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{
"count": 146323,
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"results": [
{
"id": "mp-14555",
"created_at": "2022-09-04T14:47:23.737123Z",
"structure_string": "La4 Cd4 B20 O40\n1.0\n7.987936 0.000000 0.000000\n0.000000 8.883344 0.000000\n0.000000 8.711299 9.706182\nLa Cd B O\n4 4 20 40\ndirect\n0.177360 0.957866 0.235008 La\n0.677360 0.042134 0.264992 La\n0.822640 0.042134 0.764992 La\n0.322640 0.957866 0.735008 La\n0.408974 0.485417 0.124048 Cd\n0.908974 0.514583 0.375952 Cd\n0.591026 0.514583 0.875952 Cd\n0.091026 0.485417 0.624048 Cd\n0.578415 0.661171 0.254804 B\n0.173856 0.525344 0.907253 B\n0.673856 0.474656 0.592747 B\n0.826144 0.474656 0.092747 B\n0.326144 0.525344 0.407253 B\n0.895223 0.854078 0.497289 B\n0.395223 0.145922 0.002711 B\n0.104777 0.145922 0.502711 B\n0.604777 0.854078 0.997289 B\n0.078415 0.338829 0.245196 B\n0.421585 0.338829 0.745196 B\n0.921585 0.661171 0.754804 B\n0.326821 0.084213 0.400377 B\n0.826821 0.915787 0.099623 B\n0.673179 0.915787 0.599623 B\n0.173179 0.084213 0.900377 B\n0.529604 0.275470 0.442477 B\n0.029604 0.724530 0.057523 B\n0.470396 0.724530 0.557523 B\n0.970396 0.275470 0.942477 B\n0.212919 0.196217 0.275397 O\n0.671140 0.420532 0.078371 O\n0.171140 0.579468 0.421629 O\n0.328860 0.579468 0.921629 O\n0.828860 0.420532 0.578371 O\n0.444492 0.123156 0.112450 O\n0.944492 0.876844 0.387550 O\n0.555508 0.876844 0.887550 O\n0.712919 0.803783 0.224603 O\n0.055508 0.123156 0.612450 O\n0.287081 0.196217 0.775397 O\n0.787081 0.803783 0.724603 O\n0.534775 0.707941 0.125260 O\n0.034775 0.292059 0.374740 O\n0.465225 0.292059 0.874740 O\n0.965225 0.707941 0.625260 O\n0.424777 0.687588 0.304309 O\n0.924777 0.312412 0.195691 O\n0.575223 0.312412 0.695691 O\n0.075223 0.687588 0.804309 O\n0.640296 0.451684 0.357063 O\n0.140296 0.548316 0.142937 O\n0.359704 0.548316 0.642937 O\n0.859704 0.451684 0.857063 O\n0.468059 0.223155 0.361245 O\n0.968059 0.776845 0.138755 O\n0.531941 0.776845 0.638755 O\n0.031941 0.223155 0.861245 O\n0.390585 0.905170 0.424174 O\n0.890585 0.094830 0.075826 O\n0.609415 0.094830 0.575826 O\n0.119563 0.328714 0.985671 O\n0.232207 0.023833 0.519942 O\n0.732207 0.976167 0.980058 O\n0.767793 0.976167 0.480058 O\n0.267793 0.023833 0.019942 O\n0.380437 0.328714 0.485671 O\n0.880437 0.671286 0.014329 O\n0.619563 0.671286 0.514329 O\n0.109415 0.905170 0.924174 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"La",
"Cd",
"B",
"O"
],
"chemical_system": "B-Cd-La-O",
"density": 4.487906053901303,
"density_atomic": 0.09873006558071971,
"volume": 688.7466305226402,
"volume_molar": 6.099601701445664,
"formula_full": "La4 Cd4 B20 O40",
"formula_reduced": "LaCd(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -552.87583812,
"energy_per_atom": -8.13052703117647,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -525.39583812,
"band_gap": 4.211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.056000Z",
"spacegroup": 14
},
{
