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{
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{
"id": "mp-1185597",
"created_at": "2022-09-04T14:45:09.491884Z",
"structure_string": "Mg149 Ga1\n1.0\n13.768887 -7.949475 0.000000\n-0.000000 15.898949 -0.000000\n0.000000 0.000000 15.541426\nMg Ga\n149 1\ndirect\n0.198112 0.000896 0.000000 Mg\n0.802784 0.000896 0.000000 Mg\n0.198112 0.197215 0.000000 Mg\n0.999104 0.197215 0.000000 Mg\n0.399215 0.199608 0.000000 Mg\n0.800392 0.199608 0.000000 Mg\n0.599899 0.199797 0.000000 Mg\n0.199250 0.398499 0.000000 Mg\n0.399485 0.399543 0.000000 Mg\n0.000059 0.399543 0.000000 Mg\n0.599899 0.400101 0.000000 Mg\n0.800203 0.400101 0.000000 Mg\n0.199770 0.599886 0.000000 Mg\n0.400114 0.599886 0.000000 Mg\n0.600457 0.600515 0.000000 Mg\n0.000059 0.600515 0.000000 Mg\n0.800392 0.600785 0.000000 Mg\n0.400114 0.800230 0.000000 Mg\n0.199250 0.800750 0.000000 Mg\n0.601500 0.800750 0.000000 Mg\n0.802784 0.801887 0.000000 Mg\n0.999104 0.801888 0.000000 Mg\n0.399485 0.999941 0.000000 Mg\n0.600457 0.999942 0.000000 Mg\n0.065732 0.131463 0.164720 Mg\n0.868537 0.934268 0.164720 Mg\n0.065732 0.934268 0.164720 Mg\n0.266134 0.332417 0.166085 Mg\n0.066284 0.332417 0.166085 Mg\n0.066284 0.733866 0.166085 Mg\n0.667583 0.733866 0.166085 Mg\n0.266134 0.933716 0.166085 Mg\n0.667583 0.933717 0.166085 Mg\n0.666582 0.133277 0.166447 Mg\n0.466696 0.133278 0.166447 Mg\n0.466696 0.333418 0.166447 Mg\n0.866722 0.333418 0.166447 Mg\n0.866722 0.533303 0.166447 Mg\n0.666582 0.533304 0.166447 Mg\n0.666667 0.333333 0.166595 Mg\n0.466670 0.533329 0.166371 Mg\n0.066658 0.533330 0.166371 Mg\n0.466670 0.933342 0.166371 Mg\n0.266512 0.533025 0.166554 Mg\n0.266512 0.733488 0.166554 Mg\n0.466975 0.733488 0.166554 Mg\n0.866343 0.133656 0.167112 Mg\n0.267313 0.133657 0.167112 Mg\n0.866343 0.732687 0.167112 Mg\n0.000000 0.000000 0.332622 Mg\n0.199414 0.999830 0.333133 Mg\n0.800416 0.999830 0.333133 Mg\n0.000169 0.199584 0.333133 Mg\n0.199414 0.199584 0.333133 Mg\n0.800416 0.800585 0.333133 Mg\n0.000169 0.800586 0.333133 Mg\n0.199924 0.399848 0.333038 Mg\n0.199924 0.800076 0.333038 Mg\n0.600152 0.800076 0.333038 Mg\n0.600270 0.999992 0.333141 Mg\n0.399722 0.999992 0.333141 Mg\n0.399722 0.399730 0.333141 Mg\n0.000008 0.399730 0.333141 Mg\n0.600270 0.600278 0.333141 Mg\n0.000008 0.600277 0.333141 Mg\n0.600031 0.200063 0.333107 Mg\n0.600031 0.399969 0.333107 Mg\n0.799937 0.399969 0.333107 Mg\n0.800052 0.199948 0.333285 Mg\n0.399897 0.199948 0.333285 Mg\n0.800052 0.600104 0.333285 Mg\n0.200048 0.600024 0.333225 Mg\n0.399976 0.600024 0.333225 Mg\n0.399976 0.799951 0.333225 Mg\n0.066502 0.133002 0.500000 Mg\n0.866796 0.133204 0.500000 Mg\n0.266410 0.133204 0.500000 Mg\n0.466693 0.133220 0.500000 Mg\n0.666528 0.133220 0.500000 Mg\n0.066409 0.333039 0.500000 Mg\n0.266631 0.333039 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866781 0.333473 0.500000 Mg\n0.466693 0.333473 0.500000 Mg\n0.866781 0.533307 0.500000 Mg\n0.666528 0.533307 0.500000 Mg\n0.266523 0.533045 0.500000 Mg\n0.066499 0.533250 0.500000 Mg\n0.466750 0.533250 0.500000 Mg\n0.466955 0.733477 0.500000 Mg\n0.266523 0.733478 0.500000 Mg\n0.666961 0.733369 0.500000 Mg\n0.066409 0.733369 0.500000 Mg\n0.866796 0.733591 0.500000 Mg\n0.466750 0.933500 0.500000 Mg\n0.866998 0.933499 0.500000 Mg\n0.066502 0.933499 0.500000 Mg\n0.266631 0.933592 0.500000 Mg\n0.666961 0.933592 0.500000 Mg\n0.200048 0.600024 0.666774 Mg\n0.399976 0.600024 0.666774 Mg\n0.399976 0.799951 0.666774 Mg\n0.800052 0.199948 0.666715 Mg\n0.399897 0.199948 0.666715 Mg\n0.800052 0.600104 0.666715 Mg\n0.600031 0.200063 0.666893 Mg\n0.600031 0.399969 0.666893 Mg\n0.799937 0.399969 0.666893 Mg\n0.600270 0.999992 0.666859 Mg\n0.399722 0.999992 0.666859 Mg\n0.399722 0.399730 0.666859 Mg\n0.000008 0.399730 0.666859 Mg\n0.600270 0.600278 0.666859 Mg\n0.000008 0.600277 0.666859 Mg\n0.199924 0.399848 0.666962 Mg\n0.199924 0.800076 0.666962 Mg\n0.600152 0.800076 0.666962 Mg\n0.199414 0.999830 0.666867 Mg\n0.800416 0.999830 0.666867 Mg\n0.000169 0.199584 0.666867 Mg\n0.199414 0.199584 0.666867 Mg\n0.800416 0.800585 0.666867 Mg\n0.000169 0.800586 0.666867 Mg\n0.000000 0.000000 0.667378 Mg\n0.866343 0.133656 0.832888 Mg\n0.267313 0.133657 0.832888 Mg\n0.866343 0.732687 0.832888 Mg\n0.266512 0.533025 0.833446 Mg\n0.266512 0.733488 0.833446 Mg\n0.466975 0.733488 0.833446 Mg\n0.466670 0.533329 0.833629 Mg\n0.066658 0.533330 0.833629 Mg\n0.466670 0.933342 0.833629 Mg\n0.666667 0.333333 0.833405 Mg\n0.666582 0.133277 0.833552 Mg\n0.466696 0.133278 0.833552 Mg\n0.466696 0.333418 0.833552 Mg\n0.866722 0.333418 0.833552 Mg\n0.866722 0.533303 0.833552 Mg\n0.666582 0.533304 0.833552 Mg\n0.266134 0.332417 0.833915 Mg\n0.066284 0.332417 0.833915 Mg\n0.066284 0.733866 0.833915 Mg\n0.667583 0.733866 0.833915 Mg\n0.266134 0.933716 0.833915 Mg\n0.667583 0.933717 0.833915 Mg\n0.065732 0.131463 0.835280 Mg\n0.868537 0.934268 0.835280 Mg\n0.065732 0.934268 0.835280 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 1.8015851473072235,
