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=-formula_anonymous&page=10233",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10231",
"results": [
{
"id": "mp-705665",
"created_at": "2022-09-04T14:40:18.716176Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n11.736151 -0.315887 11.630526\n5.076892 8.052766 5.042917\n-0.817965 -0.145517 12.441995\nNd Mo O\n4 31 56\ndirect\n0.300895 0.980474 0.495029 Nd\n0.553775 0.473525 0.988923 Nd\n0.798761 0.980706 0.507748 Nd\n0.032918 0.443404 0.014454 Nd\n0.007200 0.010745 0.141162 Mo\n0.024788 0.117357 0.372431 Mo\n0.250682 0.246745 0.147555 Mo\n0.141318 0.621763 0.132206 Mo\n0.015207 0.229667 0.871428 Mo\n0.502353 0.008284 0.143779 Mo\n0.001980 0.599784 0.651783 Mo\n0.255661 0.373597 0.375272 Mo\n0.155499 0.739139 0.353767 Mo\n0.256074 0.333510 0.644800 Mo\n0.526469 0.119769 0.371246 Mo\n0.130220 0.735902 0.628075 Mo\n0.410100 0.505767 0.348769 Mo\n0.385993 0.865442 0.133611 Mo\n0.400503 0.099059 0.856626 Mo\n0.390453 0.459167 0.635569 Mo\n0.756251 0.258247 0.140372 Mo\n0.151552 0.834100 0.855578 Mo\n0.510462 0.238136 0.875189 Mo\n0.506360 0.599281 0.642144 Mo\n0.277896 0.958332 0.869353 Mo\n0.765367 0.368895 0.368925 Mo\n0.656928 0.742374 0.337189 Mo\n0.754731 0.333167 0.644689 Mo\n0.635115 0.740684 0.621478 Mo\n0.898406 0.510026 0.357741 Mo\n0.883323 0.874824 0.129994 Mo\n0.905348 0.094660 0.851822 Mo\n0.893641 0.457177 0.632339 Mo\n0.649723 0.817068 0.869576 Mo\n0.769797 0.963479 0.874468 Mo\n0.082344 0.166118 0.990991 O\n0.221444 0.276625 -0.000064 O\n0.207412 0.075556 0.242369 O\n0.079922 0.457962 0.248910 O\n0.316574 0.392904 0.034152 O\n0.075496 0.426103 0.532398 O\n0.303709 0.188842 0.289742 O\n0.188182 0.813069 0.000796 O\n0.201205 0.015549 0.747204 O\n0.208129 0.561689 0.255479 O\n0.059128 0.409626 0.786795 O\n0.072918 0.954558 0.260933 O\n0.328186 0.179927 0.494049 O\n0.578191 0.161685 0.001806 O\n0.435677 0.343289 0.267819 O\n0.098894 0.892990 0.482910 O\n0.336825 0.125215 0.747584 O\n0.353624 0.677386 0.206587 O\n0.194929 0.518778 0.748337 O\n0.733447 0.276763 0.991371 O\n0.438397 0.312835 0.498832 O\n0.091022 0.908817 0.718266 O\n0.067498 0.693905 0.006412 O\n0.711158 0.081129 0.242922 O\n0.320941 0.650258 0.502709 O\n0.576668 0.461359 0.218091 O\n0.453557 0.257273 0.754686 O\n0.416175 0.868306 0.262119 O\n0.333186 0.632271 0.745771 O\n0.844955 0.376276 0.021370 O\n0.571189 0.432617 0.532188 O\n0.808575 0.188716 0.282146 O\n0.476932 0.776449 0.496635 O\n0.680772 0.827061 0.992662 O\n0.697348 0.003671 0.755346 O\n0.744969 0.564028 0.232231 O\n0.556225 0.418799 0.787421 O\n0.572526 0.960412 0.257640 O\n0.827840 0.171833 0.502233 O\n0.466101 0.755781 0.745972 O\n0.955146 0.329990 