"id": "mp-571165",
"created_at": "2022-09-04T14:39:25.743528Z",
"structure_string": "Dy8 Fe56 C4\n1.0\n8.724923 0.000000 0.000000\n0.000000 8.724923 0.000000\n0.000000 0.000000 11.715355\nDy Fe C\n8 56 4\ndirect\n0.355713 0.355713 0.500000 Dy\n0.644287 0.644287 0.500000 Dy\n0.241075 0.758925 0.500000 Dy\n0.758925 0.241075 0.500000 Dy\n0.258925 0.258925 0.000000 Dy\n0.855713 0.144287 0.000000 Dy\n0.741075 0.741075 0.000000 Dy\n0.144287 0.855713 0.000000 Dy\n0.225538 0.563980 0.879752 Fe\n0.464657 0.857922 0.675382 Fe\n0.936020 0.725538 0.379752 Fe\n0.596989 0.403011 0.296145 Fe\n0.684592 0.684592 0.754609 Fe\n0.436020 0.774462 0.879752 Fe\n0.684592 0.684592 0.245391 Fe\n0.964657 0.642078 0.175382 Fe\n0.142078 0.535343 0.675382 Fe\n0.063980 0.274462 0.620248 Fe\n0.500000 0.500000 0.108065 Fe\n0.642078 0.964657 0.824618 Fe\n0.725538 0.936020 0.620248 Fe\n0.035343 0.357922 0.824618 Fe\n0.142078 0.535343 0.324618 Fe\n0.315408 0.315408 0.754609 Fe\n0.857922 0.464657 0.324618 Fe\n0.903011 0.903011 0.796145 Fe\n0.815408 0.184592 0.254609 Fe\n0.774462 0.436020 0.120248 Fe\n0.596989 0.403011 0.703855 Fe\n0.274462 0.063980 0.379752 Fe\n0.500000 0.500000 0.891935 Fe\n0.357922 0.035343 0.824618 Fe\n0.403011 0.596989 0.296145 Fe\n0.964657 0.642078 0.824618 Fe\n0.225538 0.563980 0.120248 Fe\n0.000000 0.000000 0.608065 Fe\n0.357922 0.035343 0.175382 Fe\n0.274462 0.063980 0.620248 Fe\n0.857922 0.464657 0.675382 Fe\n0.563980 0.225538 0.120248 Fe\n0.563980 0.225538 0.879752 Fe\n0.903011 0.903011 0.203855 Fe\n0.096989 0.096989 0.796145 Fe\n0.184592 0.815408 0.254609 Fe\n0.464657 0.857922 0.324618 Fe\n0.000000 0.500000 0.500000 Fe\n0.725538 0.936020 0.379752 Fe\n0.774462 0.436020 0.879752 Fe\n0.000000 0.000000 0.391935 Fe\n0.500000 0.000000 0.500000 Fe\n0.315408 0.315408 0.245391 Fe\n0.063980 0.274462 0.379752 Fe\n0.436020 0.774462 0.120248 Fe\n0.642078 0.964657 0.175382 Fe\n0.535343 0.142078 0.675382 Fe\n0.096989 0.096989 0.203855 Fe\n0.035343 0.357922 0.175382 Fe\n0.000000 0.500000 0.000000 Fe\n0.535343 0.142078 0.324618 Fe\n0.184592 0.815408 0.745391 Fe\n0.936020 0.725538 0.620248 Fe\n0.403011 0.596989 0.703855 Fe\n0.815408 0.184592 0.745391 Fe\n0.500000 0.000000 0.000000 Fe\n0.627076 0.372924 0.000000 C\n0.127076 0.127076 0.500000 C\n0.372924 0.627076 0.000000 C\n0.872924 0.872924 0.500000 C\n",
"nsites": 68,
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"elements": [
"Dy",
"Fe",
"C"
],
"chemical_system": "C-Dy-Fe",
"density": 8.332948277362762,
"density_atomic": 0.07624831553948112,
"volume": 891.8229802045898,
"volume_molar": 7.898063999698137,
"formula_full": "Dy8 Fe56 C4",
"formula_reduced": "Dy2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -552.87711508,
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"energy_uncorrected": -552.87711508,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 120.1574933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.950000Z",
"spacegroup": 136
},
{
"id": "mp-559771",
"created_at": "2022-09-04T14:43:54.742080Z",