"density_atomic": 0.044089293762673856,
"volume": 3402.1864992310334,
"volume_molar": 13.658963993427278,
"formula_full": "Mg149 Ga1",
"formula_reduced": "Mg149Ga",
"formula_anonymous": "AB149",
"energy": -245.82917071,
"energy_per_atom": -1.6388611380666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.82917071,
"band_gap": 0.4813999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.083000Z",
"spacegroup": 187
},
{
"id": "mp-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
"energy_per_atom": -7.6689860322,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
},
{
"id": "mp-1185556",
"created_at": "2022-09-04T14:44:21.549985Z",
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"nsites": 150,
"nelements": 2,
"elements": [
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"chemical_system": "H-Mg",
"density": 1.745726606305597,
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"updated_at": "2021-11-28T01:36:32.232000Z",
"spacegroup": 187
},
{
"id": "mp-1208709",
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"elements": [
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"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
"volume": 1385.047479111751,
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"formula_full": "Tb20 B40 O90",
"formula_reduced": "Tb2B4O9",
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"updated_at": "2021-11-28T01:36:45.518000Z",
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},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0122616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"id": "mp-1185513",
"created_at": "2022-09-04T14:44:50.030522Z",
"structure_string": "Hf1 Mg149\n1.0\n13.810303 -7.973386 -0.000000\n0.000000 15.946771 0.000000\n0.000000 -0.000000 15.598717\nHf Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Hf\n0.601437 0.000105 -0.000000 Mg\n0.398667 0.000105 -0.000000 Mg\n0.197327 0.198634 -0.000000 Mg\n0.001307 0.198634 0.000000 Mg\n0.599772 0.199544 0.000000 Mg\n0.799736 0.200264 -0.000000 Mg\n0.400529 0.200265 -0.000000 Mg\n0.398667 0.398563 0.000000 Mg\n0.999895 0.398563 0.000000 Mg\n0.599772 0.400227 -0.000000 Mg\n0.800456 0.400227 -0.000000 Mg\n0.200513 0.401025 0.000000 Mg\n0.799736 0.599471 0.000000 Mg\n0.400021 0.599978 -0.000000 Mg\n0.199956 0.599979 0.000000 Mg\n0.999895 0.601333 0.000000 Mg\n0.601437 0.601333 -0.000000 Mg\n0.598975 0.799488 -0.000000 Mg\n0.200513 0.799488 -0.000000 Mg\n0.400021 0.800044 0.000000 Mg\n0.801367 0.802673 0.000000 Mg\n0.001307 0.802673 0.000000 Mg\n0.801367 0.998693 0.000000 Mg\n0.197327 0.998694 0.000000 Mg\n0.066047 0.132094 0.164727 Mg\n0.867907 0.933953 0.164727 Mg\n0.066047 0.933953 0.164727 Mg\n0.265494 0.132747 0.165376 Mg\n0.867253 0.132747 0.165376 Mg\n0.867253 0.734506 0.165376 Mg\n0.666666 0.333333 0.166184 Mg\n0.465924 0.133045 0.166566 Mg\n0.667120 0.133045 0.166566 Mg\n0.465924 0.332880 0.166566 Mg\n0.866955 0.332880 0.166566 Mg\n0.667120 0.534075 0.166566 Mg\n0.866955 0.534076 0.166566 Mg\n0.066646 0.533323 0.166766 Mg\n0.466677 0.533323 0.166766 Mg\n0.466677 0.933355 0.166766 Mg\n0.266697 0.334278 0.166947 Mg\n0.067580 0.334278 0.166947 Mg\n0.665721 0.733302 0.166947 Mg\n0.067580 0.733303 0.166947 Mg\n0.665721 0.932420 0.166947 Mg\n0.266697 0.932420 0.166947 Mg\n0.266953 0.533906 0.167080 Mg\n0.266953 0.733047 0.167080 Mg\n0.466094 0.733047 0.167080 Mg\n0.199672 0.199899 0.332313 Mg\n0.000228 0.199900 0.332313 Mg\n0.000228 0.800328 0.332313 Mg\n0.800101 0.800329 0.332313 Mg\n0.199672 0.999772 0.332313 Mg\n0.800101 0.999772 0.332313 Mg\n0.599952 0.199904 0.332883 Mg\n0.599952 0.400048 0.332883 Mg\n0.800096 0.400048 0.332883 Mg\n0.800107 0.199893 0.333165 Mg\n0.399787 0.199893 0.333165 Mg\n0.800107 0.600214 0.333165 Mg\n0.600060 0.000101 0.333378 Mg\n0.400042 0.000101 0.333378 