0.249943 O\n0.609695 0.887377 0.469263 O\n0.345714 0.938573 0.979090 O\n0.826347 0.133341 0.758039 O\n0.851844 0.687228 0.207674 O\n0.698500 0.517756 0.746400 O\n0.935861 0.311292 0.501938 O\n0.591604 0.906297 0.728634 O\n0.562816 0.693864 0.986079 O\n0.820307 0.661282 0.510656 O\n0.964315 0.251544 0.750175 O\n0.945095 0.844118 0.248658 O\n0.831992 0.623171 0.754440 O\n0.972633 0.770548 0.509407 O\n0.959779 0.754509 0.754540 O\n0.848736 0.936954 0.977875 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 5.7974374990481286,
"density_atomic": 0.07144206100432725,
"volume": 1273.7594453565405,
"volume_molar": 8.429405136611665,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -802.1804370599999,
"energy_per_atom": -8.815169638021978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.44643706,
"band_gap": 1.003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.008000Z",
"spacegroup": 1
},
{
"id": "mp-31499",
"created_at": "2022-09-04T14:42:23.420585Z",
"structure_string": "Mg87 Ir12\n1.0\n0.000000 10.047279 10.047279\n10.047279 0.000000 10.047279\n10.047279 10.047279 0.000000\nMg Ir\n87 12\ndirect\n0.693178 0.909515 0.909515 Mg\n0.487792 0.909515 0.693178 Mg\n0.909515 0.487792 0.909515 Mg\n0.909515 0.909515 0.487792 Mg\n0.487792 0.693178 0.909515 Mg\n0.909515 0.693178 0.487792 Mg\n0.909515 0.487792 0.693178 Mg\n0.909515 0.693178 0.909515 Mg\n0.909515 0.909515 0.693178 Mg\n0.693178 0.487792 0.909515 Mg\n0.693178 0.909515 0.487792 Mg\n0.487792 0.909515 0.909515 Mg\n0.181171 0.518867 0.518867 Mg\n0.781094 0.518867 0.181171 Mg\n0.518867 0.781094 0.518867 Mg\n0.518867 0.518867 0.781094 Mg\n0.781094 0.181171 0.518867 Mg\n0.518867 0.181171 0.781094 Mg\n0.518867 0.781094 0.181171 Mg\n0.518867 0.181171 0.518867 Mg\n0.518867 0.518867 0.181171 Mg\n0.181171 0.781094 0.518867 Mg\n0.181171 0.518867 0.781094 Mg\n0.781094 0.518867 0.518867 Mg\n0.680605 0.033957 0.033957 Mg\n0.251482 0.033957 0.680605 Mg\n0.033957 0.251482 0.033957 Mg\n0.033957 0.033957 0.251482 Mg\n0.251482 0.680605 0.033957 Mg\n0.033957 0.680605 0.251482 Mg\n0.033957 0.251482 0.680605 Mg\n0.033957 0.680605 0.033957 Mg\n0.033957 0.033957 0.680605 Mg\n0.680605 0.251482 0.033957 Mg\n0.680605 0.033957 0.251482 Mg\n0.251482 0.033957 0.033957 Mg\n0.535466 0.270946 0.270946 Mg\n0.922641 0.270946 0.535466 Mg\n0.270946 0.922641 0.270946 Mg\n0.270946 0.270946 0.922641 Mg\n0.922641 0.535466 0.270946 Mg\n0.270946 0.535466 0.922641 Mg\n0.270946 0.922641 0.535466 Mg\n0.270946 0.535466 0.270946 Mg\n0.270946 0.270946 0.535466 Mg\n0.535466 0.922641 0.270946 Mg\n0.535466 0.270946 0.922641 Mg\n0.922641 0.270946 0.270946 Mg\n0.116231 0.769712 0.769712 Mg\n0.344345 0.769712 0.116231 Mg\n0.769712 0.344345 