HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12089",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12087",
"results": [
{
"id": "mp-1185524",
"created_at": "2022-09-04T14:45:14.304776Z",
"structure_string": "Li95 Mn16 O64\n1.0\n13.418913 0.000000 -0.000001\n0.000000 13.440092 0.000000\n-0.000001 0.000000 9.445450\nLi Mn O\n95 16 64\ndirect\n0.625000 0.125000 0.106219 Li\n0.125001 0.625001 0.108385 Li\n0.625000 0.625001 0.109147 Li\n0.480818 0.016499 0.123407 Li\n0.480818 0.233501 0.123407 Li\n0.769181 0.016499 0.123407 Li\n0.769181 0.233501 0.123407 Li\n0.266785 0.517117 0.124749 Li\n0.266785 0.732883 0.124749 Li\n0.983214 0.517117 0.124749 Li\n0.983214 0.732883 0.124749 Li\n0.482280 0.515920 0.125138 Li\n0.482280 0.734080 0.125138 Li\n0.767719 0.515920 0.125138 Li\n0.767719 0.734080 0.125138 Li\n0.253114 0.024891 0.128458 Li\n0.253114 0.225110 0.128458 Li\n0.996885 0.024891 0.128458 Li\n0.996885 0.225110 0.128458 Li\n0.371241 0.372624 0.141532 Li\n0.371241 0.877377 0.141532 Li\n0.878761 0.372624 0.141532 Li\n0.878761 0.877377 0.141532 Li\n0.125001 0.125001 0.341814 Li\n0.625000 0.125001 0.357159 Li\n0.125001 0.625001 0.358602 Li\n0.625000 0.625001 0.358733 Li\n0.516460 0.266322 0.373593 Li\n0.516460 0.983677 0.373593 Li\n0.733540 0.266322 0.373593 Li\n0.733540 0.983677 0.373593 Li\n0.516195 0.482995 0.375042 Li\n0.516195 0.767004 0.375042 Li\n0.733805 0.482995 0.375042 Li\n0.733805 0.767004 0.375042 Li\n0.017046 0.482623 0.375150 Li\n0.017046 0.767377 0.375150 Li\n0.232954 0.482623 0.375150 Li\n0.232954 0.767377 0.375150 Li\n0.017815 0.267528 0.377411 Li\n0.017815 0.982472 0.377411 Li\n0.232185 0.267528 0.377411 Li\n0.232185 0.982472 0.377411 Li\n0.374496 0.374146 0.391590 Li\n0.374496 0.875855 0.391590 Li\n0.875506 0.374146 0.391590 Li\n0.875506 0.875855 0.391590 Li\n0.125001 0.125000 0.606590 Li\n0.625000 0.125000 0.606867 Li\n0.125001 0.625001 0.607978 Li\n0.625000 0.625001 0.608382 Li\n0.484264 0.016334 0.623739 Li\n0.484264 0.233666 0.623739 Li\n0.765735 0.016334 0.623739 Li\n0.765735 0.233666 0.623739 Li\n0.266873 0.516721 0.625100 Li\n0.266873 0.733279 0.625100 Li\n0.983127 0.516721 0.625100 Li\n0.983127 0.733279 0.625100 Li\n0.482809 0.517233 0.625337 Li\n0.482809 0.732767 0.625337 Li\n0.767191 0.517233 0.625337 Li\n0.767191 0.732767 0.625337 Li\n0.265537 0.017253 0.626112 Li\n0.265537 0.232747 0.626112 Li\n0.984463 0.017253 0.626112 Li\n0.984463 0.232747 0.626112 Li\n0.375065 0.374998 0.642758 Li\n0.375065 0.875004 0.642758 Li\n0.874936 0.374998 0.642758 Li\n0.874936 0.875004 0.642758 Li\n0.625000 0.125001 0.854797 Li\n0.125001 0.625001 0.857941 Li\n0.625000 0.625001 0.858845 Li\n0.125001 0.125001 0.868066 Li\n0.518017 0.268708 0.874567 Li\n0.518017 0.981292 0.874567 Li\n0.731984 0.268708 0.874567 Li\n0.731984 0.981292 0.874567 Li\n0.017524 0.483607 0.874965 Li\n0.017524 0.766393 0.874965 Li\n0.232477 0.483607 0.874965 Li\n0.232477 0.766393 0.874965 Li\n0.516640 0.483496 0.875552 Li\n0.516640 0.766505 0.875552 Li\n0.733361 0.483496 0.875552 Li\n0.733361 0.766505 0.875552 Li\n0.017108 0.266894 0.876274 Li\n0.017108 0.983106 0.876274 Li\n0.232892 0.266894 0.876274 Li\n0.232892 0.983106 0.876274 Li\n0.374456 0.375874 0.893525 Li\n0.374456 0.874128 0.893525 Li\n0.875546 0.375874 0.893525 Li\n0.875546 0.874128 0.893525 Li\n0.125001 0.376942 0.125517 Mn\n0.125001 0.873059 0.125517 Mn\n0.625000 0.375095 0.125694 Mn\n0.625000 0.874907 0.125694 Mn\n0.374628 0.625001 0.374107 Mn\n0.875374 0.625001 0.374107 Mn\n0.374153 0.125000 0.375024 Mn\n0.875848 0.125000 0.375024 Mn\n0.625000 0.375922 0.623984 Mn\n0.625000 0.874079 0.623984 Mn\n0.125001 0.375126 0.626216 Mn\n0.125001 0.874875 0.626216 Mn\n0.376828 0.125000 0.872204 Mn\n0.873173 0.125000 0.872204 Mn\n0.374975 0.625001 0.874892 Mn\n0.875026 0.625001 0.874892 Mn\n0.256859 0.376412 0.011101 O\n0.256859 0.873590 0.011101 O\n0.993142 0.376412 0.011101 O\n0.993142 0.873590 0.011101 O\n0.491734 0.374733 0.013649 O\n0.491734 0.875268 0.013649 O\n0.758267 0.374733 0.013649 O\n0.758267 0.875268 0.013649 O\n0.625000 0.008812 0.235428 O\n0.625000 0.241188 0.235428 O\n0.125001 0.509238 0.237417 O\n0.125001 0.740761 0.237417 O\n0.625000 0.507629 0.237742 O\n0.625000 0.742371 0.237742 O\n0.125001 0.000733 0.243137 O\n0.125001 0.249267 0.243137 O\n0.876872 0.256548 0.262395 O\n0.876872 0.993453 0.262395 O\n0.373130 0.256548 0.262396 O\n0.373130 0.993453 0.262396 O\n0.374572 0.491213 0.263410 O\n0.374572 0.758788 0.263410 O\n0.875430 0.491213 0.263410 O\n0.875430 0.758788 0.263410 O\n0.007770 0.125001 0.486805 O\n0.242231 0.125000 0.486805 O\n0.507897 0.125001 0.486448 O\n0.742103 0.125000 0.486448 O\n0.507623 0.625001 0.487149 O\n0.742376 0.625001 0.487149 O\n0.007694 0.625001 0.487403 O\n0.242306 0.625001 0.487403 O\n0.491729 0.373891 0.513203 O\n0.491729 0.876111 0.513203 O\n0.758272 0.373891 0.513203 O\n0.758272 0.876111 0.513203 O\n0.258744 0.375014 0.515682 O\n0.258744 0.874988 0.515682 O\n0.991256 0.375014 0.515683 O\n0.991256 0.874988 0.515683 O\n0.625000 0.007715 0.735648 O\n0.625000 0.242286 0.735648 O\n0.125001 0.508435 0.736455 O\n0.125001 0.741566 0.736455 O\n0.625000 0.507946 0.737103 O\n0.625000 0.742054 0.737103 O\n0.125001 0.008023 0.737469 O\n0.125001 0.241977 0.737469 O\n0.375549 0.491681 0.763463 O\n0.375549 0.758320 0.763463 O\n0.874452 0.491681 0.763463 O\n0.874452 0.758320 0.763463 O\n0.376425 0.256409 0.766567 O\n0.376425 0.993592 0.766567 O\n0.873577 0.256409 0.766567 O\n0.873577 0.993592 0.766567 O\n0.000346 0.125001 0.973070 O\n0.249655 0.125000 0.973070 O\n0.507855 0.125001 0.981902 O\n0.742145 0.125000 0.981902 O\n0.008033 0.625001 0.986524 O\n0.241967 0.625001 0.986524 O\n0.507789 0.625001 0.987395 O\n0.742212 0.625001 0.987395 O\n",
"nsites": 175,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.497743935010324,
"density_atomic": 0.10272965190407164,
"volume": 1703.5003697220156,
"volume_molar": 5.862125149244583,
"formula_full": "Li95 Mn16 O64",
"formula_reduced": "Li95Mn16O64",
"formula_anonymous": "A16B64C95",
"energy": -1002.65478106,
"energy_per_atom": -5.729455891771429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -931.99878106,
"band_gap": 0.0291000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.0007452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.340000Z",
"spacegroup": 25
},
{
"id": "mp-1200389",
"created_at": "2022-09-04T14:41:29.797274Z",
"structure_string": "Fe28 Sb12 P12 Cl12 O72\n1.0\n5.268168 0.000000 0.000000\n0.000000 15.100953 0.000000\n0.000000 0.000000 26.038561\nFe Sb P Cl O\n28 12 12 12 72\ndirect\n0.186852 0.354463 0.071740 Fe\n0.686852 0.145537 0.428260 Fe\n0.813148 0.854463 0.928260 Fe\n0.313148 0.645537 0.571740 Fe\n0.813148 0.645537 0.928260 Fe\n0.313148 0.854463 0.571740 Fe\n0.186852 0.145537 0.071740 Fe\n0.686852 0.354463 0.428260 Fe\n0.192658 0.931093 0.286129 Fe\n0.692658 0.568907 0.213871 Fe\n0.807342 0.431093 0.713871 Fe\n0.307342 0.068907 0.786129 Fe\n0.807342 0.068907 0.713871 Fe\n0.307342 0.431093 0.786129 Fe\n0.192658 0.568907 0.286129 Fe\n0.692658 0.931093 0.213871 Fe\n0.314479 0.964818 0.891714 Fe\n0.814479 0.535182 0.608286 Fe\n0.685521 0.464818 0.108286 Fe\n0.185521 0.035182 0.391714 Fe\n0.685521 0.035182 0.108286 Fe\n0.185521 0.464818 0.391714 Fe\n0.314479 0.535182 0.891714 Fe\n0.814479 0.964818 0.608286 Fe\n0.594327 0.750000 0.750258 Fe\n0.094327 0.750000 0.749742 Fe\n0.405673 0.250000 0.249742 Fe\n0.905673 0.250000 0.250258 Fe\n0.749841 0.440875 0.979766 Sb\n0.249841 0.059125 0.520234 Sb\n0.250159 0.940875 0.020234 Sb\n0.750159 0.559125 0.479766 Sb\n0.250159 0.559125 0.020234 Sb\n0.750159 0.940875 0.479766 Sb\n0.749841 0.059125 0.979766 Sb\n0.249841 0.440875 0.520234 