Mg\n0.999899 0.399940 0.333378 Mg\n0.400042 0.399940 0.333378 Mg\n0.600060 0.599959 0.333378 Mg\n0.999899 0.599959 0.333378 Mg\n0.400065 0.599934 0.333635 Mg\n0.199869 0.599935 0.333635 Mg\n0.400065 0.800131 0.333635 Mg\n0.200211 0.400421 0.333935 Mg\n0.200211 0.799789 0.333935 Mg\n0.599579 0.799789 0.333935 Mg\n-0.000000 -0.000000 0.334354 Mg\n0.866727 0.133273 0.500000 Mg\n0.266546 0.133273 0.500000 Mg\n0.066758 0.133516 0.500000 Mg\n0.467012 0.134098 0.500000 Mg\n0.667085 0.134098 0.500000 Mg\n0.865902 0.332914 0.500000 Mg\n0.467012 0.332915 0.500000 Mg\n0.266630 0.333091 0.500000 Mg\n0.066460 0.333091 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.667085 0.532988 0.500000 Mg\n0.865902 0.532988 0.500000 Mg\n0.065765 0.532883 0.500000 Mg\n0.467117 0.532883 0.500000 Mg\n0.266567 0.533136 0.500000 Mg\n0.066460 0.733370 0.500000 Mg\n0.666910 0.733370 0.500000 Mg\n0.466864 0.733433 0.500000 Mg\n0.266567 0.733433 0.500000 Mg\n0.866727 0.733454 0.500000 Mg\n0.066758 0.933242 0.500000 Mg\n0.866484 0.933242 0.500000 Mg\n0.266630 0.933540 0.500000 Mg\n0.666910 0.933540 0.500000 Mg\n0.467117 0.934234 0.500000 Mg\n-0.000000 -0.000000 0.665646 Mg\n0.200211 0.400421 0.666066 Mg\n0.200211 0.799789 0.666066 Mg\n0.599579 0.799789 0.666066 Mg\n0.400065 0.599934 0.666365 Mg\n0.199869 0.599935 0.666365 Mg\n0.400065 0.800131 0.666365 Mg\n0.600060 0.000101 0.666622 Mg\n0.400042 0.000101 0.666622 Mg\n0.999899 0.399940 0.666622 Mg\n0.400042 0.399940 0.666622 Mg\n0.600060 0.599959 0.666622 Mg\n0.999899 0.599959 0.666622 Mg\n0.800107 0.199893 0.666835 Mg\n0.399787 0.199893 0.666835 Mg\n0.800107 0.600214 0.666835 Mg\n0.599952 0.199904 0.667117 Mg\n0.599952 0.400048 0.667117 Mg\n0.800096 0.400048 0.667117 Mg\n0.199672 0.199899 0.667686 Mg\n0.000228 0.199900 0.667686 Mg\n0.000228 0.800328 0.667686 Mg\n0.800101 0.800329 0.667686 Mg\n0.199672 0.999772 0.667686 Mg\n0.800101 0.999772 0.667686 Mg\n0.266953 0.533906 0.832920 Mg\n0.266953 0.733047 0.832920 Mg\n0.466094 0.733047 0.832920 Mg\n0.266697 0.334278 0.833053 Mg\n0.067580 0.334278 0.833053 Mg\n0.665721 0.733302 0.833053 Mg\n0.067580 0.733303 0.833053 Mg\n0.665721 0.932420 0.833053 Mg\n0.266697 0.932420 0.833053 Mg\n0.066646 0.533323 0.833235 Mg\n0.466677 0.533323 0.833235 Mg\n0.466677 0.933355 0.833235 Mg\n0.465924 0.133045 0.833435 Mg\n0.667120 0.133045 0.833435 Mg\n0.465924 0.332880 0.833435 Mg\n0.866955 0.332880 0.833435 Mg\n0.667120 0.534075 0.833435 Mg\n0.866955 0.534076 0.833435 Mg\n0.666666 0.333333 0.833816 Mg\n0.265494 0.132747 0.834624 Mg\n0.867253 0.132747 0.834624 Mg\n0.867253 0.734506 0.834624 Mg\n0.066047 0.132094 0.835273 Mg\n0.867907 0.933953 0.835273 Mg\n0.066047 0.933953 0.835273 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg",
"density": 1.8367938706966997,
"density_atomic": 0.043664291258653204,
"volume": 3435.301379597536,
"volume_molar": 13.791912307305703,
"formula_full": "Hf1 Mg149",
"formula_reduced": "HfMg149",
"formula_anonymous": "AB149",
"energy": -251.32008135,
"energy_per_atom": -1.675467209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.32008135,
"band_gap": 0.0480999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.5448218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.238000Z",
"spacegroup": 187
},
{
"id": "mp-1184537",
"created_at": "2022-09-04T14:44:42.508152Z",
"structure_string": "Dy1 Mg149\n1.0\n13.866570 -8.005872 0.000000\n0.000000 16.011743 0.000000\n0.000000 0.000000 15.641414\nDy Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Dy\n0.600072 0.200144 -0.000000 Mg\n0.799376 0.200624 -0.000000 Mg\n0.401247 0.200624 -0.000000 Mg\n0.002822 0.204872 -0.000000 Mg\n0.202050 0.204872 -0.000000 Mg\n0.000150 0.400229 -0.000000 Mg\n0.400079 0.400229 -0.000000 Mg\n0.799856 0.399928 -0.000000 Mg\n0.600072 0.399928 -0.000000 Mg\n0.201570 0.403139 -0.000000 Mg\n0.799376 0.598753 -0.000000 Mg\n0.200502 0.600251 -0.000000 Mg\n0.399749 0.600251 -0.000000 Mg\n0.000150 0.599921 -0.000000 Mg\n0.599770 0.599921 -0.000000 Mg\n0.201570 0.798430 -0.000000 Mg\n0.596861 0.798430 -0.000000 Mg\n0.002822 0.797950 -0.000000 Mg\n0.795128 0.797950 -0.000000 Mg\n0.399749 0.799498 -0.000000 Mg\n0.795128 0.997178 -0.000000 Mg\n0.202050 0.997178 -0.000000 Mg\n0.400079 0.999849 -0.000000 Mg\n0.599770 0.999850 -0.000000 Mg\n0.264036 0.132018 0.164703 Mg\n0.867982 0.132018 0.164703 Mg\n0.867982 0.735964 0.164703 Mg\n0.666666 0.333333 0.166065 Mg\n0.465664 0.133012 