0.769712 Mg\n0.769712 0.769712 0.344345 Mg\n0.344345 0.116231 0.769712 Mg\n0.769712 0.116231 0.344345 Mg\n0.769712 0.344345 0.116231 Mg\n0.769712 0.116231 0.769712 Mg\n0.769712 0.769712 0.116231 Mg\n0.116231 0.344345 0.769712 Mg\n0.116231 0.769712 0.344345 Mg\n0.344345 0.769712 0.769712 Mg\n0.893377 0.106623 0.893377 Mg\n0.106623 0.893377 0.893377 Mg\n0.893377 0.106623 0.106623 Mg\n0.106623 0.893377 0.106623 Mg\n0.893377 0.893377 0.106623 Mg\n0.106623 0.106623 0.893377 Mg\n0.383535 0.616465 0.383535 Mg\n0.616465 0.383535 0.383535 Mg\n0.383535 0.616465 0.616465 Mg\n0.616465 0.383535 0.616465 Mg\n0.383535 0.383535 0.616465 Mg\n0.616465 0.616465 0.383535 Mg\n0.069954 0.430046 0.069954 Mg\n0.430046 0.069954 0.069954 Mg\n0.069954 0.430046 0.430046 Mg\n0.430046 0.069954 0.430046 Mg\n0.069954 0.069954 0.430046 Mg\n0.430046 0.430046 0.069954 Mg\n0.301562 0.301562 0.301562 Mg\n0.095313 0.301562 0.301562 Mg\n0.301562 0.095313 0.301562 Mg\n0.301562 0.301562 0.095313 Mg\n0.665029 0.665029 0.665029 Mg\n0.004912 0.665029 0.665029 Mg\n0.665029 0.004912 0.665029 Mg\n0.665029 0.665029 0.004912 Mg\n0.750000 0.750000 0.750000 Mg\n0.900417 0.900417 0.900417 Ir\n0.298748 0.900417 0.900417 Ir\n0.900417 0.298748 0.900417 Ir\n0.900417 0.900417 0.298748 Ir\n0.167683 0.167683 0.167683 Ir\n0.496950 0.167683 0.167683 Ir\n0.167683 0.496950 0.167683 Ir\n0.167683 0.167683 0.496950 Ir\n0.405008 0.405008 0.405008 Ir\n0.784976 0.405008 0.405008 Ir\n0.405008 0.784976 0.405008 Ir\n0.405008 0.405008 0.784976 Ir\n",
"nsites": 99,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 3.619160842337481,
"density_atomic": 0.04880449375791332,
"volume": 2028.5017295963205,
"volume_molar": 12.339316108618686,
"formula_full": "Mg87 Ir12",
"formula_reduced": "Mg29Ir4",
"formula_anonymous": "A4B29",
"energy": -256.10768184,
"energy_per_atom": -2.5869462812121213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.10768184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6028065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.152000Z",
"spacegroup": 216
},
{
"id": "mp-1212554",
"created_at": "2022-09-04T14:43:18.030703Z",
"structure_string": "Mg87 Pd12\n1.0\n0.000000 10.110349 10.110349\n10.110349 0.000000 10.110349\n10.110349 10.110349 0.000000\nMg Pd\n87 12\ndirect\n0.160233 0.160233 0.941682 Mg\n0.160233 0.160233 0.737852 Mg\n0.941682 0.737852 0.160233 Mg\n0.941682 0.160233 0.160233 Mg\n0.737852 0.941682 0.160233 Mg\n0.737852 0.160233 0.160233 Mg\n0.160233 0.941682 0.737852 Mg\n0.160233 0.737852 0.941682 Mg\n0.160233 0.941682 0.160233 Mg\n0.737852 0.160233 0.941682 Mg\n0.941682 0.160233 0.737852 Mg\n0.160233 0.737852 0.160233 Mg\n0.521072 0.521072 0.791212 Mg\n0.521072 0.521072 0.166645 