Sb\n0.726236 0.750000 0.290681 Sb\n0.226236 0.750000 0.209319 Sb\n0.273764 0.250000 0.709319 Sb\n0.773764 0.250000 0.790681 Sb\n0.816399 0.750000 0.626477 P\n0.316399 0.750000 0.873523 P\n0.183601 0.250000 0.373523 P\n0.683601 0.250000 0.126477 P\n0.680207 0.064614 0.311681 P\n0.180207 0.435386 0.188319 P\n0.319793 0.564614 0.688319 P\n0.819793 0.935386 0.811681 P\n0.319793 0.935386 0.688319 P\n0.819793 0.564614 0.811681 P\n0.680207 0.435386 0.311681 P\n0.180207 0.064614 0.188319 P\n0.377478 0.124652 0.875284 Cl\n0.877478 0.375348 0.624716 Cl\n0.622522 0.624652 0.124716 Cl\n0.122522 0.875348 0.375284 Cl\n0.622522 0.875348 0.124716 Cl\n0.122522 0.624652 0.375284 Cl\n0.377478 0.375348 0.875284 Cl\n0.877478 0.124652 0.624716 Cl\n0.389979 0.750000 0.499892 Cl\n0.889979 0.750000 0.000108 Cl\n0.610021 0.250000 0.500108 Cl\n0.110021 0.250000 0.999892 Cl\n0.053283 0.527772 0.954012 O\n0.553284 0.972228 0.545988 O\n0.946716 0.027772 0.045988 O\n0.446717 0.472228 0.454012 O\n0.946716 0.472228 0.045988 O\n0.446717 0.027772 0.454012 O\n0.053283 0.972228 0.954012 O\n0.553284 0.527772 0.545988 O\n0.471638 0.834526 0.253152 O\n0.971638 0.665474 0.246848 O\n0.528362 0.334526 0.746848 O\n0.028362 0.165474 0.753152 O\n0.528362 0.165474 0.746848 O\n0.028362 0.334526 0.753152 O\n0.471638 0.665474 0.253152 O\n0.971638 0.834526 0.246848 O\n0.553012 0.556148 0.963714 O\n0.053012 0.943852 0.536286 O\n0.446988 0.056148 0.036286 O\n0.946988 0.443852 0.463714 O\n0.446988 0.443852 0.036286 O\n0.946988 0.056148 0.463714 O\n0.553012 0.943852 0.963714 O\n0.053012 0.556148 0.536286 O\n0.841290 0.750000 0.686554 O\n0.341290 0.750000 0.813446 O\n0.158710 0.250000 0.313446 O\n0.658710 0.250000 0.186554 O\n0.666131 0.832333 0.608239 O\n0.166131 0.667667 0.891761 O\n0.333869 0.332333 0.391761 O\n0.833869 0.167667 0.108239 O\n0.333869 0.167667 0.391761 O\n0.833869 0.332333 0.108239 O\n0.666131 0.667667 0.608239 O\n0.166131 0.832333 0.891761 O\n0.083010 0.750000 0.601155 O\n0.583010 0.750000 0.898845 O\n0.916990 0.250000 0.398845 O\n0.416990 0.250000 0.101155 O\n0.412534 0.026300 0.324182 O\n0.912534 0.473700 0.175818 O\n0.587466 0.526300 0.675818 O\n0.087466 0.973700 0.824182 O\n0.587466 0.973700 0.675818 O\n0.087466 0.526300 0.824182 O\n0.412534 0.473700 0.324182 O\n0.912534 0.026300 0.175818 O\n0.829151 0.995879 0.279819 O\n0.329151 0.504121 0.220181 O\n0.170849 0.495879 0.720181 O\n0.670849 0.004121 0.779819 O\n0.170849 0.004121 0.720181 O\n0.670849 0.495879 0.779819 O\n0.829151 0.504121 0.279819 O\n0.329151 0.995879 0.220181 O\n0.830287 0.078067 0.362221 O\n0.330287 0.421933 0.137779 O\n0.169713 0.578067 0.637779 O\n0.669713 0.921933 0.862221 O\n0.169713 0.921933 0.637779 O\n0.669713 0.578067 0.862221 O\n0.830287 0.421933 0.362221 O\n0.330287 0.078067 0.137779 O\n0.655335 0.154473 0.281923 O\n0.155335 0.345527 0.218077 O\n0.344665 0.654473 0.718077 O\n0.844665 0.845527 0.781923 O\n0.344665 0.845527 0.718077 O\n0.844665 0.654473 0.781923 O\n0.655335 0.345527 0.281923 O\n0.155335 0.154473 0.218077 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Fe",
"Sb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-P-Sb",
"density": 3.9871403500201157,
"density_atomic": 0.06565351111151994,
"volume": 2071.4809870410213,
"volume_molar": 9.172610357077033,
"formula_full": "Fe28 Sb12 P12 Cl12 O72",
"formula_reduced": "Fe7Sb3P3(ClO6)3",
"formula_anonymous": "A3B3C3D7E18",
"energy": -1002.99464296,
"energy_per_atom": -7.37496061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -882.99464296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0705299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.913000Z",
"spacegroup": 62
},
{
"id": "mp-1210377",
"created_at": "2022-09-04T14:44:28.582308Z",
"structure_string": "Sc114 Ru26\n1.0\n14.413448 -0.000000 0.000000\n-0.000000 14.413448 0.000000\n-0.000000 -0.000000 14.413448\nSc Ru\n114 26\ndirect\n0.202396 0.387958 0.309927 Sc\n0.797604 0.612042 0.690073 Sc\n0.797604 0.612042 0.309927 Sc\n0.797604 0.387958 0.690073 Sc\n0.309927 0.202396 0.387958 Sc\n0.202396 0.387958 0.690073 Sc\n0.202396 0.612042 0.309927 Sc\n0.690073 0.797604 0.612042 Sc\n0.202396 0.612042 0.690073 Sc\n0.309927 0.797604 0.612042 Sc\n0.797604 0.387958 0.309927 Sc\n0.690073 0.202396 0.387958 Sc\n0.690073 0.797604 0.387958 Sc\n0.309927 0.202396 0.612042 Sc\n0.690073 0.202396 0.612042 Sc\n0.309927 0.797604 0.387958 Sc\n0.387958 0.309927 0.202396 Sc\n0.612042 0.690073 0.797604 Sc\n0.387958 0.690073 0.797604 Sc\n0.612042 0.309927 0.202396 Sc\n0.612042 0.690073 0.202396 Sc\n0.387958 0.309927 0.797604 Sc\n0.612042 0.309927 0.797604 Sc\n0.387958 0.690073 0.202396 Sc\n0.272079 0.000000 0.500000 Sc\n0.727921 -0.000000 0.500000 Sc\n0.500000 0.272079 -0.000000 Sc\n0.500000 0.727921 -0.000000 Sc\n0.000000 0.500000 0.272079 Sc\n0.000000 0.500000 0.727921 Sc\n0.500000 0.321431 0.391741 Sc\n0.500000 0.678569 0.608259 Sc\n0.500000 0.678569 0.391741 Sc\n0.500000 0.321431 0.608259 Sc\n0.391741 0.500000 0.321431 Sc\n0.608259 0.500000 0.678569 Sc\n0.391741 0.500000 0.678569 Sc\n0.608259 0.500000 0.321431 Sc\n0.321431 0.391741 0.500000 Sc\n0.678569 0.608259 0.500000 Sc\n0.321431 0.608259 0.500000 Sc\n0.678569 0.391741 0.500000 Sc\n0.500000 0.108310 0.133089 Sc\n0.500000 0.891690 0.866911 Sc\n0.500000 0.891690 0.133089 Sc\n0.500000 0.108310 0.866911 Sc\n0.133089 0.500000 0.108310 Sc\n0.866911 0.500000 0.891690 Sc\n0.133089 0.500000 0.891690 Sc\n0.866911 0.500000 0.108310 Sc\n0.108310 0.133089 0.500000 Sc\n0.891690 0.866911 0.500000 Sc\n0.108310 0.866911 0.500000 Sc\n0.891690 0.133089 0.500000 Sc\n0.114683 0.180037 0.291792 Sc\n0.885317 0.819963 0.708208 Sc\n0.885317 0.819963 0.291792 Sc\n0.885317 0.180037 0.708208 Sc\n0.291792 0.114683 0.180037 Sc\n0.114683 0.180037 0.708208 Sc\n0.114683 0.819963 0.291792 Sc\n0.708208 0.885317 0.819963 Sc\n0.114683 0.819963 0.708208 Sc\n0.291792 0.885317 0.819963 Sc\n0.885317 0.180037 0.291792 Sc\n0.708208 0.114683 0.180037 Sc\n0.708208 0.885317 0.180037 Sc\n0.291792 0.114683 0.819963 Sc\n0.708208 0.114683 0.819963 Sc\n0.291792 0.885317 0.180037 Sc\n0.180037 0.291792 0.114683 Sc\n0.819963 0.708208 0.885317 Sc\n0.180037 0.708208 0.885317 Sc\n0.819963 0.291792 0.114683 Sc\n0.819963 0.708208 0.114683 Sc\n0.180037 0.291792 0.885317 Sc\n0.819963 0.291792 0.885317 Sc\n0.180037 0.708208 0.114683 Sc\n0.000000 0.323718 0.396798 Sc\n0.000000 0.676282 0.603202 Sc\n0.000000 0.676282 0.396798 Sc\n0.000000 0.323718 0.603202 Sc\n0.396798 -0.000000 0.323718 Sc\n0.603202 0.000000 0.676282 Sc\n0.396798 0.000000 0.676282 Sc\n0.603202 -0.000000 0.323718 Sc\n0.323718 0.396798 0.000000 Sc\n0.676282 0.603202 -0.000000 Sc\n0.323718 0.603202 0.000000 Sc\n0.676282 0.396798 -0.000000 Sc\n0.126516 0.500000 0.500000 Sc\n0.873484 0.500000 0.500000 Sc\n0.500000 0.126516 0.500000 Sc\n0.500000 0.873484 0.500000 Sc\n0.500000 0.500000 0.126516 Sc\n0.500000 0.500000 0.873484 Sc\n0.000000 0.175252 0.109577 Sc\n0.000000 0.824748 0.890423 Sc\n0.000000 0.824748 0.109577 Sc\n0.000000 0.175252 0.890423 Sc\n0.109577 0.000000 0.175252 Sc\n0.890423 0.000000 0.824748 Sc\n0.109577 0.000000 0.824748 Sc\n0.890423 -0.000000 0.175252 Sc\n0.175252 0.109577 -0.000000 Sc\n0.824748 0.890423 0.000000 Sc\n0.175252 0.890423 -0.000000 Sc\n0.824748 0.109577 -0.000000 Sc\n0.362509 -0.000000 0.000000 Sc\n0.637491 0.000000 0.000000 Sc\n0.000000 0.362509 0.000000 Sc\n0.000000 0.637491 -0.000000 Sc\n0.000000 0.000000 0.362509 Sc\n0.000000 -0.000000 0.637491 Sc\n0.000000 0.333158 0.202846 Ru\n0.000000 0.666842 0.797154 Ru\n0.000000 0.666842 0.202846 Ru\n0.000000 0.333158 0.797154 Ru\n0.202846 0.000000 0.333158 Ru\n0.797154 -0.000000 0.666842 Ru\n0.202846 -0.000000 0.666842 Ru\n0.797154 0.000000 0.333158 Ru\n0.333158 0.202846 0.000000 Ru\n0.666842 0.797154 0.000000 Ru\n0.333158 0.797154 -0.000000 Ru\n0.666842 0.202846 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.166786 0.299809 Ru\n0.500000 0.833214 0.700191 Ru\n0.500000 0.833214 0.299809 Ru\n0.500000 0.166786 0.700191 Ru\n0.299809 0.500000 0.166786 Ru\n0.700191 0.500000 0.833214 Ru\n0.299809 0.500000 0.833214 Ru\n0.700191 0.500000 0.166786 Ru\n0.166786 0.299809 0.500000 Ru\n0.833214 0.700191 0.500000 Ru\n0.166786 0.700191 0.500000 Ru\n0.833214 0.299809 0.500000 Ru\n0.000000 -0.000000 -0.000000 Ru\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Sc",