0.166525 Mg\n0.667347 0.133012 0.166525 Mg\n0.465664 0.332653 0.166525 Mg\n0.866988 0.332653 0.166525 Mg\n0.667347 0.534335 0.166525 Mg\n0.866988 0.534335 0.166525 Mg\n0.066740 0.533370 0.167257 Mg\n0.466629 0.533371 0.167257 Mg\n0.466629 0.933260 0.167257 Mg\n0.267133 0.534265 0.167315 Mg\n0.465734 0.732868 0.167315 Mg\n0.267133 0.732868 0.167315 Mg\n0.267518 0.335547 0.167668 Mg\n0.068028 0.335547 0.167668 Mg\n0.068028 0.732482 0.167668 Mg\n0.664454 0.732482 0.167668 Mg\n0.267518 0.931971 0.167668 Mg\n0.664454 0.931972 0.167668 Mg\n0.067973 0.135946 0.169623 Mg\n0.864054 0.932027 0.169623 Mg\n0.067973 0.932027 0.169623 Mg\n0.399674 0.199836 0.332800 Mg\n0.800164 0.199837 0.332800 Mg\n0.800164 0.600326 0.332800 Mg\n0.599967 0.199934 0.332729 Mg\n0.599967 0.400033 0.332729 Mg\n0.800066 0.400033 0.332729 Mg\n0.200594 0.000021 0.333481 Mg\n0.799427 0.000021 0.333481 Mg\n0.999978 0.200573 0.333481 Mg\n0.200594 0.200573 0.333481 Mg\n0.999978 0.799405 0.333481 Mg\n0.799427 0.799405 0.333481 Mg\n0.400453 0.000177 0.333751 Mg\n0.599725 0.000177 0.333751 Mg\n0.999822 0.400276 0.333751 Mg\n0.400453 0.400276 0.333751 Mg\n0.999822 0.599547 0.333751 Mg\n0.599725 0.599547 0.333751 Mg\n0.400104 0.599896 0.333621 Mg\n0.199792 0.599896 0.333621 Mg\n0.400104 0.800208 0.333621 Mg\n0.200190 0.400381 0.334135 Mg\n0.200190 0.799809 0.334135 Mg\n0.599619 0.799810 0.334135 Mg\n-0.000000 -0.000000 0.334771 Mg\n0.267165 0.133583 0.500000 Mg\n0.866417 0.133583 0.500000 Mg\n0.066796 0.133592 0.500000 Mg\n0.466992 0.134130 0.500000 Mg\n0.667139 0.134131 0.500000 Mg\n0.466992 0.332861 0.500000 Mg\n0.865870 0.332861 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066857 0.333576 0.500000 Mg\n0.266719 0.333576 0.500000 Mg\n0.667139 0.533008 0.500000 Mg\n0.865870 0.533008 0.500000 Mg\n0.066018 0.533009 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266769 0.533537 0.500000 Mg\n0.866417 0.732835 0.500000 Mg\n0.066857 0.733281 0.500000 Mg\n0.666424 0.733281 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066796 0.933204 0.500000 Mg\n0.866408 0.933204 0.500000 Mg\n0.266719 0.933143 0.500000 Mg\n0.666424 0.933143 0.500000 Mg\n0.466991 0.933983 0.500000 Mg\n-0.000000 -0.000000 0.665229 Mg\n0.200190 0.400381 0.665865 Mg\n0.200190 0.799809 0.665865 Mg\n0.599619 0.799810 0.665865 Mg\n0.400104 0.599896 0.666379 Mg\n0.199792 0.599896 0.666379 Mg\n0.400104 0.800208 0.666379 Mg\n0.400453 0.000177 0.666249 Mg\n0.599725 0.000177 0.666249 Mg\n0.999822 0.400276 0.666249 Mg\n0.400453 0.400276 0.666249 Mg\n0.999822 0.599547 0.666249 Mg\n0.599725 0.599547 0.666249 Mg\n0.200594 0.000021 0.666519 Mg\n0.799427 0.000021 0.666519 Mg\n0.999978 0.200573 0.666519 Mg\n0.200594 0.200573 0.666519 Mg\n0.999978 0.799405 0.666519 Mg\n0.799427 0.799405 0.666519 Mg\n0.599967 0.199934 0.667271 Mg\n0.599967 0.400033 0.667271 Mg\n0.800066 0.400033 0.667271 Mg\n0.399674 0.199836 0.667200 Mg\n0.800164 0.199837 0.667200 Mg\n0.800164 0.600326 0.667200 Mg\n0.067973 0.135946 0.830377 Mg\n0.864054 0.932027 0.830377 Mg\n0.067973 0.932027 0.830377 Mg\n0.267518 0.335547 0.832332 Mg\n0.068028 0.335547 0.832332 Mg\n0.068028 0.732482 0.832332 Mg\n0.664454 0.732482 0.832332 Mg\n0.267518 0.931971 0.832332 Mg\n0.664454 0.931972 0.832332 Mg\n0.267133 0.534265 0.832685 Mg\n0.465734 0.732868 0.832685 Mg\n0.267133 0.732868 0.832685 Mg\n0.066740 0.533370 0.832743 Mg\n0.466629 0.533371 0.832743 Mg\n0.466629 0.933260 0.832743 Mg\n0.465664 0.133012 0.833475 Mg\n0.667347 0.133012 0.833475 Mg\n0.465664 0.332653 0.833475 Mg\n0.866988 0.332653 0.833475 Mg\n0.667347 0.534335 0.833475 Mg\n0.866988 0.534335 0.833475 Mg\n0.666666 0.333333 0.833934 Mg\n0.264036 0.132018 0.835297 Mg\n0.867982 0.132018 0.835297 Mg\n0.867982 0.735964 0.835297 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Dy",
"Mg"
],
"chemical_system": "Dy-Mg",
"density": 1.8092985804407122,
"density_atomic": 0.04319242509621912,
"volume": 3472.831165785372,
"volume_molar": 13.942585410716271,
"formula_full": "Dy1 Mg149",
"formula_reduced": "DyMg149",
"formula_anonymous": "AB149",
"energy": -246.89470374,
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"energy_uncorrected": -246.89470374,
"band_gap": 0.2667000000000001,
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"total_magnetization": 0.0002488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.203000Z",
"spacegroup": 187
},
{
"id": "mp-646182",
"created_at": "2022-09-04T14:44:42.834925Z",