Mg\n0.791212 0.166645 0.521072 Mg\n0.791212 0.521072 0.521072 Mg\n0.166645 0.791212 0.521072 Mg\n0.166645 0.521072 0.521072 Mg\n0.521072 0.791212 0.166645 Mg\n0.521072 0.166645 0.791212 Mg\n0.521072 0.791212 0.521072 Mg\n0.166645 0.521072 0.791212 Mg\n0.791212 0.521072 0.166645 Mg\n0.521072 0.166645 0.521072 Mg\n0.770485 0.770485 0.422130 Mg\n0.770485 0.770485 0.036901 Mg\n0.422130 0.036901 0.770485 Mg\n0.422130 0.770485 0.770485 Mg\n0.036901 0.422130 0.770485 Mg\n0.036901 0.770485 0.770485 Mg\n0.770485 0.422130 0.036901 Mg\n0.770485 0.036901 0.422130 Mg\n0.770485 0.422130 0.770485 Mg\n0.036901 0.770485 0.422130 Mg\n0.422130 0.770485 0.036901 Mg\n0.770485 0.036901 0.770485 Mg\n0.355261 0.144739 0.144739 Mg\n0.144739 0.355261 0.355261 Mg\n0.144739 0.355261 0.144739 Mg\n0.355261 0.144739 0.355261 Mg\n0.144739 0.144739 0.355261 Mg\n0.355261 0.355261 0.144739 Mg\n0.018142 0.018142 0.369340 Mg\n0.018142 0.018142 0.594376 Mg\n0.369340 0.594376 0.018142 Mg\n0.369340 0.018142 0.018142 Mg\n0.594376 0.369340 0.018142 Mg\n0.594376 0.018142 0.018142 Mg\n0.018142 0.369340 0.594376 Mg\n0.018142 0.594376 0.369340 Mg\n0.018142 0.369340 0.018142 Mg\n0.594376 0.018142 0.369340 Mg\n0.369340 0.018142 0.594376 Mg\n0.018142 0.594376 0.018142 Mg\n0.915728 0.915728 0.915728 Mg\n0.915728 0.915728 0.252817 Mg\n0.915728 0.252817 0.915728 Mg\n0.252817 0.915728 0.915728 Mg\n0.553632 0.553632 0.553632 Mg\n0.553632 0.553632 0.339104 Mg\n0.553632 0.339104 0.553632 Mg\n0.339104 0.553632 0.553632 Mg\n0.871680 0.628320 0.628320 Mg\n0.628320 0.871680 0.871680 Mg\n0.628320 0.871680 0.628320 Mg\n0.871680 0.628320 0.871680 Mg\n0.628320 0.628320 0.871680 Mg\n0.871680 0.871680 0.628320 Mg\n0.683851 0.316149 0.316149 Mg\n0.316149 0.683851 0.683851 Mg\n0.316149 0.683851 0.316149 Mg\n0.683851 0.316149 0.683851 Mg\n0.316149 0.316149 0.683851 Mg\n0.683851 0.683851 0.316149 Mg\n0.000000 0.000000 0.000000 Mg\n0.284332 0.284332 0.930185 Mg\n0.284332 0.284332 0.501152 Mg\n0.930185 0.501152 0.284332 Mg\n0.930185 0.284332 0.284332 Mg\n0.501152 0.930185 0.284332 Mg\n0.501152 0.284332 0.284332 Mg\n0.284332 0.930185 0.501152 Mg\n0.284332 0.501152 0.930185 Mg\n0.284332 0.930185 0.284332 Mg\n0.501152 0.284332 0.930185 Mg\n0.930185 0.284332 0.501152 Mg\n0.284332 0.501152 0.284332 Mg\n0.417956 0.417956 0.417956 Pd\n0.417956 0.417956 0.746131 Pd\n0.417956 0.746131 0.417956 Pd\n0.746131 0.417956 0.417956 Pd\n0.656813 0.656813 0.656813 Pd\n0.656813 0.656813 0.029561 Pd\n0.656813 0.029561 0.656813 Pd\n0.029561 0.656813 0.656813 Pd\n0.148663 0.148663 0.148663 Pd\n0.148663 0.148663 0.554010 Pd\n0.148663 0.554010 0.148663 Pd\n0.554010 0.148663 0.148663 Pd\n",
"nsites": 99,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 2.7247212903609523,