"Ru"
],
"chemical_system": "Ru-Sc",
"density": 4.299358729667329,
"density_atomic": 0.0467546035520217,
"volume": 2994.3575469360667,
"volume_molar": 12.880316166726644,
"formula_full": "Sc114 Ru26",
"formula_reduced": "Sc57Ru13",
"formula_anonymous": "A13B57",
"energy": -1003.14275205,
"energy_per_atom": -7.165305371785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.14275205,
"band_gap": 0.0095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 12.3826152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.246000Z",
"spacegroup": 200
},
{
"id": "mp-1199766",
"created_at": "2022-09-04T14:46:08.866326Z",
"structure_string": "Cs4 Na4 B40 H124 N28\n1.0\n8.760893 0.014494 0.074150\n2.018714 14.006027 0.288952\n0.076840 -0.086785 17.908218\nCs Na B H N\n4 4 40 124 28\ndirect\n0.235547 0.495623 0.889054 Cs\n0.764453 0.504377 0.110946 Cs\n0.721352 0.505421 0.619600 Cs\n0.278648 0.494579 0.380400 Cs\n0.275583 0.162688 0.639060 Na\n0.724417 0.837312 0.360940 Na\n0.637967 0.846920 0.845836 Na\n0.362033 0.153080 0.154164 Na\n0.319916 0.653315 0.209542 B\n0.680084 0.346685 0.790458 B\n0.132761 0.672683 0.023376 B\n0.867239 0.327317 0.976624 B\n0.191690 0.742082 0.171378 B\n0.808310 0.257918 0.828622 B\n0.151449 0.619221 0.181683 B\n0.848551 0.380779 0.818317 B\n0.336910 0.576074 0.137381 B\n0.663090 0.423926 0.862619 B\n0.377144 0.698635 0.127358 B\n0.622856 0.301365 0.872642 B\n0.216581 0.753751 0.071480 B\n0.783419 0.246249 0.928520 B\n0.057290 0.697331 0.110044 B\n0.942710 0.302669 0.889956 B\n0.159991 0.580158 0.085641 B\n0.840009 0.419842 0.914359 B\n0.319162 0.636426 0.047015 B\n0.680838 0.363574 0.952985 B\n0.698978 0.343599 0.473526 B\n0.301022 0.656401 0.526474 B\n0.877905 0.348548 0.284018 B\n0.122095 0.651452 0.715982 B\n0.821271 0.259049 0.427756 B\n0.178729 0.740951 0.572244 B\n0.868853 0.378038 0.445365 B\n0.131147 0.621962 0.554635 B\n0.684086 0.431319 0.407191 B\n0.315914 0.568681 0.592809 B\n0.635849 0.312418 0.389650 B\n0.364151 0.687582 0.610350 B\n0.791284 0.262948 0.327969 B\n0.208716 0.737052 0.672031 B\n0.956138 0.309647 0.367304 B\n0.043862 0.690353 0.632696 B\n0.859094 0.431353 0.352555 B\n0.140906 0.568647 0.647445 B\n0.694032 0.384869 0.312980 B\n0.305968 0.615131 0.687020 B\n0.264377 0.364158 0.702574 H\n0.735623 0.635842 0.297426 H\n0.190483 0.297708 0.765942 H\n0.809517 0.702292 0.234058 H\n0.379765 0.294555 0.758702 H\n0.620235 0.705445 0.241298 H\n0.278428 0.345985 0.552329 H\n0.721572 0.654015 0.447671 H\n0.388232 0.270819 0.498662 H\n0.611768 0.729181 0.501338 H\n0.198600 0.278312 0.494670 H\n0.801400 0.721688 0.505330 H\n0.998005 0.295056 0.621170 H\n0.001995 0.704944 0.378830 H\n0.920719 0.205555 0.590671 H\n0.079281 0.794445 0.409329 H\n0.925791 0.224868 0.681357 H\n0.074209 0.775132 0.318643 H\n0.606721 0.164134 0.693774 H\n0.393279 0.835866 0.306226 H\n0.640300 0.083836 0.627801 H\n0.359700 0.916164 0.372199 H\n0.589114 0.196914 0.606209 H\n0.410886 0.803086 0.393791 H\n0.098759 0.089172 0.757987 H\n0.901241 0.910829 0.242013 H\n0.207680 0.988640 0.736779 H\n0.792320 0.011360 0.263221 H\n0.259936 0.057204 0.801908 H\n0.740064 0.942796 0.198092 H\n0.252704 0.956788 0.575005 H\n0.747296 0.043212 0.424995 H\n0.239329 0.030288 0.502764 H\n0.760671 0.969712 0.497236 H\n0.404683 0.999611 0.544405 H\n0.595317 0.000389 0.455595 H\n0.796150 0.688311 0.750038 H\n0.203850 0.311689 0.249962 H\n0.739512 0.625868 0.820689 H\n0.260488 0.374132 0.179311 H\n0.612765 0.671769 0.758485 H\n0.387235 0.328231 0.241515 H\n0.619625 0.763938 0.014215 H\n0.380375 0.236062 0.985785 H\n0.686717 0.690714 0.947892 H\n0.313283 0.309286 0.052108 H\n0.806149 0.744887 0.995472 H\n0.193851 0.255113 0.004528 H\n0.297233 0.867144 0.877914 H\n0.702767 0.132856 0.122086 H\n0.330340 0.775872 0.821637 H\n0.669660 0.224128 0.178363 H\n0.362775 0.761470 0.911864 H\n0.637225 0.238530 0.088136 H\n0.656124 0.902892 0.675855 H\n0.343876 0.097108 0.324145 H\n0.499893 0.853408 0.690858 H\n0.500107 0.146592 0.309142 H\n0.498638 0.967300 0.706773 H\n0.501362 0.032700 0.293227 H\n0.963772 0.842980 0.887907 H\n0.036228 0.157020 0.112093 H\n0.972482 0.832603 0.797168 H\n0.027518 0.167397 0.202832 H\n0.934145 0.939193 0.834713 H\n0.065855 0.060807 0.165287 H\n0.620945 0.053281 0.922718 H\n0.379055 0.946719 0.077282 H\n0.541516 0.064437 0.841463 H\n0.458484 0.935563 0.158537 H\n0.446362 0.025746 0.911841 H\n0.553638 0.974254 0.088159 H\n0.886290 0.970547 0.680364 H\n0.113710 0.029453 0.319636 H\n0.944049 0.022063 0.605305 H\n0.055951 0.977937 0.394695 H\n0.954889 0.905235 0.609684 H\n0.045111 0.094765 0.390316 H\n0.920222 0.911188 0.067707 H\n0.079778 0.088812 0.932293 H\n0.778886 0.916803 0.007626 H\n0.221114 0.083197 0.992374 H\n0.855808 0.012811 0.025651 H\n0.144192 0.987189 0.974349 H\n0.379828 0.647353 0.269316 H\n0.620172 0.352647 0.730684 H\n0.072729 0.679260 0.963534 H\n0.927271 0.320740 0.036466 H\n0.147693 0.813683 0.206183 H\n0.852307 0.186317 0.793817 H\n0.071995 0.582131 0.225540 H\n0.928005 0.417869 0.774460 H\n0.419989 0.500620 0.142203 H\n0.580011 0.499380 0.857797 H\n0.496683 0.731226 0.122870 H\n0.503317 0.268774 0.877130 H\n0.221352 0.832348 0.044954 H\n0.778648 0.167652 0.955046 H\n0.921554 0.726110 0.117632 H\n0.078446 0.273890 0.882368 H\n0.116166 0.505309 0.072085 H\n0.883834 0.494691 0.927915 H\n0.415762 0.611113 -0.000081 H\n0.584238 0.388887 0.000081 H\n0.641206 0.341159 0.534218 H\n0.358794 0.658841 0.465782 H\n0.935216 0.349741 0.223210 H\n0.064784 0.650259 0.776790 H\n0.862156 0.182704 0.457914 H\n0.137844 0.817296 0.542086 H\n0.952757 0.406923 0.489878 H\n0.047243 0.593077 0.510122 H\n0.605711 0.507066 0.418277 H\n0.394289 0.492934 0.581723 H\n0.513364 0.283386 0.385243 H\n0.486636 0.716614 0.614757 H\n0.780586 0.188957 0.297135 H\n0.219414 0.811043 0.702865 H\n0.090998 0.277109 0.370960 H\n0.909002 0.722891 0.629040 H\n0.908022 0.506090 0.343009 H\n0.091978 0.493910 0.656991 H\n0.597131 0.418525 0.268973 H\n0.402869 0.581475 0.731027 H\n0.280026 0.298850 0.728819 N\n0.719974 0.701150 0.271181 N\n0.289065 0.279113 0.530147 N\n0.710935 0.720887 0.469853 N\n0.987976 0.225238 0.632512 N\n0.012024 0.774762 0.367488 N\n0.568785 0.144236 0.643175 N\n0.431215 0.855764 0.356825 N\n0.210606 0.058289 0.750286 N\n0.789394 0.941711 0.249714 N\n0.289144 0.017583 0.554243 N\n0.710856 0.982417 0.445757 N\n0.707809 0.684470 0.787381 N\n0.292191 0.315530 0.212619 N\n0.699282 0.754359 0.971727 N\n0.300718 0.245641 0.028273 N\n0.371955 0.806466 0.867275 N\n0.628045 0.193534 0.132725 N\n0.564367 0.901817 0.711618 N\n0.435633 0.098183 0.288382 N\n0.913451 0.870123 0.839449 N\n0.086549 0.129877 0.160551 N\n0.554017 0.020615 0.887692 N\n0.445983 0.979385 0.112308 N\n0.886498 0.967765 0.623381 N\n0.113502 0.032235 0.376619 N\n0.821734 0.953120 0.049654 N\n0.178266 0.046880 0.950346 N\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Cs",
"Na",
"B",
"H",
"N"
],
"chemical_system": "B-Cs-H-N-Na",
"density": 1.1890327817791948,
"density_atomic": 0.09103171167245584,
"volume": 2197.0365746787943,