"structure_string": "Mg30 V12 Mo12 O96\n1.0\n10.478825 0.000000 0.000000\n0.000000 10.230450 0.000000\n0.000000 0.036159 17.683186\nMg V Mo O\n30 12 12 96\ndirect\n0.925893 0.115239 0.473509 Mg\n0.250000 0.118441 0.799905 Mg\n0.750000 0.112111 0.302332 Mg\n0.750000 0.364242 0.194548 Mg\n0.421859 0.364328 0.527213 Mg\n0.925131 0.885676 0.026486 Mg\n0.250000 0.887889 0.697668 Mg\n0.074107 0.884761 0.526491 Mg\n0.574869 0.885676 0.026486 Mg\n0.250000 0.054792 0.250966 Mg\n0.250000 0.787206 0.250647 Mg\n0.425131 0.114324 0.973514 Mg\n0.250000 0.364560 0.696717 Mg\n0.077756 0.636061 0.972711 Mg\n0.577756 0.363939 0.027289 Mg\n0.422244 0.636061 0.972711 Mg\n0.078141 0.364328 0.527213 Mg\n0.921859 0.635672 0.472787 Mg\n0.425893 0.884761 0.526491 Mg\n0.922244 0.363939 0.027289 Mg\n0.574107 0.115239 0.473509 Mg\n0.578141 0.635672 0.472787 Mg\n0.750000 0.212794 0.749353 Mg\n0.750000 0.945208 0.749034 Mg\n0.250000 0.635758 0.805452 Mg\n0.250000 0.323384 0.247276 Mg\n0.750000 0.881559 0.200095 Mg\n0.074869 0.114324 0.973514 Mg\n0.750000 0.676616 0.752724 Mg\n0.750000 0.635440 0.303283 Mg\n0.975004 0.885922 0.342186 V\n0.250000 0.887951 0.061467 V\n0.475004 0.114078 0.657814 V\n0.526671 0.139239 0.157859 V\n0.973329 0.139239 0.157859 V\n0.750000 0.112049 0.938533 V\n0.473329 0.860761 0.842141 V\n0.026671 0.860761 0.842141 V\n0.524996 0.885922 0.342186 V\n0.024996 0.114078 0.657814 V\n0.750000 0.858398 0.559293 V\n0.250000 0.141602 0.440707 V\n0.468119 0.608538 0.656206 Mo\n0.028612 0.361924 0.843854 Mo\n0.031881 0.608538 0.656206 Mo\n0.968119 0.391462 0.343794 Mo\n0.750000 0.607464 0.947703 Mo\n0.750000 0.358430 0.555002 Mo\n0.528612 0.638076 0.156146 Mo\n0.971388 0.638076 0.156146 Mo\n0.250000 0.392536 0.052297 Mo\n0.531881 0.391462 0.343794 Mo\n0.250000 0.641570 0.444998 Mo\n0.471388 0.361924 0.843854 Mo\n0.626832 0.042334 0.213383 O\n0.111986 0.674957 0.204118 O\n0.116320 0.047866 0.463160 O\n0.250000 0.780662 0.511790 O\n0.486829 0.792358 0.423055 O\n0.128242 0.465929 0.784589 O\n0.386159 0.291928 0.031709 O\n0.614053 0.207633 0.958347 O\n0.250000 0.533984 0.986178 O\n0.376020 0.211966 0.715765 O\n0.879367 0.537322 0.373993 O\n0.613841 0.708072 0.968291 O\n0.615562 0.078982 0.705096 O\n0.373168 0.957666 0.786617 O\n0.885236 0.817324 0.795724 O\n0.002084 0.292117 0.425717 O\n0.126832 0.957666 0.786617 O\n0.502084 0.707883 0.574283 O\n0.614764 0.817324 0.795724 O\n0.883680 0.952134 0.536840 O\n0.390041 0.432733 0.297072 O\n0.114053 0.792367 0.041653 O\n0.112264 0.719422 0.871234 O\n0.616320 0.952134 0.536840 O\n0.385236 0.182676 0.204276 O\n0.013171 0.792358 0.423055 O\n0.750000 0.566083 0.851621 O\n0.620633 0.537322 0.373993 O\n0.371758 0.465929 0.784589 O\n0.623980 0.788034 0.284235 O\n0.113841 0.291928 0.031709 O\n0.513171 0.207642 0.576945 O\n0.873168 0.042334 0.213383 O\n0.383680 0.047866 0.463160 O\n0.384438 0.921018 0.294904 O\n0.250000 0.922519 0.157355 O\n0.120633 0.462678 0.626007 O\n0.884438 0.078982 0.705096 O\n0.114764 0.182676 0.204276 O\n0.750000 0.466016 0.013822 O\n0.250000 0.684161 0.349651 O\n0.123980 0.211966 0.715765 O\n0.250000 0.025848 0.999492 O\n0.750000 0.720112 0.496997 O\n0.250000 0.184470 0.344951 O\n0.868898 0.287662 0.286511 O\n0.631102 0.287662 0.286511 O\n0.119918 0.218153 0.873726 O\n0.385947 0.792367 0.041653 O\n0.750000 0.974152 0.000508 O\n0.387990 0.539100 0.463589 O\n0.750000 0.077481 0.842645 O\n0.986829 0.207642 0.576945 O\n0.886159 0.708072 0.968291 O\n0.619918 0.781847 0.126274 O\n0.368898 0.712338 0.713489 O\n0.115562 0.921018 0.294904 O\n0.131102 0.712338 0.713489 O\n0.495239 0.047444 0.076939 O\n0.890041 0.567267 0.702928 O\n0.611986 0.025233 0.371138 O\n0.995239 0.952556 0.923061 O\n0.876020 0.788034 0.284235 O\n0.388014 0.974767 0.628862 O\n0.885947 0.207633 0.958347 O\n0.871758 0.534071 0.215411 O\n0.111986 0.974767 0.628862 O\n0.750000 0.815530 0.655049 O\n0.489306 0.537806 0.074317 O\n0.989306 0.462194 0.925683 O\n0.379367 0.462678 0.626007 O\n0.497916 0.292117 0.425717 O\n0.380082 0.218153 0.873726 O\n0.997916 0.707883 0.574283 O\n0.888014 0.325043 0.795882 O\n0.004761 0.047444 0.076939 O\n0.628242 0.534071 0.215411 O\n0.010694 0.537806 0.074317 O\n0.611986 0.325043 0.795882 O\n0.750000 0.219338 0.488210 O\n0.880082 0.781847 0.126274 O\n0.387736 0.719422 0.871234 O\n0.112010 0.539100 0.463589 O\n0.504761 0.952556 0.923061 O\n0.612010 0.460900 0.536411 O\n0.388014 0.674957 0.204118 O\n0.250000 0.433917 0.148379 O\n0.109959 0.432733 0.297072 O\n0.609959 0.567267 0.702928 O\n0.612264 0.280578 0.128766 O\n0.750000 0.315839 0.650349 O\n0.510694 0.462194 0.925683 O\n0.250000 0.279888 0.503003 O\n0.887736 0.280578 0.128766 O\n0.888014 0.025233 0.371138 O\n0.887990 0.460900 0.536411 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Mg",