"structure_string": "Pr24 O44\n1.0\n12.157310 0.000000 0.000000\n0.000000 6.967517 0.000000\n0.000000 2.414169 13.199126\nPr O\n24 44\ndirect\n0.665822 0.359447 0.377389 Pr\n0.350256 0.872562 0.875077 Pr\n0.165822 0.640553 0.122611 Pr\n0.670350 0.585025 0.623628 Pr\n0.834178 0.359447 0.877389 Pr\n0.850256 0.127438 0.624923 Pr\n0.149744 0.872562 0.375077 Pr\n0.334178 0.640553 0.622611 Pr\n0.000213 0.622550 0.630376 Pr\n0.499787 0.622550 0.130376 Pr\n0.985813 0.864072 0.883673 Pr\n0.500213 0.377450 0.869624 Pr\n0.999787 0.377450 0.369624 Pr\n0.014187 0.135928 0.116327 Pr\n0.829717 0.863682 0.395514 Pr\n0.670283 0.863682 0.895514 Pr\n0.329650 0.414975 0.376372 Pr\n0.170283 0.136318 0.604486 Pr\n0.329717 0.136318 0.104486 Pr\n0.170350 0.414975 0.876372 Pr\n0.829650 0.585025 0.123628 Pr\n0.514187 0.864072 0.383673 Pr\n0.649744 0.127438 0.124923 Pr\n0.485813 0.135928 0.616327 Pr\n0.837520 0.424215 0.693415 O\n0.169079 0.336728 0.056889 O\n0.832682 0.586632 0.303540 O\n0.831394 0.265982 0.071803 O\n0.662483 0.190786 0.937697 O\n0.488073 0.184999 0.425107 O\n0.830921 0.663272 0.943111 O\n0.672487 0.810990 0.079440 O\n0.172487 0.189010 0.420560 O\n0.821943 0.043200 0.807224 O\n0.327513 0.189010 0.920560 O\n0.678057 0.043200 0.307224 O\n0.011927 0.184999 0.925107 O\n0.162480 0.575785 0.306585 O\n0.332682 0.413368 0.196460 O\n0.519921 0.051828 0.800511 O\n0.178057 0.956800 0.192776 O\n0.004993 0.318795 0.559566 O\n0.167318 0.413368 0.696460 O\n0.501238 0.565942 0.314655 O\n0.321943 0.956800 0.692776 O\n0.669079 0.663272 0.443111 O\n0.668606 0.265982 0.571803 O\n0.998762 0.565942 0.814655 O\n0.667318 0.586632 0.803540 O\n0.988073 0.815001 0.074893 O\n0.337517 0.809214 0.062303 O\n0.662480 0.424215 0.193415 O\n0.168606 0.734018 0.928197 O\n0.504993 0.681205 0.940434 O\n0.995007 0.681205 0.440434 O\n0.827513 0.810990 0.579440 O\n0.330921 0.336728 0.556889 O\n0.162483 0.809214 0.562303 O\n0.511927 0.815001 0.574893 O\n0.495007 0.318795 0.059566 O\n0.019921 0.948172 0.699489 O\n0.498762 0.434058 0.685345 O\n0.331394 0.734018 0.428197 O\n0.980079 0.051828 0.300511 O\n0.837517 0.190786 0.437697 O\n0.001238 0.434058 0.185345 O\n0.337520 0.575785 0.806585 O\n0.480079 0.948172 0.199489 O\n",
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"elements": [
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"density": 6.068214858124068,
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"volume": 1118.0486528355411,
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"formula_full": "Pr24 O44",
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"updated_at": "2021-11-28T01:36:20.175000Z",
"spacegroup": 14
},
{
"id": "mp-695154",
"created_at": "2022-09-04T14:41:06.185878Z",