"volume_molar": 6.615431753791976,
"formula_full": "Cs4 Na4 B40 H124 N28",
"formula_reduced": "CsNaB10H31N7",
"formula_anonymous": "ABC7D10E31",
"energy": -1003.42467614,
"energy_per_atom": -5.0171233807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.31667614,
"band_gap": 2.8805,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.172000Z",
"spacegroup": 2
},
{
"id": "mp-560768",
"created_at": "2022-09-04T14:42:56.670741Z",
"structure_string": "Na8 Sr32 B24 O72\n1.0\n-7.656743 7.656743 7.656743\n7.656743 -7.656743 7.656743\n7.656743 7.656743 -7.656743\nNa Sr B O\n8 32 24 72\ndirect\n0.500000 0.000000 0.250000 Na\n0.250000 0.500000 0.000000 Na\n0.500000 0.000000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.250000 0.500000 Na\n0.000000 0.750000 0.500000 Na\n0.750000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Sr\n0.253197 0.003197 0.250000 Sr\n0.003197 0.250000 0.253197 Sr\n0.996803 0.746803 0.250000 Sr\n0.753197 0.503197 0.250000 Sr\n0.753197 0.750000 0.503197 Sr\n0.750000 0.503197 0.753197 Sr\n0.496803 0.246803 0.250000 Sr\n0.746803 0.250000 0.996803 Sr\n0.250000 0.496803 0.246803 Sr\n0.750000 0.003197 0.253197 Sr\n0.750000 0.246803 0.496803 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.246803 0.250000 0.496803 Sr\n0.253197 0.750000 0.003197 Sr\n0.496803 0.750000 0.246803 Sr\n0.250000 0.996803 0.746803 Sr\n0.250000 0.253197 0.003197 Sr\n0.246803 0.496803 0.750000 Sr\n0.000000 0.500000 0.500000 Sr\n0.503197 0.753197 0.750000 Sr\n0.003197 0.253197 0.750000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.503197 0.250000 0.753197 Sr\n0.000000 0.000000 0.000000 Sr\n0.996803 0.750000 0.746803 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.746803 0.996803 Sr\n0.250000 0.753197 0.503197 Sr\n0.746803 0.996803 0.750000 Sr\n0.488216 0.750000 0.011784 B\n0.261784 0.011784 0.023569 B\n0.023569 0.261784 0.011784 B\n0.238216 0.261784 0.750000 B\n0.523569 0.511784 0.761784 B\n0.738216 0.250000 0.761784 B\n0.988216 0.511784 0.250000 B\n0.738216 0.988216 0.976431 B\n0.761784 0.523569 0.511784 B\n0.238216 0.476431 0.488216 B\n0.750000 0.238216 0.261784 B\n0.250000 0.761784 0.738216 B\n0.476431 0.488216 0.238216 B\n0.761784 0.738216 0.250000 B\n0.988216 0.976431 0.738216 B\n0.511784 0.761784 0.523569 B\n0.261784 0.750000 0.238216 B\n0.488216 0.238216 0.476431 B\n0.011784 0.023569 0.261784 B\n0.011784 0.488216 0.750000 B\n0.750000 0.011784 0.488216 B\n0.511784 0.250000 0.988216 B\n0.976431 0.738216 0.988216 B\n0.250000 0.988216 0.511784 B\n0.103539 0.801770 0.051770 O\n0.596736 0.736993 0.591719 O\n0.236993 0.096736 0.091719 O\n0.994983 0.403264 0.640257 O\n0.908281 0.645274 0.005017 O\n0.596736 0.359743 0.005017 O\n0.903264 0.908281 0.763007 O\n0.494983 0.140257 0.903264 O\n0.645274 0.140257 0.736993 O\n0.505017 0.145274 0.408281 O\n0.640257 0.145274 0.236993 O\n0.763007 0.359743 0.854726 O\n0.263007 0.354726 0.859743 O\n0.801770 0.250000 0.698230 O\n0.903264 0.494983 0.140257 O\n0.198230 0.948230 0.896461 O\n0.301770 0.198230 0.750000 O\n0.854726 0.591719 0.494983 O\n0.591719 0.596736 0.736993 O\n0.750000 0.948230 0.551770 O\n0.494983 0.854726 0.591719 O\n0.236993 0.640257 0.145274 O\n0.551770 0.301770 0.603539 O\n0.096736 0.091719 0.236993 O\n0.403264 0.640257 0.994983 O\n0.551770 0.750000 0.948230 O\n0.051770 0.448230 0.250000 O\n0.448230 0.250000 0.051770 O\n0.948230 0.896461 0.198230 O\n0.250000 0.698230 0.801770 O\n0.145274 0.408281 0.505017 O\n0.591719 0.494983 0.854726 O\n0.354726 0.994983 0.091719 O\n0.763007 0.903264 0.908281 O\n0.603539 0.551770 0.301770 O\n0.640257 0.994983 0.403264 O\n0.005017 0.596736 0.359743 O\n0.736993 0.591719 0.596736 O\n0.698230 0.801770 0.250000 O\n0.198230 0.750000 0.301770 O\n0.396461 0.448230 0.698230 O\n0.908281 0.763007 0.903264 O\n0.896461 0.198230 0.948230 O\n0.645274 0.005017 0.908281 O\n0.140257 0.903264 0.494983 O\n0.091719 0.354726 0.994983 O\n0.354726 0.859743 0.263007 O\n0.948230 0.551770 0.750000 O\n0.359743 0.005017 0.596736 O\n0.408281 0.403264 0.263007 O\n0.736993 0.645274 0.140257 O\n0.096736 0.505017 0.859743 O\n0.698230 0.396461 0.448230 O\n0.250000 0.051770 0.448230 O\n0.859743 0.096736 0.505017 O\n0.145274 0.236993 0.640257 O\n0.750000 0.301770 0.198230 O\n0.359743 0.854726 0.763007 O\n0.448230 0.698230 0.396461 O\n0.408281 0.505017 0.145274 O\n0.801770 0.051770 0.103539 O\n0.403264 0.263007 0.408281 O\n0.091719 0.236993 0.096736 O\n0.505017 0.859743 0.096736 O\n0.140257 0.736993 0.645274 O\n0.854726 0.763007 0.359743 O\n0.005017 0.908281 0.645274 O\n0.263007 0.408281 0.403264 O\n0.051770 0.103539 0.801770 O\n0.994983 0.091719 0.354726 O\n0.859743 0.263007 0.354726 O\n0.301770 0.603539 0.551770 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Na",
"Sr",
"B",
"O"
],
"chemical_system": "B-Na-O-Sr",
"density": 4.068445706036288,
"density_atomic": 0.07574373321046263,
"volume": 1795.528081803262,
"volume_molar": 7.950678564082381,
"formula_full": "Na8 Sr32 B24 O72",
"formula_reduced": "NaSr4(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1003.46965654,
"energy_per_atom": -7.3784533569117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.00565654,
"band_gap": 3.9798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0404858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.516000Z",
"spacegroup": 230
},
{
"id": "mp-1099653",
"created_at": "2022-09-04T14:39:36.037773Z",
"structure_string": "Sr8 Ca24 Fe4 Co28 O80\n1.0\n-0.005044 -0.001664 10.707882\n11.188928 0.005784 -0.004448\n-5.584059 15.341254 -5.354696\nSr Ca Fe Co O\n8 24 4 28 80\ndirect\n0.307801 0.563553 0.607630 Sr\n0.806330 0.061999 0.610210 Sr\n0.198462 0.439246 0.893653 Sr\n0.052959 0.291173 0.607770 Sr\n0.056414 0.799387 0.610493 Sr\n0.561442 0.297682 0.609689 Sr\n0.451113 0.204306 0.891568 Sr\n0.941332 0.199400 0.383657 Sr\n0.305448 0.063880 0.110429 Ca\n0.304958 0.059673 0.604839 Ca\n0.306745 0.570320 0.111831 Ca\n0.805455 0.067532 0.107577 Ca\n0.803798 0.566002 0.110483 Ca\n0.803268 0.566227 0.606867 Ca\n0.197914 0.433646 0.387981 Ca\n0.197154 0.926482 0.389177 Ca\n0.195934 0.933334 0.895720 Ca\n0.696605 0.436360 0.390662 Ca\n0.699061 0.430543 0.895642 Ca\n0.692662 0.935694 0.389015 Ca\n0.697938 0.938720 0.892212 Ca\n0.053367 0.291320 0.110567 Ca\n0.059675 0.792867 0.110520 Ca\n0.556899 0.294543 0.111921 Ca\n0.552756 0.795176 0.110822 Ca\n0.555314 0.795527 0.607016 Ca\n0.449362 0.207571 0.388155 Ca\n0.445085 0.707005 0.389447 Ca\n0.442933 0.714728 0.895498 Ca\n0.943191 0.206124 0.893330 Ca\n0.946880 0.703138 0.388704 Ca\n0.949352 0.709155 0.894742 Ca\n0.102092 0.594581 0.749175 Fe\n0.615526 0.600019 0.755544 Fe\n0.363100 0.412600 0.751989 Fe\n0.361947 0.909906 0.751776 Fe\n0.007299 0.000287 0.002417 Co\n-0.000923 0.992628 0.491260 Co\n0.007218 0.502081 0.005541 Co\n0.000519 0.498619 0.495009 Co\n0.507099 0.001192 0.002941 Co\n0.503020 0.998406 0.495453 Co\n0.507661 0.503492 0.003622 Co\n0.505532 0.499398 0.494987 Co\n0.255931 0.251375 0.004806 Co\n0.253839 0.244449 0.493884 Co\n0.256787 0.752995 0.003534 Co\n0.254922 0.747113 0.497336 Co\n0.758730 0.252704 0.006633 Co\n0.748982 0.248895 0.490878 Co\n0.756298 0.751556 0.000687 Co\n0.749927 0.746798 0.492925 Co\n0.110215 0.089681 0.246892 Co\n0.109414 0.091825 0.755676 Co\n0.107081 0.591998 0.248354 Co\n0.605953 0.094247 0.249778 Co\n0.608864 0.091324 0.747725 Co\n0.607964 0.594850 0.249268 Co\n0.356891 0.405954 0.248535 Co\n0.358752 0.906372 0.251202 Co\n0.857857 0.409305 0.249804 Co\n0.857798 0.408315 0.753298 Co\n0.856981 0.901105 0.245768 Co\n0.857014 0.902221 0.752996 Co\n0.121479 0.108592 0.488469 O\n0.127817 0.125943 0.991755 O\n0.122667 0.614861 0.481641 O\n0.123941 0.626130 0.991395 O\n0.616598 0.123242 0.480789 