"V",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-V",
"density": 3.5280536526693242,
"density_atomic": 0.07912676660141729,
"volume": 1895.6922725730747,
"volume_molar": 7.610750468719562,
"formula_full": "Mg30 V12 Mo12 O96",
"formula_reduced": "Mg5V2(MoO8)2",
"formula_anonymous": "A2B2C5D16",
"energy": -1147.64323985,
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"is_stable": null,
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"energy_uncorrected": -1022.86723985,
"band_gap": 2.5128000000000004,
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"total_magnetization": 0.002513,
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"updated_at": "2021-11-28T01:36:42.532000Z",
"spacegroup": 11
},
{
"id": "mp-1186748",
"created_at": "2022-09-04T14:39:29.087699Z",
"structure_string": "Pm1 Mg149\n1.0\n13.839319 -7.990140 0.000000\n-0.000013 15.980255 0.000000\n0.000000 0.000000 15.615370\nPm Mg\n1 149\ndirect\n0.000001 0.000002 -0.000000 Pm\n0.600061 0.200121 -0.000000 Mg\n0.401374 0.200687 -0.000000 Mg\n0.799312 0.200687 -0.000000 Mg\n0.003324 0.205947 -0.000000 Mg\n0.202623 0.205947 -0.000000 Mg\n0.600062 0.399939 -0.000000 Mg\n0.799877 0.399939 -0.000000 Mg\n0.000178 0.400349 -0.000000 Mg\n0.400171 0.400350 -0.000000 Mg\n0.201757 0.403515 -0.000000 Mg\n0.799314 0.598627 -0.000000 Mg\n0.000177 0.599828 -0.000000 Mg\n0.599652 0.599829 -0.000000 Mg\n0.200602 0.600300 -0.000000 Mg\n0.399699 0.600300 -0.000000 Mg\n0.794052 0.797375 -0.000000 Mg\n0.003324 0.797375 -0.000000 Mg\n0.596487 0.798244 -0.000000 Mg\n0.201756 0.798244 -0.000000 Mg\n0.399700 0.799399 -0.000000 Mg\n0.794053 0.996676 -0.000000 Mg\n0.202624 0.996676 -0.000000 Mg\n0.400171 0.999821 -0.000000 Mg\n0.599650 0.999821 -0.000000 Mg\n0.263242 0.131621 0.164416 Mg\n0.868379 0.131622 0.164416 Mg\n0.868379 0.736758 0.164415 Mg\n0.666667 0.333333 0.166154 Mg\n0.465463 0.132895 0.166504 Mg\n0.667432 0.132895 0.166504 Mg\n0.465463 0.332568 0.166503 Mg\n0.867105 0.332568 0.166503 Mg\n0.867104 0.534536 0.166504 Mg\n0.667432 0.534536 0.166504 Mg\n0.066700 0.533350 0.167337 Mg\n0.466649 0.533350 0.167337 Mg\n0.466650 0.933301 0.167337 Mg\n0.267190 0.534379 0.167412 Mg\n0.465620 0.732809 0.167412 Mg\n0.267189 0.732809 0.167412 Mg\n0.068094 0.335981 0.167815 Mg\n0.267888 0.335981 0.167815 Mg\n0.664018 0.732113 0.167815 Mg\n0.068094 0.732113 0.167815 Mg\n0.267889 0.931906 0.167815 Mg\n0.664019 0.931907 0.167815 Mg\n0.068241 0.136482 0.170377 Mg\n0.068240 0.931759 0.170376 Mg\n0.863519 0.931760 0.170376 Mg\n0.399741 0.199871 0.332790 Mg\n0.800130 0.199871 0.332790 Mg\n0.800130 0.600259 0.332789 Mg\n0.600018 0.200036 0.332807 Mg\n0.799965 0.399982 0.332807 Mg\n0.600018 0.399983 0.332807 Mg\n0.799366 0.000066 0.333627 Mg\n0.200700 0.000066 0.333627 Mg\n0.200700 0.200634 0.333626 Mg\n0.999935 0.200634 0.333626 Mg\n0.799366 0.799301 0.333626 Mg\n0.999936 0.799301 0.333626 Mg\n0.400488 0.000187 0.333773 Mg\n0.599700 0.000188 0.333773 Mg\n0.999812 0.400299 0.333773 Mg\n0.400488 0.400300 0.333773 Mg\n0.599701 0.599512 0.333773 Mg\n0.999812 0.599512 0.333773 Mg\n0.400030 0.599971 0.333765 Mg\n0.199940 0.599971 0.333765 Mg\n0.400030 0.800060 0.333766 Mg\n0.200251 0.400504 0.334182 Mg\n0.599496 0.799748 0.334181 Mg\n0.200252 0.799749 0.334181 Mg\n0.000000 0.000000 0.334605 Mg\n0.267132 0.133566 0.500000 Mg\n0.866434 0.133566 0.500000 Mg\n0.066790 0.133578 0.500000 Mg\n0.467087 0.134246 0.500000 Mg\n0.667160 0.134246 0.500000 Mg\n0.467087 0.332840 0.500000 Mg\n0.865754 0.332840 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266806 0.333660 0.500000 Mg\n0.066854 0.333660 0.500000 Mg\n0.865753 0.532912 0.500000 Mg\n0.667159 0.532912 0.500000 Mg\n0.066123 0.533062 0.500000 Mg\n0.466939 0.533062 0.500000 Mg\n0.266775 0.533549 0.500000 Mg\n0.866434 0.732867 0.500000 Mg\n0.066854 0.733194 0.500000 Mg\n0.666340 0.733194 0.500000 Mg\n0.466450 0.733224 0.500000 Mg\n0.266774 0.733225 0.500000 Mg\n0.866423 0.933211 0.500000 Mg\n0.066789 0.933211 0.500000 Mg\n0.266806 0.933146 0.500000 Mg\n0.666340 0.933146 0.500000 