"structure_string": "Na7 Bi3 P12 Pb10 O48\n1.0\n9.788399 0.000000 0.000000\n-4.827525 8.547163 0.000000\n-0.070056 -0.131200 14.390411\nNa Bi P Pb O\n7 3 12 10 48\ndirect\n0.665571 0.327654 0.497140 Na\n0.665425 0.325996 0.998312 Na\n0.266669 0.261489 0.866283 Na\n0.326044 0.649404 0.258216 Na\n0.338410 0.663159 0.737640 Na\n0.324583 0.650977 0.504287 Na\n0.271916 0.280056 0.388241 Na\n0.645089 0.326040 0.256183 Bi\n0.642956 0.324407 0.755826 Bi\n0.307377 0.632421 0.003650 Bi\n0.608567 0.012897 0.121105 P\n0.619829 0.021036 0.623717 P\n0.402659 0.371564 0.121128 P\n0.397238 0.367813 0.626887 P\n0.011775 0.387267 0.369913 P\n0.020993 0.398187 0.875077 P\n0.965362 0.580973 0.122974 P\n0.968596 0.593200 0.624785 P\n0.594784 0.620932 0.370770 P\n0.582389 0.613242 0.875527 P\n0.372103 0.974036 0.369795 P\n0.370657 0.973680 0.873746 P\n0.734928 0.991978 0.377603 Pb\n0.724897 0.983805 0.867646 Pb\n0.980391 0.239115 0.129344 Pb\n0.002743 0.262511 0.616694 Pb\n0.993500 0.726887 0.867567 Pb\n0.999770 0.733136 0.376346 Pb\n0.248458 0.999436 0.120889 Pb\n0.253858 0.986459 0.616088 Pb\n0.742384 0.737183 0.123724 Pb\n0.727417 0.732708 0.616629 Pb\n0.329152 0.250953 0.041173 O\n0.313534 0.238195 0.551743 O\n0.371722 0.282892 0.215472 O\n0.388991 0.284437 0.722433 O\n0.515837 0.106735 0.128578 O\n0.526660 0.115525 0.621146 O\n0.486107 0.155137 0.367388 O\n0.495698 0.151929 0.874320 O\n0.714986 0.069982 0.034255 O\n0.722032 0.069382 0.207542 O\n0.737699 0.075908 0.541254 O\n0.724222 0.084668 0.713588 O\n0.587420 0.466194 0.113079 O\n0.580435 0.461888 0.608060 O\n0.844705 0.351551 0.876470 O\n0.830338 0.328629 0.365827 O\n0.647786 0.496440 0.870153 O\n0.659485 0.501588 0.366953 O\n0.866895 0.397016 0.123882 O\n0.876510 0.409713 0.614915 O\n0.068486 0.343131 0.280383 O\n0.055050 0.299335 0.806893 O\n0.048995 0.309128 0.452119 O\n0.083255 0.388078 0.975502 O\n0.920659 0.666420 0.543299 O\n0.919338 0.645148 0.037401 O\n0.912152 0.636749 0.210598 O\n0.896111 0.627348 0.714076 O\n0.104076 0.569600 0.383240 O\n0.122533 0.581080 0.855704 O\n0.338266 0.489079 0.120975 O\n0.326552 0.475774 0.630881 O\n0.143866 0.637526 0.124569 O\n0.145302 0.658352 0.629124 O\n0.418667 0.539784 0.385623 O\n0.401416 0.523745 0.887341 O\n0.264200 0.912232 0.282834 O\n0.258173 0.934268 0.453649 O\n0.241662 0.940478 0.799812 O\n0.284938 0.916005 0.968468 O\n0.496710 0.834827 0.120615 O\n0.507894 0.845300 0.620987 O\n0.466852 0.886309 0.381098 O\n0.454052 0.875705 0.854416 O\n0.643579 0.723189 0.281551 O\n0.630385 0.718099 0.788000 O\n0.652623 0.726286 0.960892 O\n0.684651 0.740615 0.451984 O\n",
"nsites": 80,
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"elements": [
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"Bi",
"P",
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"O"
],
"chemical_system": "Bi-Na-O-P-Pb",
"density": 5.516336695832949,
"density_atomic": 0.06644818743701011,
"volume": 1203.9455564658765,
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"formula_full": "Na7 Bi3 P12 Pb10 O48",
"formula_reduced": "Na7Bi3P12(Pb5O24)2",
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"energy": -552.90025505,
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},
{
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}