O\n0.629483 0.125889 0.994380 O\n0.620236 0.618645 0.485002 O\n0.630040 0.631208 0.989942 O\n0.130282 0.386593 0.016981 O\n0.137267 0.366097 0.502820 O\n0.136521 0.883504 0.015324 O\n0.134979 0.872553 0.505197 O\n0.639695 0.385949 0.018194 O\n0.639219 0.382600 0.508109 O\n0.634673 0.888902 0.016340 O\n0.632340 0.871297 0.506028 O\n0.365240 0.119736 0.483888 O\n0.379081 0.110822 0.993623 O\n0.372040 0.618394 0.482993 O\n0.379219 0.624007 0.994404 O\n0.864141 0.115682 0.483778 O\n0.874097 0.113372 0.988243 O\n0.866987 0.620794 0.483253 O\n0.877789 0.609816 0.989662 O\n0.381066 0.378483 0.017263 O\n0.387043 0.380629 0.502527 O\n0.387518 0.883477 0.017521 O\n0.382075 0.880774 0.508410 O\n0.884659 0.379031 0.015129 O\n0.879078 0.383957 0.508657 O\n0.885972 0.877489 0.015768 O\n0.881061 0.880246 0.500814 O\n0.090887 0.102769 0.141558 O\n0.083710 0.086147 0.644689 O\n0.088035 0.603195 0.141476 O\n0.076296 0.591909 0.635622 O\n0.589693 0.106499 0.144915 O\n0.581240 0.090361 0.637765 O\n0.588881 0.605986 0.143008 O\n0.588244 0.601220 0.640893 O\n0.444705 0.398545 0.356014 O\n0.451423 0.404579 0.862677 O\n0.442766 0.898306 0.358185 O\n0.456534 0.902115 0.863020 O\n0.945066 0.407084 0.357909 O\n0.941739 0.394828 0.858672 O\n0.945068 0.896773 0.354888 O\n0.946729 0.895496 0.860453 O\n0.335538 0.287199 0.142172 O\n0.334394 0.289298 0.640786 O\n0.339621 0.789379 0.145700 O\n0.336169 0.793773 0.639426 O\n0.842689 0.288982 0.145036 O\n0.828258 0.300078 0.643036 O\n0.837075 0.784626 0.139306 O\n0.829882 0.793319 0.642650 O\n0.192552 0.207718 0.354381 O\n0.192781 0.206706 0.863858 O\n0.194516 0.706163 0.354502 O\n0.199027 0.714750 0.858163 O\n0.686355 0.211198 0.359543 O\n0.692858 0.207631 0.855217 O\n0.692616 0.711877 0.354833 O\n0.707762 0.721246 0.864858 O\n0.424791 0.066744 0.249299 O\n0.424265 0.065658 0.743967 O\n0.425580 0.567026 0.249336 O\n0.434964 0.575849 0.758218 O\n0.925931 0.056019 0.239795 O\n0.929933 0.065494 0.758721 O\n0.924642 0.569114 0.248203 O\n0.922568 0.572168 0.752331 O\n0.174490 0.431454 0.248274 O\n0.182238 0.439867 0.750303 O\n0.176153 0.929478 0.249691 O\n0.185817 0.934996 0.760546 O\n0.675465 0.433473 0.249554 O\n0.679419 0.440820 0.760159 O\n0.677342 0.934911 0.249645 O\n0.673090 0.929859 0.750925 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.3506186709937795,
"density_atomic": 0.07833421092236038,
"volume": 1838.277277634457,
"volume_molar": 7.687753140155763,
"formula_full": "Sr8 Ca24 Fe4 Co28 O80",
"formula_reduced": "Sr2Ca6FeCo7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1003.68815924,
"energy_per_atom": -6.970056661388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -893.84015924,
"band_gap": 0.0405000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.499000Z",
"spacegroup": 1
},
{
"id": "mp-561406",
"created_at": "2022-09-04T14:46:52.425230Z",
"structure_string": "K12 Nb24 V4 O76\n1.0\n4.642200 -8.040526 0.000000\n4.642200 8.040526 0.000000\n0.000000 0.000000 24.467173\nK Nb V O\n12 24 4 76\ndirect\n0.594175 0.594175 0.741088 K\n0.405825 0.000000 0.741088 K\n0.416733 0.416733 0.500000 K\n0.000000 0.405825 0.741088 K\n0.000000 0.405825 0.258912 K\n0.403891 0.403891 0.000000 K\n0.000000 0.596109 0.000000 K\n0.596109 0.000000 0.000000 K\n0.583267 0.000000 0.500000 K\n0.000000 0.583267 0.500000 K\n0.405825 0.000000 0.258912 K\n0.594175 0.594175 0.258912 K\n0.000000 0.757127 0.825776 Nb\n0.000000 0.232212 0.421621 Nb\n0.000000 0.232212 0.578379 Nb\n0.000000 0.757127 0.174224 Nb\n0.253249 0.000000 0.077811 Nb\n0.000000 0.000000 0.301079 Nb\n0.333333 0.666667 0.131206 Nb\n0.000000 0.000000 0.698921 Nb\n0.666667 0.333333 0.868794 Nb\n0.746751 0.746751 0.922189 Nb\n0.333333 0.666667 0.868794 Nb\n0.767788 0.767788 0.578379 Nb\n0.666667 0.333333 0.131206 Nb\n0.000000 0.253249 0.077811 Nb\n0.232212 0.000000 0.578379 Nb\n0.232212 0.000000 0.421621 Nb\n0.000000 0.253249 0.922189 Nb\n0.757127 0.000000 0.825776 Nb\n0.242873 0.242873 0.825776 Nb\n0.757127 0.000000 0.174224 Nb\n0.767788 0.767788 0.421621 Nb\n0.242873 0.242873 0.174224 Nb\n0.746751 0.746751 0.077811 Nb\n0.253249 0.000000 0.922189 Nb\n0.666667 0.333333 0.618565 V\n0.666667 0.333333 0.381435 V\n0.333333 0.666667 0.381435 V\n0.333333 0.666667 0.618565 V\n0.000000 0.822711 0.246255 O\n0.209983 0.000000 0.838686 O\n0.174947 0.174947 0.566905 O\n0.315585 0.481783 0.824263 O\n0.688584 0.518053 0.920621 O\n0.174331 0.475845 0.592259 O\n0.000000 0.209983 0.838686 O\n0.481947 0.170531 0.079379 O\n0.481947 0.170531 0.920621 O\n0.481783 0.315585 0.824263 O\n0.174331 0.475845 0.407741 O\n0.000000 0.208261 0.000000 O\n0.524155 0.698486 0.407741 O\n0.285518 0.000000 0.500000 O\n0.803891 0.000000 0.090554 O\n0.209983 0.000000 0.161314 O\n0.714482 0.714482 0.500000 O\n0.518217 0.833802 0.175737 O\n0.822711 0.000000 0.246255 O\n0.333333 0.666667 0.313158 O\n0.524155 0.698486 0.592259 O\n0.196109 0.196109 0.090554 O\n0.000000 0.803891 0.909446 O\n0.833802 0.518217 0.824263 O\n0.177407 0.000000 0.341546 O\n0.790017 0.790017 0.161314 O\n0.301514 0.825669 0.407741 O\n0.825669 0.301514 0.592259 O\n0.170531 0.481947 0.079379 O\n0.000000 0.803891 0.090554 O\n0.000000 0.177407 0.658454 O\n0.684415 0.166198 0.824263 O\n0.666667 0.333333 0.686842 O\n0.174947 0.174947 0.433095 O\n0.803891 0.000000 0.909446 O\n0.301514 0.825669 0.592259 O\n0.333333 0.666667 0.686842 O\n0.000000 0.822711 0.753745 O\n0.518053 0.688584 0.079379 O\n0.177289 0.177289 0.246255 O\n0.166198 0.684415 0.175737 O\n0.688584 0.518053 0.079379 O\n0.829469 0.311416 0.920621 O\n0.166198 0.684415 0.824263 O\n0.000000 0.825053 0.566905 O\n0.791739 0.791739 0.000000 O\n0.825669 0.301514 0.407741 O\n0.833802 0.518217 0.175737 O\n0.518217 0.833802 0.824263 O\n0.825053 0.000000 0.433095 O\n0.000000 0.177407 0.341546 O\n0.000000 0.209983 0.161314 O\n0.311416 0.829469 0.920621 O\n0.475845 0.174331 0.407741 O\n0.475845 0.174331 0.592259 O\n0.829469 0.311416 0.079379 O\n0.684415 0.166198 0.175737 O\n0.822711 0.000000 0.753745 O\n0.208261 0.000000 0.000000 O\n0.666667 0.333333 0.313158 O\n0.481783 0.315585 0.175737 O\n0.518053 0.688584 0.920621 O\n0.177407 0.000000 0.658454 O\n0.315585 0.481783 0.175737 O\n0.825053 0.000000 0.566905 O\n0.170531 0.481947 0.920621 O\n0.000000 0.285518 0.500000 O\n0.000000 0.825053 0.433095 O\n0.311416 0.829469 0.079379 O\n0.698486 0.524155 0.407741 O\n0.177289 0.177289 0.753745 O\n0.822593 0.822593 0.341546 O\n0.790017 0.790017 0.838686 O\n0.822593 0.822593 0.658454 O\n0.698486 0.524155 0.592259 O\n0.196109 0.196109 0.909446 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"K",
"Nb",
"V",
"O"
],
"chemical_system": "K-Nb-O-V",
"density": 3.744399836999444,
"density_atomic": 0.06350909044263515,
"volume": 1826.5101765986944,
"volume_molar": 9.482328778491203,
"formula_full": "K12 Nb24 V4 O76",
"formula_reduced": "K3Nb6VO19",
"formula_anonymous": "AB3C6D19",
"energy": -1003.7165656,
"energy_per_atom": -8.652729013793103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.7045656,
"band_gap": 2.3407,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1666621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.433000Z",
"spacegroup": 189
},
{
"id": "mp-6575",
"created_at": "2022-09-04T14:39:13.623559Z",