Mg\n0.466938 0.933877 0.500000 Mg\n0.000000 0.000000 0.665396 Mg\n0.200251 0.400504 0.665818 Mg\n0.599496 0.799748 0.665819 Mg\n0.200252 0.799749 0.665819 Mg\n0.400030 0.599971 0.666235 Mg\n0.199940 0.599971 0.666235 Mg\n0.400030 0.800060 0.666234 Mg\n0.400488 0.000187 0.666227 Mg\n0.599700 0.000188 0.666227 Mg\n0.999812 0.400299 0.666227 Mg\n0.400488 0.400300 0.666227 Mg\n0.599701 0.599512 0.666227 Mg\n0.999812 0.599512 0.666227 Mg\n0.799366 0.000066 0.666373 Mg\n0.200700 0.000066 0.666373 Mg\n0.200700 0.200634 0.666374 Mg\n0.999935 0.200634 0.666374 Mg\n0.799366 0.799301 0.666374 Mg\n0.999936 0.799301 0.666374 Mg\n0.600018 0.200036 0.667193 Mg\n0.799965 0.399982 0.667193 Mg\n0.600018 0.399983 0.667193 Mg\n0.399741 0.199871 0.667210 Mg\n0.800130 0.199871 0.667210 Mg\n0.800130 0.600259 0.667211 Mg\n0.068241 0.136482 0.829622 Mg\n0.068240 0.931759 0.829623 Mg\n0.863519 0.931760 0.829623 Mg\n0.068094 0.335981 0.832186 Mg\n0.267888 0.335981 0.832186 Mg\n0.664018 0.732113 0.832186 Mg\n0.068094 0.732113 0.832186 Mg\n0.267889 0.931906 0.832186 Mg\n0.664019 0.931907 0.832186 Mg\n0.267190 0.534379 0.832589 Mg\n0.465620 0.732809 0.832589 Mg\n0.267189 0.732809 0.832589 Mg\n0.066700 0.533350 0.832663 Mg\n0.466649 0.533350 0.832663 Mg\n0.466650 0.933301 0.832663 Mg\n0.465463 0.132895 0.833496 Mg\n0.667432 0.132895 0.833496 Mg\n0.465463 0.332568 0.833497 Mg\n0.867105 0.332568 0.833497 Mg\n0.867104 0.534536 0.833496 Mg\n0.667432 0.534536 0.833496 Mg\n0.666667 0.333333 0.833846 Mg\n0.263242 0.131621 0.835584 Mg\n0.868379 0.131622 0.835584 Mg\n0.868379 0.736758 0.835585 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 1.8110491096132746,
"density_atomic": 0.04343509329805489,
"volume": 3453.428751049035,
"volume_molar": 13.864689362298858,
"formula_full": "Pm1 Mg149",
"formula_reduced": "PmMg149",
"formula_anonymous": "AB149",
"energy": -246.87567468,
"energy_per_atom": -1.6458378312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87567468,
"band_gap": 0.1908999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1883916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.546000Z",
"spacegroup": 187
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.95800676095651,
"density_atomic": 0.08305815478749576,
"volume": 1805.9635490792555,
"volume_molar": 7.250511133322963,
"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
"formula_anonymous": "A2B14C16D43",
"energy": -1152.50699527,
"energy_per_atom": -7.683379968466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.72099527,
"band_gap": 0.0876999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.829000Z",
"spacegroup": 1
},
{
"id": "mp-647283",
"created_at": "2022-09-04T14:41:15.545468Z",
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"nsites": 150,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 6.277333771995201,
"density_atomic": 0.10965879852826922,
"volume": 1367.8792948048863,
"volume_molar": 5.491707770669708,
"formula_full": "Ho20 B40 O90",
"formula_reduced": "Ho2B4O9",
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"energy": -1295.7160889299996,
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"energy_uncorrected": -1233.88608893,
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"total_magnetization": 0.0197686,
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"updated_at": "2021-11-28T01:35:15.636000Z",
"spacegroup": 15
},
{
"id": "mp-1185586",
"created_at": "2022-09-04T14:41:11.923449Z",
"structure_string": "Mg149 Be1\n1.0\n13.760530 -7.944650 0.000000\n-0.000000 15.889298 -0.000000\n0.000000 0.000000 15.571817\nMg Be\n149 1\ndirect\n0.194796 0.001186 -0.000000 Mg\n0.806390 0.001186 -0.000000 Mg\n0.998813 0.193610 -0.000000 Mg\n0.194796 0.193610 -0.000000 Mg\n0.800771 0.199229 -0.000000 Mg\n0.398457 0.199229 -0.000000 Mg\n0.599829 0.199658 -0.000000 Mg\n0.198881 0.397762 -0.000000 Mg\n0.398945 0.398973 -0.000000 Mg\n0.000028 0.398973 -0.000000 Mg\n0.800341 0.400171 -0.000000 Mg\n0.599829 0.400171 -0.000000 Mg\n0.400141 0.599859 -0.000000 Mg\n0.199719 0.599859 -0.000000 Mg\n0.000028 0.601055 -0.000000 Mg\n0.601027 0.601055 -0.000000 Mg\n0.800771 0.601544 -0.000000 Mg\n0.400141 0.800281 -0.000000 Mg\n0.198881 0.801120 -0.000000 Mg\n0.602238 0.801120 -0.000000 Mg\n0.998813 0.805203 -0.000000 Mg\n0.806390 0.805203 -0.000000 Mg\n0.601027 0.999972 -0.000000 Mg\n0.398945 0.999972 -0.000000 Mg\n0.064713 0.129424 0.161685 Mg\n0.064713 0.935287 