2.517350 8.512653 -0.288158\n0.028169 1.031282 9.999103\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.802098 0.098344 0.194904 Li\n0.478652 0.372393 0.366277 Ta\n0.518017 0.637218 0.641937 Ta\n0.898481 0.817615 0.999461 Te\n0.081445 0.188141 0.987966 Te\n0.175865 0.902343 0.142550 Te\n0.810249 0.103372 0.845620 Te\n0.464171 0.167651 0.172454 Br\n0.609261 0.519756 0.193287 Br\n0.163195 0.535172 0.279835 Br\n0.804934 0.192198 0.426022 Br\n0.676935 0.781667 0.491903 Br\n0.353107 0.199860 0.513604 Br\n0.210195 0.807320 0.570110 Br\n0.840056 0.456334 0.726754 Br\n0.396978 0.474116 0.806510 Br\n0.538185 0.832287 0.826259 Br\n0.503178 0.499924 0.502042 O\n",
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{
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"structure_string": "Co4 Ni8 O16\n1.0\n5.876057 0.000000 0.000000\n0.000000 5.040460 0.000000\n0.000000 4.690699 9.497526\nCo Ni O\n4 8 16\ndirect\n0.357289 0.205500 0.028527 Co\n0.857289 0.794500 0.471473 Co\n0.142711 0.205500 0.528527 Co\n0.642711 0.794500 0.971473 Co\n0.369732 0.781997 0.470416 Ni\n0.880202 0.492153 0.751793 Ni\n0.869732 0.218003 0.029584 Ni\n0.380202 0.507847 0.748207 Ni\n0.619798 0.492153 0.251793 Ni\n0.130268 0.781997 0.970416 Ni\n0.119798 0.507847 0.248207 Ni\n0.630268 0.218003 0.529584 Ni\n0.632871 0.050817 0.375401 O\n0.378100 0.476666 0.113075 O\n0.132684 0.497541 0.887268 O\n0.110774 0.062717 0.384733 O\n0.610774 0.937283 0.115267 O\n0.632684 0.502459 0.612732 O\n0.878100 0.523334 0.386925 O\n0.132871 0.949183 0.124599 O\n0.867129 0.050817 0.875401 O\n0.121900 0.476666 0.613075 O\n0.367316 0.497541 0.387268 O\n0.389226 0.062717 0.884733 O\n0.889226 0.937283 0.615267 O\n0.867316 0.502459 0.112732 O\n0.621900 0.523334 0.886925 O\n0.367129 0.949183 0.624599 O\n",
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]
}