"structure_string": "Ba32 Na8 B24 O72\n1.0\n-8.019220 8.019220 8.019220\n8.019220 -8.019220 8.019220\n8.019220 8.019220 -8.019220\nBa Na B O\n32 8 24 72\ndirect\n0.001361 0.751361 0.250000 Ba\n0.751361 0.001361 0.750000 Ba\n0.751361 0.250000 0.001361 Ba\n0.750000 0.498639 0.748639 Ba\n0.748639 0.750000 0.498639 Ba\n0.250000 0.001361 0.751361 Ba\n0.750000 0.751361 0.001361 Ba\n0.250000 0.748639 0.498639 Ba\n0.498639 0.250000 0.748639 Ba\n0.001361 0.750000 0.751361 Ba\n0.748639 0.498639 0.250000 Ba\n0.498639 0.748639 0.750000 Ba\n0.998639 0.248639 0.750000 Ba\n0.248639 0.998639 0.250000 Ba\n0.248639 0.750000 0.998639 Ba\n0.250000 0.501361 0.251361 Ba\n0.251361 0.250000 0.501361 Ba\n0.750000 0.998639 0.248639 Ba\n0.250000 0.248639 0.998639 Ba\n0.750000 0.251361 0.501361 Ba\n0.501361 0.750000 0.251361 Ba\n0.998639 0.250000 0.248639 Ba\n0.251361 0.501361 0.750000 Ba\n0.501361 0.251361 0.250000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.250000 Na\n0.250000 0.500000 0.000000 Na\n0.000000 0.250000 0.500000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.750000 0.500000 0.000000 Na\n0.000000 0.750000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.733592 0.983592 0.967184 B\n0.483592 0.233592 0.467184 B\n0.016408 0.483592 0.750000 B\n0.233592 0.266408 0.750000 B\n0.233592 0.467184 0.483592 B\n0.266408 0.750000 0.233592 B\n0.750000 0.016408 0.483592 B\n0.467184 0.483592 0.233592 B\n0.750000 0.233592 0.266408 B\n0.516408 0.250000 0.983592 B\n0.967184 0.733592 0.983592 B\n0.983592 0.967184 0.733592 B\n0.250000 0.766408 0.733592 B\n0.532816 0.516408 0.766408 B\n0.250000 0.983592 0.516408 B\n0.733592 0.250000 0.766408 B\n0.766408 0.532816 0.516408 B\n0.766408 0.733592 0.250000 B\n0.983592 0.516408 0.250000 B\n0.516408 0.766408 0.532816 B\n0.266408 0.016408 0.032816 B\n0.483592 0.750000 0.016408 B\n0.032816 0.266408 0.016408 B\n0.016408 0.032816 0.266408 B\n0.355599 0.000994 0.598611 O\n0.794436 0.250000 0.705564 O\n0.250000 0.044436 0.455564 O\n0.411129 0.455564 0.705564 O\n0.250000 0.705564 0.794436 O\n0.044436 0.088871 0.794436 O\n0.088871 0.794436 0.044436 O\n0.794436 0.044436 0.088871 O\n0.500994 0.145395 0.402383 O\n0.098611 0.500994 0.855599 O\n0.145395 0.243013 0.644401 O\n0.256987 0.402383 0.401389 O\n0.243013 0.644401 0.145395 O\n0.855599 0.098611 0.500994 O\n0.402383 0.401389 0.256987 O\n0.855599 0.256987 0.354605 O\n0.098611 0.097617 0.243013 O\n0.097617 0.243013 0.098611 O\n0.401389 0.644401 0.999006 O\n0.402383 0.500994 0.145395 O\n0.145395 0.402383 0.500994 O\n0.354605 0.855599 0.256987 O\n0.644401 0.999006 0.401389 O\n0.243013 0.098611 0.097617 O\n0.354605 0.999006 0.097617 O\n0.999006 0.401389 0.644401 O\n0.500994 0.855599 0.098611 O\n0.256987 0.354605 0.855599 O\n0.644401 0.145395 0.243013 O\n0.401389 0.256987 0.402383 O\n0.999006 0.097617 0.354605 O\n0.097617 0.354605 0.999006 O\n0.499006 0.854605 0.597617 O\n0.901389 0.499006 0.144401 O\n0.854605 0.756987 0.355599 O\n0.743013 0.597617 0.598611 O\n0.756987 0.355599 0.854605 O\n0.144401 0.901389 0.499006 O\n0.597617 0.598611 0.743013 O\n0.144401 0.743013 0.645395 O\n0.901389 0.902383 0.756987 O\n0.902383 0.756987 0.901389 O\n0.598611 0.355599 0.000994 O\n0.597617 0.499006 0.854605 O\n0.854605 0.597617 0.499006 O\n0.645395 0.144401 0.743013 O\n0.455564 0.250000 0.044436 O\n0.756987 0.901389 0.902383 O\n0.645395 0.000994 0.902383 O\n0.000994 0.598611 0.355599 O\n0.499006 0.144401 0.901389 O\n0.743013 0.645395 0.144401 O\n0.705564 0.411129 0.455564 O\n0.598611 0.743013 0.597617 O\n0.000994 0.902383 0.645395 O\n0.902383 0.645395 0.000994 O\n0.544436 0.294436 0.588871 O\n0.955564 0.544436 0.750000 O\n0.294436 0.205564 0.750000 O\n0.294436 0.588871 0.544436 O\n0.205564 0.750000 0.294436 O\n0.750000 0.955564 0.544436 O\n0.588871 0.544436 0.294436 O\n0.750000 0.294436 0.205564 O\n0.955564 0.911129 0.205564 O\n0.911129 0.205564 0.955564 O\n0.544436 0.750000 0.955564 O\n0.205564 0.955564 0.911129 O\n0.455564 0.705564 0.411129 O\n0.044436 0.455564 0.250000 O\n0.705564 0.794436 0.250000 O\n0.355599 0.854605 0.756987 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Ba",
"Na",
"B",
"O"
],
"chemical_system": "B-Ba-Na-O",
"density": 4.821756309986557,
"density_atomic": 0.06592991756122246,
"volume": 2062.7964516065185,
"volume_molar": 9.134154846178664,
"formula_full": "Ba32 Na8 B24 O72",
"formula_reduced": "Ba4Na(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1003.77519372,
"energy_per_atom": -7.380699953823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.31119372,
"band_gap": 3.9839,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.06019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.186000Z",
"spacegroup": 230
},
{
"id": "mp-559530",
"created_at": "2022-09-04T14:45:06.973973Z",
"structure_string": "Ti20 P16 O80\n1.0\n7.607652 0.000000 0.000000\n0.000000 12.997571 0.000000\n0.000000 0.000000 14.578707\nTi P O\n20 16 80\ndirect\n0.605966 0.143732 0.176550 Ti\n0.876033 0.376170 0.441607 Ti\n0.647594 0.383903 0.053659 Ti\n0.105966 0.356268 0.823450 Ti\n0.394034 0.643732 0.323450 Ti\n0.623967 0.623830 0.941607 Ti\n0.150493 0.607450 0.705112 Ti\n0.123967 0.876170 0.058393 Ti\n0.904225 0.134056 0.329304 Ti\n0.147594 0.116097 0.946341 Ti\n0.595775 0.865944 0.829304 Ti\n0.852406 0.616097 0.553659 Ti\n0.894034 0.856268 0.676550 Ti\n0.404225 0.365944 0.670696 Ti\n0.349507 0.392550 0.205112 Ti\n0.095775 0.634056 0.170696 Ti\n0.376033 0.123830 0.558393 Ti\n0.352406 0.883903 0.446341 Ti\n0.849507 0.107450 0.794888 Ti\n0.650493 0.892550 0.294888 Ti\n0.479140 0.756977 0.121728 P\n0.733917 0.995873 0.499815 P\n0.979140 0.743023 0.878272 P\n0.266083 0.495873 0.000185 P\n0.020860 0.243023 0.621728 P\n0.759751 0.490689 0.753288 P\n0.520860 0.256977 0.378272 P\n0.259751 0.009311 0.246712 P\n0.500743 0.743988 0.627695 P\n0.766083 0.004127 0.999815 P\n0.000743 0.756012 0.372305 P\n0.999257 0.256012 0.127695 P\n0.240249 0.990689 0.746712 P\n0.740249 0.509311 0.253288 P\n0.233917 0.504127 0.500185 P\n0.499257 0.243988 0.872305 P\n0.115883 0.432324 0.445101 O\n0.162490 0.424012 0.935917 O\n0.884857 0.186329 0.192138 O\n0.139107 0.556973 0.061229 O\n0.860237 0.676825 0.938521 O\n0.880512 0.553637 0.686927 O\n0.137557 0.312097 0.686640 O\n0.362443 0.687903 0.186640 O\n0.639107 0.943027 0.938771 O\n0.862443 0.812097 0.813360 O\n0.375581 0.929406 0.803172 O\n0.907464 0.689265 0.444089 O\n0.799102 0.498895 0.502261 O\n0.662490 0.075988 0.064083 O\n0.620856 0.925540 0.433774 O\n0.459018 0.249396 0.621140 O\n0.618030 0.585180 0.304643 O\n0.906816 0.172788 0.683440 O\n0.700898 0.501105 0.002261 O\n0.637848 0.184762 0.816766 O\n0.139763 0.176825 0.561479 O\n0.619488 0.446363 0.186927 O\n0.406816 0.327212 0.316560 O\n0.464466 0.764366 0.361713 O\n0.875581 0.570594 0.196828 O\n0.860893 0.056973 0.438771 O\n0.624405 0.667873 0.578696 O\n0.118030 0.914820 0.695357 O\n0.904642 0.311755 0.562919 O\n0.615143 0.813671 0.692138 O\n0.964466 0.735634 0.638287 O\n0.230280 0.488222 0.741183 O\n0.535534 0.264366 0.138287 O\n0.093184 0.672788 0.816560 O\n0.730280 0.011778 0.258817 O\n0.362152 0.684762 0.683234 O\n0.615883 0.067676 0.554899 O\n0.595358 0.688245 0.062919 O\n0.337510 0.575988 0.435917 O\n0.035534 0.235634 0.861713 O\n0.881970 0.414820 0.804643 O\n0.592536 0.310735 0.944089 O\n0.137848 0.315238 0.183234 O\n0.637557 0.187903 0.313360 O\n0.115143 0.686329 0.307862 O\n0.407464 0.810735 0.555911 O\n0.593184 0.827212 0.183440 O\n0.335078 0.061545 0.679931 O\n0.879144 0.074460 0.933774 O\n0.360893 0.443027 0.561229 O\n0.120856 0.574460 0.566226 O\n0.119488 0.053637 0.813073 O\n0.200898 0.998895 0.997739 O\n0.862152 0.815238 0.316766 O\n0.540982 0.749396 0.878860 O\n0.040982 0.750604 0.121140 O\n0.884117 0.932324 0.054899 O\n0.835078 0.438455 0.320069 O\n0.092536 0.189265 0.055911 O\n0.639763 0.323175 0.438521 O\n0.375595 0.167873 0.921304 O\n0.360237 0.823175 0.061479 O\n0.837510 0.924012 0.564083 O\n0.380512 0.946363 0.313073 O\n0.664922 0.561545 0.820069 O\n0.384117 0.567676 0.945101 O\n0.164922 0.938455 0.179931 O\n0.959018 0.250604 0.378860 O\n0.095358 0.811755 0.937081 O\n0.624419 0.429406 0.696828 O\n0.269720 0.511778 0.241183 O\n0.404642 0.188245 0.437081 O\n0.769720 0.988222 0.758817 O\n0.384857 0.313671 0.807862 O\n0.124405 0.832127 0.421304 O\n0.379144 0.425540 0.066226 O\n0.381970 0.085180 0.195357 O\n0.124419 0.070594 0.303172 O\n0.875595 0.332127 0.078696 O\n0.299102 0.001105 0.497739 O\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 3.1480134164196283,