0.161685 Mg\n0.870575 0.935287 0.161685 Mg\n0.265556 0.331634 0.165818 Mg\n0.066078 0.331634 0.165818 Mg\n0.066078 0.734444 0.165818 Mg\n0.668366 0.734444 0.165818 Mg\n0.265556 0.933922 0.165818 Mg\n0.668366 0.933922 0.165818 Mg\n0.266356 0.532712 0.166296 Mg\n0.266356 0.733644 0.166296 Mg\n0.467287 0.733644 0.166296 Mg\n0.466710 0.533290 0.166249 Mg\n0.066580 0.533291 0.166249 Mg\n0.466710 0.933420 0.166249 Mg\n0.466788 0.133370 0.166498 Mg\n0.666581 0.133370 0.166498 Mg\n0.466788 0.333419 0.166498 Mg\n0.866630 0.333419 0.166498 Mg\n0.666581 0.533211 0.166498 Mg\n0.866630 0.533212 0.166498 Mg\n0.666667 0.333333 0.166570 Mg\n0.267470 0.133734 0.167113 Mg\n0.866265 0.133735 0.167113 Mg\n0.866265 0.732530 0.167113 Mg\n0.000000 0.000000 0.331797 Mg\n0.199098 0.999718 0.332545 Mg\n0.800621 0.999719 0.332545 Mg\n0.000281 0.199379 0.332545 Mg\n0.199098 0.199379 0.332545 Mg\n0.800621 0.800902 0.332545 Mg\n0.000281 0.800902 0.332545 Mg\n0.600324 0.999902 0.332955 Mg\n0.399578 0.999902 0.332955 Mg\n0.399578 0.399676 0.332955 Mg\n0.000098 0.399677 0.332955 Mg\n0.600324 0.600421 0.332955 Mg\n0.000098 0.600422 0.332955 Mg\n0.199868 0.399735 0.332957 Mg\n0.199868 0.800133 0.332957 Mg\n0.600265 0.800133 0.332957 Mg\n0.400007 0.599993 0.333101 Mg\n0.199986 0.599993 0.333101 Mg\n0.400007 0.800015 0.333101 Mg\n0.599955 0.199911 0.333147 Mg\n0.800089 0.400045 0.333147 Mg\n0.599955 0.400045 0.333147 Mg\n0.800130 0.199870 0.333381 Mg\n0.399741 0.199870 0.333381 Mg\n0.800130 0.600259 0.333381 Mg\n0.066472 0.132944 0.500000 Mg\n0.866837 0.133162 0.500000 Mg\n0.266325 0.133163 0.500000 Mg\n0.466612 0.133215 0.500000 Mg\n0.666604 0.133216 0.500000 Mg\n0.266491 0.332858 0.500000 Mg\n0.066367 0.332858 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866784 0.333396 0.500000 Mg\n0.466612 0.333397 0.500000 Mg\n0.266518 0.533036 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.066445 0.533223 0.500000 Mg\n0.866784 0.533388 0.500000 Mg\n0.666604 0.533388 0.500000 Mg\n0.266518 0.733482 0.500000 Mg\n0.466964 0.733483 0.500000 Mg\n0.066367 0.733508 0.500000 Mg\n0.667141 0.733508 0.500000 Mg\n0.866837 0.733675 0.500000 Mg\n0.066472 0.933528 0.500000 Mg\n0.867056 0.933529 0.500000 Mg\n0.466778 0.933555 0.500000 Mg\n0.667141 0.933633 0.500000 Mg\n0.266491 0.933633 0.500000 Mg\n0.800130 0.199870 0.666619 Mg\n0.399741 0.199870 0.666619 Mg\n0.800130 0.600259 0.666619 Mg\n0.599955 0.199911 0.666853 Mg\n0.800089 0.400045 0.666853 Mg\n0.599955 0.400045 0.666853 Mg\n0.400007 0.599993 0.666900 Mg\n0.199986 0.599993 0.666900 Mg\n0.400007 0.800015 0.666900 Mg\n0.199868 0.399735 0.667043 Mg\n0.199868 0.800133 0.667043 Mg\n0.600265 0.800133 0.667043 Mg\n0.600324 0.999902 0.667044 Mg\n0.399578 0.999902 0.667044 Mg\n0.399578 0.399676 0.667044 Mg\n0.000098 0.399677 0.667044 Mg\n0.600324 0.600421 0.667044 Mg\n0.000098 0.600422 0.667044 Mg\n0.199098 0.999718 0.667455 Mg\n0.800621 0.999719 0.667455 Mg\n0.000281 0.199379 0.667455 Mg\n0.199098 0.199379 0.667455 Mg\n0.800621 0.800902 0.667455 Mg\n0.000281 0.800902 0.667455 Mg\n0.000000 0.000000 0.668203 Mg\n0.267470 0.133734 0.832887 Mg\n0.866265 0.133735 0.832887 Mg\n0.866265 0.732530 0.832887 Mg\n0.666667 0.333333 0.833430 Mg\n0.466788 0.133370 0.833502 Mg\n0.666581 0.133370 0.833502 Mg\n0.466788 0.333419 0.833502 Mg\n0.866630 0.333419 0.833502 Mg\n0.666581 0.533211 0.833502 Mg\n0.866630 0.533212 0.833502 Mg\n0.466710 0.533290 0.833750 Mg\n0.066580 0.533291 0.833750 Mg\n0.466710 0.933420 0.833750 Mg\n0.266356 0.532712 0.833704 Mg\n0.266356 0.733644 0.833704 Mg\n0.467287 0.733644 0.833704 Mg\n0.265556 0.331634 0.834183 Mg\n0.066078 0.331634 0.834183 Mg\n0.066078 0.734444 0.834183 Mg\n0.668366 0.734444 0.834183 Mg\n0.265556 0.933922 0.834183 Mg\n0.668366 0.933922 0.834183 Mg\n0.064713 0.129424 0.838315 Mg\n0.064713 0.935287 0.838315 Mg\n0.870575 0.935287 0.838315 Mg\n0.000000 0.000000 -0.000000 Be\n",
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"elements": [
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],
"chemical_system": "Be-Mg",
"density": 1.7706440057820059,
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"volume": 3404.7024476086303,
"volume_molar": 13.669064923610465,
"formula_full": "Mg149 Be1",
"formula_reduced": "Mg149Be",
"formula_anonymous": "AB149",
"energy": -244.94264935,
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"updated_at": "2021-11-28T01:35:22.952000Z",
"spacegroup": 187
}
]
}