"density_atomic": 0.0804685442857868,
"volume": 1441.5570833246593,
"volume_molar": 7.483844542548403,
"formula_full": "Ti20 P16 O80",
"formula_reduced": "Ti5(PO5)4",
"formula_anonymous": "A4B5C20",
"energy": -1003.78310776,
"energy_per_atom": -8.653302653103449,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.82310776,
"band_gap": 2.8933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.661000Z",
"spacegroup": 19
},
{
"id": "mp-1214408",
"created_at": "2022-09-04T14:41:11.231142Z",
"structure_string": "Cr16 P24 O84\n1.0\n7.546204 0.000000 0.000000\n0.000000 9.626112 0.000000\n0.000000 0.000000 21.670488\nCr P O\n16 24 84\ndirect\n0.555895 0.238451 0.003348 Cr\n0.444105 0.761549 0.996652 Cr\n0.444105 0.738451 0.496652 Cr\n0.055895 0.761549 0.996652 Cr\n0.555895 0.261549 0.503348 Cr\n0.944105 0.238451 0.003348 Cr\n0.944105 0.261549 0.503348 Cr\n0.055895 0.738451 0.496652 Cr\n0.055612 0.220558 0.255828 Cr\n0.944388 0.779442 0.744172 Cr\n0.944388 0.720558 0.244172 Cr\n0.555612 0.779442 0.744172 Cr\n0.055612 0.279442 0.755828 Cr\n0.444388 0.220558 0.255828 Cr\n0.444388 0.279442 0.755828 Cr\n0.555612 0.720558 0.244172 Cr\n0.250000 0.657713 0.357296 P\n0.750000 0.342287 0.642704 P\n0.750000 0.157713 0.142704 P\n0.250000 0.842287 0.857296 P\n0.250000 0.030839 0.060622 P\n0.750000 0.969161 0.939378 P\n0.750000 0.530839 0.439378 P\n0.250000 0.469161 0.560622 P\n0.250000 0.554776 0.699262 P\n0.750000 0.445224 0.300738 P\n0.750000 0.054776 0.800738 P\n0.250000 0.945224 0.199262 P\n0.250000 0.501099 0.189105 P\n0.750000 0.498901 0.810895 P\n0.750000 0.001099 0.310895 P\n0.250000 0.998901 0.689105 P\n0.250000 0.466957 0.046655 P\n0.750000 0.533043 0.953345 P\n0.750000 0.966957 0.453345 P\n0.250000 0.033043 0.546655 P\n0.250000 0.329701 0.390169 P\n0.750000 0.670299 0.609831 P\n0.750000 0.829701 0.109831 P\n0.250000 0.170299 0.890169 P\n0.250000 0.603965 0.521203 O\n0.750000 0.396035 0.478797 O\n0.750000 0.103965 0.978797 O\n0.250000 0.896035 0.021203 O\n0.250000 0.087953 0.232503 O\n0.750000 0.912047 0.767497 O\n0.750000 0.587953 0.267497 O\n0.250000 0.412047 0.732503 O\n0.078390 0.578312 0.200094 O\n0.921610 0.421688 0.799906 O\n0.921610 0.078312 0.299906 O\n0.578390 0.421688 0.799906 O\n0.078390 0.921688 0.700094 O\n0.421610 0.578312 0.200094 O\n0.421610 0.921688 0.700094 O\n0.578390 0.078312 0.299906 O\n0.250000 0.246758 0.327800 O\n0.750000 0.753242 0.672200 O\n0.750000 0.746758 0.172200 O\n0.250000 0.253242 0.827800 O\n0.080964 0.397460 0.027039 O\n0.919036 0.602540 0.972961 O\n0.919036 0.897460 0.472961 O\n0.580964 0.602540 0.972961 O\n0.080964 0.102540 0.527039 O\n0.419036 0.397460 0.027039 O\n0.419036 0.102540 0.527039 O\n0.580964 0.897460 0.472961 O\n0.250000 0.522149 0.628458 O\n0.750000 0.477851 0.371542 O\n0.750000 0.022149 0.871542 O\n0.250000 0.977851 0.128458 O\n0.250000 0.354873 0.220527 O\n0.750000 0.645127 0.779473 O\n0.750000 0.854873 0.279473 O\n0.250000 0.145127 0.720527 O\n0.078866 0.299511 0.425271 O\n0.921134 0.700489 0.574729 O\n0.921134 0.799511 0.074729 O\n0.578866 0.700489 0.574729 O\n0.078866 0.200489 0.925271 O\n0.421134 0.299511 0.425271 O\n0.421134 0.200489 0.925271 O\n0.578866 0.799511 0.074729 O\n0.250000 0.625022 0.028784 O\n0.750000 0.374978 0.971216 O\n0.750000 0.125022 0.471216 O\n0.250000 0.874978 0.528784 O\n0.579870 0.191551 0.177610 O\n0.420130 0.808449 0.822390 O\n0.420130 0.691551 0.322390 O\n0.079870 0.808449 0.822390 O\n0.579870 0.308449 0.677610 O\n0.920130 0.191551 0.177610 O\n0.920130 0.308449 0.677610 O\n0.079870 0.691551 0.322390 O\n0.250000 0.459935 0.118872 O\n0.750000 0.540065 0.881128 O\n0.750000 0.959935 0.381128 O\n0.250000 0.040065 0.618872 O\n0.578450 0.372596 0.288072 O\n0.421550 0.627404 0.711928 O\n0.421550 0.872596 0.211928 O\n0.078450 0.627404 0.711928 O\n0.578450 0.127404 0.788072 O\n0.921550 0.372596 0.288072 O\n0.921550 0.127404 0.788072 O\n0.078450 0.872596 0.211928 O\n0.078370 0.107750 0.051649 O\n0.921630 0.892250 0.948351 O\n0.921630 0.607750 0.448351 O\n0.578370 0.892250 0.948351 O\n0.078370 0.392250 0.551649 O\n0.421630 0.107750 0.051649 O\n0.421630 0.392250 0.551649 O\n0.578370 0.607750 0.448351 O\n0.250000 0.492206 0.371200 O\n0.750000 0.507794 0.628800 O\n0.750000 0.992206 0.128800 O\n0.250000 0.007794 0.871200 O\n0.250000 0.735652 0.421323 O\n0.750000 0.264348 0.578677 O\n0.750000 0.235652 0.078677 O\n0.250000 0.764348 0.921323 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.079451418732328,
"density_atomic": 0.07877230284545444,
"volume": 1574.157356339817,
"volume_molar": 7.644997724409562,
"formula_full": "Cr16 P24 O84",
"formula_reduced": "Cr4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -1003.8452299,
"energy_per_atom": -8.095526047580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.1532299,
"band_gap": 2.8209000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7508582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.373000Z",
"spacegroup": 62
},
{
"id": "mp-558115",
"created_at": "2022-09-04T14:48:22.424444Z",
"structure_string": "Si40 O80\n1.0\n14.551761 -6.960310 0.000000\n14.551761 6.960310 0.000000\n11.222548 0.000000 11.586806\nSi O\n40 80\ndirect\n0.769957 0.129582 0.772842 Si\n0.813402 0.384651 0.009588 Si\n0.772825 0.030047 0.400073 Si\n0.030047 0.400073 0.772825 Si\n0.011499 0.223049 0.765151 Si\n0.227175 0.969953 0.599927 Si\n0.213594 0.213594 0.213594 Si\n0.615614 0.647578 0.233813 Si\n0.230043 0.870418 0.227158 Si\n0.615349 0.990412 0.186598 Si\n0.129582 0.772842 0.769957 Si\n0.223049 0.765151 0.011499 Si\n0.599927 0.227175 0.969953 Si\n0.766187 0.384386 0.352422 Si\n0.227158 0.230043 0.870418 Si\n0.009588 0.813402 0.384651 Si\n0.647578 0.233813 0.615614 Si\n0.026361 0.647471 0.628920 Si\n0.186598 0.615349 0.990412 Si\n0.765151 0.011499 0.223049 Si\n0.988501 0.776951 0.234849 Si\n0.371080 0.973639 0.352529 Si\n0.786406 0.786406 0.786406 Si\n0.772842 0.769957 0.129582 Si\n0.863152 0.863152 0.863152 Si\n0.776951 0.234849 0.988501 Si\n0.400073 0.772825 0.030047 Si\n0.352422 0.766187 0.384386 Si\n0.969953 0.599927 0.227175 Si\n0.384651 0.009588 0.813402 Si\n0.870418 0.227158 0.230043 Si\n0.990412 0.186598 0.615349 Si\n0.233813 0.615614 0.647578 Si\n0.352529 0.371080 0.973639 Si\n0.647471 0.628920 0.026361 Si\n0.973639 0.352529 0.371080 Si\n0.628920 0.026361 0.647471 Si\n0.234849 0.988501 0.776951 Si\n0.384386 0.352422 0.766187 Si\n0.136848 0.136848 0.136848 Si\n0.523892 0.668097 0.032275 O\n0.967725 0.476108 0.331903 O\n0.951398 0.281859 0.506976 O\n0.752366 0.344317 0.996958 O\n0.104625 0.791544 0.120807 O\n0.331903 0.967725 0.476108 O\n0.702714 0.899844 0.718377 O\n0.722007 0.893042 0.132148 O\n0.824814 0.824814 0.824814 O\n0.175186 0.175186 0.175186 O\n0.281859 0.506976 0.951398 O\n0.780036 0.996504 0.850736 O\n0.309047 0.683942 0.519623 O\n0.815221 0.333261 0.262709 O\n0.149264 0.219964 0.003496 O\n0.887544 0.916246 0.420656 O\n0.247634 0.655683 0.003042 O\n0.916246 0.420656 0.887544 O\n0.867852 0.277993 0.106958 O\n0.796783 0.146077 0.329928 O\n0.032275 0.523892 0.668097 O\n0.277993 0.106958 0.867852 O\n0.262709 0.815221 0.333261 O\n0.112456 0.083754 0.579344 O\n0.146077 0.329928 0.796783 O\n0.476108 0.331903 0.967725 O\n0.352246 0.874448 0.371404 O\n0.266834 0.972638 0.668931 O\n0.316058 0.480377 0.690953 O\n0.874448 0.371404 0.352246 O\n0.519623 0.309047 0.683942 O\n0.895375 0.208456 0.879193 O\n0.371404 0.352246 0.874448 O\n0.683942 0.519623 0.309047 O\n0.899844 0.718377 0.702714 O\n0.737291 0.184779 0.666739 O\n0.972638 0.668931 0.266834 O\n0.281623 0.297286 0.100156 O\n0.048602 0.718141 0.493024 O\n0.493024 0.048602 0.718141 O\n0.506976 0.951398 0.281859 O\n0.647754 0.125552 0.628596 O\n0.208456 0.879193 0.895375 O\n0.331069 0.733166 0.027362 O\n0.125552 0.628596 0.647754 O\n0.203217 0.853923 0.670072 O\n0.083754 0.579344 0.112456 O\n0.996504 0.850736 0.780036 O\n0.106958 0.867852 0.277993 O\n0.733166 0.027362 0.331069 O\n0.893042 0.132148 0.722007 O\n0.853923 0.670072 0.203217 O\n0.628596 0.647754 0.125552 O\n0.666739 0.737291 0.184779 O\n0.027362 0.331069 0.733166 O\n0.670072 0.203217 0.853923 O\n0.003042 0.247634 0.655683 O\n0.132148 0.722007 0.893042 O\n0.219964 0.003496 0.149264 O\n0.120807 0.104625 0.791544 O\n0.718377 0.702714 0.899844 O\n0.184779 0.666739 0.737291 O\n0.668097 0.032275 0.523892 O\n0.718141 0.493024 0.048602 O\n0.329928 0.796783 0.146077 O\n0.690953 0.316058 0.480377 O\n0.003496 0.149264 0.219964 O\n0.655683 0.003042 0.247634 O\n0.668931 0.266834 0.972638 O\n0.579344 0.112456 0.083754 O\n0.297286 0.100156 0.281623 O\n0.333261 0.262709 0.815221 O\n0.850736 0.780036 0.996504 O\n0.420656 0.887544 0.916246 O\n0.996958 0.752366 0.344317 O\n0.344317 0.996958 0.752366 O\n0.100156 0.281623 0.297286 O\n0.879193 0.895375 0.208456 O\n0.791544 0.120807 0.104625 O\n0.480377 0.690953 0.316058 O\n",
"nsites": 120,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.700326124280519,
"density_atomic": 0.051126184020756464,
"volume": 2347.1339060095274,
"volume_molar": 11.778975637131653,
"formula_full": "Si40 O80",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1003.88011932,
"energy_per_atom": -8.365667661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.92011932,
"band_gap": 5.6222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1206552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.398000Z",
"spacegroup": 148
},
{
"id": "mp-1202119",
"created_at": "2022-09-04T14:42:40.242913Z",
"structure_string": "Yb2 Cr2 Mo12 H68 O76\n1.0\n11.335895 -0.094751 0.945875\n-0.297470 11.210260 2.873711\n-0.176220 -0.287613 14.310193\nYb Cr Mo H O\n2 2 12 68 76\ndirect\n0.714140 0.251896 0.952031 Yb\n0.285860 0.748104 0.047969 Yb\n-0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.221596 0.866025 0.630116 Mo\n0.778404 0.133975 0.369884 Mo\n0.743774 0.056641 0.614611 Mo\n0.256226 0.943359 0.385389 Mo\n0.963270 0.923963 0.745562 Mo\n0.036730 0.076037 0.254438 Mo\n0.490518 0.426821 0.747734 Mo\n0.509482 0.573179 0.252266 Mo\n0.251785 0.366199 0.633784 Mo\n0.748215 0.633801 0.366216 Mo\n0.732914 0.569992 0.613419 Mo\n0.267086 0.430008 0.386581 Mo\n0.848664 0.833499 0.598894 H\n0.151336 0.166501 0.401106 H\n0.630697 0.335719 0.594995 H\n0.369303 0.664281 0.405005 H\n0.359305 0.603995 0.609114 H\n0.640695 0.396005 0.390886 H\n0.566549 0.720334 0.493889 H\n0.433451 0.279666 0.506111 H\n0.494640 0.050487 0.737726 H\n0.505360 0.949513 0.262274 H\n0.416898 0.031808 0.834997 H\n0.583102 0.968192 0.165003 H\n0.663706 0.400472 0.108355 H\n0.336294 0.599528 0.891645 H\n0.783552 0.345601 0.127299 H\n0.216448 0.654399 0.872701 H\n0.907516 0.293372 0.785571 H\n0.092484 0.706628 0.214429 H\n0.840903 0.180379 0.772560 H\n0.159097 0.819621 0.227440 H\n0.930101 0.217677 0.501074 H\n0.069899 0.782323 0.498926 H\n0.712508 0.086094 0.159802 H\n0.287492 0.913906 0.840198 H\n0.773080 0.017274 0.090316 H\n0.226920 0.982726 0.909684 H\n0.252379 0.203425 0.055175 H\n0.747621 0.796575 0.944825 H\n0.276356 0.073857 0.052309 H\n0.723644 0.926143 0.947691 H\n0.606121 0.035138 0.966145 H\n0.393879 0.964862 0.033855 H\n0.595533 0.075974 0.855522 H\n0.404467 0.924026 0.144478 H\n0.940021 0.234442 0.059208 H\n0.059979 0.765558 0.940792 H\n0.976450 0.212636 0.956146 H\n0.023550 0.787364 0.043854 H\n0.158512 0.175317 0.928608 H\n0.841488 0.824683 0.071392 H\n0.076101 0.116676 0.865487 H\n0.923899 0.883324 0.134513 H\n0.795192 0.509917 0.924652 H\n0.204808 0.490083 0.075348 H\n0.789217 0.480193 0.822066 H\n0.210783 0.519807 0.177934 H\n0.536509 0.130619 0.483074 H\n0.463491 0.869381 0.516926 H\n0.400981 0.093760 0.506670 H\n0.599019 0.906240 0.493330 H\n0.539813 0.273553 0.200724 H\n0.460187 0.726447 0.799276 H\n0.432159 0.184220 0.237316 H\n0.567841 0.815780 0.762684 H\n0.038198 0.373825 0.506071 H\n0.961802 0.626175 0.493929 H\n0.903136 0.405486 0.497328 H\n0.096864 0.594514 0.502672 H\n0.487822 0.244188 0.076017 H\n0.512178 0.755812 0.923983 H\n0.447306 0.238896 0.973509 H\n0.552694 0.761104 0.026491 H\n0.121755 0.110118 0.605843 H\n0.878245 0.889882 0.394157 H\n0.016794 0.588618 0.841658 H\n0.983206 0.411382 0.158342 H\n0.116732 0.513101 0.809651 H\n0.883268 0.486899 0.190349 H\n0.585851 0.328848 0.812861 O\n0.414149 0.671152 0.187139 O\n0.782031 0.717455 0.598889 O\n0.217969 0.282545 0.401111 O\n0.860265 0.059565 0.707849 O\n0.139735 0.940435 0.292151 O\n0.157969 0.424952 0.710412 O\n0.842031 0.575048 0.289588 O\n0.190591 0.228107 0.629098 O\n0.809409 0.771893 0.370902 O\n0.047397 0.984512 0.820700 O\n0.952603 0.015488 0.179300 O\n0.637884 0.956274 0.682613 O\n0.362116 0.043726 0.317387 O\n0.689409 0.198018 0.608704 O\n0.310591 0.801982 0.391296 O\n0.883197 0.914287 0.602160 O\n0.116803 0.085713 0.397840 O\n0.598195 0.414806 0.598197 O\n0.401805 0.585194 0.401803 O\n0.391912 0.524634 0.608773 O\n0.608088 0.475366 0.391227 O\n0.402497 0.479294 0.832175 O\n0.597503 0.520706 0.167825 O\n0.299988 0.967467 0.511904 O\n0.700012 0.032533 0.488096 O\n0.597889 0.636919 0.492534 O\n0.402111 0.363081 0.507466 O\n0.084657 0.030935 0.603915 O\n0.915343 0.969065 0.396085 O\n0.298630 0.919315 0.713036 O\n0.701370 0.080685 0.286964 O\n0.483774 0.079253 0.796572 O\n0.516226 0.920747 0.203428 O\n0.706582 0.328213 0.104108 O\n0.293418 0.671787 0.895892 O\n0.840953 0.239361 0.812302 O\n0.159047 0.760639 0.187698 O\n0.381441 0.316466 0.711384 O\n0.618559 0.683534 0.288616 O\n0.898603 0.133329 0.499400 O\n0.101397 0.866671 0.500600 O\n0.595191 0.566852 0.698733 O\n0.404809 0.433148 0.301267 O\n0.283993 0.730897 0.624031 O\n0.716007 0.269103 0.375969 O\n0.703893 0.064344 0.097515 O\n0.296107 0.935656 0.902485 O\n0.827004 0.486851 0.691484 O\n0.172996 0.513149 0.308516 O\n0.869563 0.818114 0.821459 O\n0.130437 0.181886 0.178541 O\n0.272297 0.154154 0.009592 O\n0.727703 0.845846 0.990408 O\n0.196846 0.459593 0.508946 O\n0.803154 0.540407 0.491054 O\n0.654575 0.069715 0.907222 O\n0.345425 0.930285 0.092778 O\n0.075468 0.815136 0.705376 O\n0.924532 0.184864 0.294624 O\n0.907506 0.229732 0.999353 O\n0.092494 0.770268 0.000647 O\n0.089166 0.188425 0.889592 O\n0.910834 0.811575 0.110408 O\n0.764583 0.453585 0.891099 O\n0.235417 0.546415 0.108901 O\n0.462928 0.151066 0.514012 O\n0.537072 0.848934 0.485988 O\n0.460537 0.253170 0.186543 O\n0.539463 0.746830 0.813457 O\n0.957859 0.339723 0.513458 O\n0.042141 0.660277 0.486542 O\n0.517143 0.245398 0.007840 O\n0.482857 0.754602 0.992160 O\n0.094594 0.559994 0.857193 O\n0.905405 0.440006 0.142807 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Yb",
"Cr",
"Mo",
"H",
"O"
],
"chemical_system": "Cr-H-Mo-O-Yb",
"density": 2.6193584441880495,
"density_atomic": 0.08745659977646349,
"volume": 1829.4788547571632,
"volume_molar": 6.885861987994519,
"formula_full": "Yb2 Cr2 Mo12 H68 O76",
"formula_reduced": "YbCrMo6(H17O19)2",
"formula_anonymous": "ABC6D34E38",
"energy": -1003.98049998,
"energy_per_atom": -6.274878124875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.34649998,
"band_gap": 0.4291,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.751000Z",
"spacegroup": 2
}
]
}