"density_atomic": 0.047896828454370134,
"volume": 2066.9427015259334,
"volume_molar": 12.573151405498828,
"formula_full": "Mg87 Pd12",
"formula_reduced": "Mg29Pd4",
"formula_anonymous": "A4B29",
"energy": -214.8737993,
"energy_per_atom": -2.170442417171717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.8737993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5247993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.999000Z",
"spacegroup": 216
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-1229163",
"created_at": "2022-09-04T14:45:09.018075Z",
"structure_string": "Ba4 Nb25 O40\n1.0\n4.152923 0.000000 0.000000\n0.000000 6.703953 0.000000\n0.000000 0.059055 33.539922\nBa Nb O\n4 25 40\ndirect\n0.000000 0.000618 0.801166 Ba\n0.000000 0.000192 0.600103 Ba\n0.000000 0.999808 0.399897 Ba\n0.000000 0.999382 0.198834 Ba\n0.000000 0.500061 0.699945 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.499939 0.300055 Nb\n0.000000 0.498731 0.099615 Nb\n0.000000 0.501269 0.900385 Nb\n0.500000 0.211250 0.719690 Nb\n0.500000 0.211494 0.519407 Nb\n0.500000 0.211102 0.319399 Nb\n0.500000 0.208759 0.119959 Nb\n0.500000 0.204673 0.923762 Nb\n0.500000 0.788898 0.680601 Nb\n0.500000 0.788506 0.480593 Nb\n0.500000 0.788750 0.280310 Nb\n0.500000 0.795327 0.076238 Nb\n0.500000 0.791241 0.880041 Nb\n0.500000 0.596859 0.758195 Nb\n0.500000 0.597582 0.557804 Nb\n0.500000 0.597213 0.357756 Nb\n0.500000 0.601245 0.157086 Nb\n0.500000 0.616857 0.960120 Nb\n0.500000 0.402787 0.642244 Nb\n0.500000 0.402418 0.442196 Nb\n0.500000 0.403141 0.241805 Nb\n0.500000 0.383143 0.039880 Nb\n0.500000 0.398755 0.842914 Nb\n0.500000 0.299199 0.780067 O\n0.500000 0.299869 0.579949 O\n0.500000 0.299707 0.380053 O\n0.500000 0.302825 0.180401 O\n0.500000 0.309081 0.978990 O\n0.500000 0.700293 0.619947 O\n0.500000 0.700131 0.420051 O\n0.500000 0.700801 0.219933 O\n0.500000 0.690919 0.021010 O\n0.500000 0.697175 0.819599 O\n0.500000 0.899616 0.739903 O\n0.500000 0.900270 0.540014 O\n0.500000 0.899744 0.340024 O\n0.500000 0.898550 0.139568 O\n0.500000 0.900215 0.938176 O\n0.500000 0.100256 0.659976 O\n0.500000 0.099730 0.459986 O\n0.500000 0.100384 0.260097 O\n0.500000 0.099785 0.061824 O\n0.500000 0.101450 0.860432 O\n0.000000 0.203725 0.722044 O\n0.000000 0.203712 0.522163 O\n0.000000 0.203692 0.322247 O\n0.000000 0.204760 0.123131 O\n0.000000 0.205060 0.920960 O\n0.000000 0.796308 0.677753 O\n0.000000 0.796288 0.477837 O\n0.000000 0.796275 0.277956 O\n0.000000 0.794940 0.079040 O\n0.000000 0.795240 0.876869 O\n0.000000 0.610700 0.759191 O\n0.000000 0.610631 0.559288 O\n0.000000 0.610543 0.359356 O\n0.000000 0.611236 0.159060 O\n0.000000 0.607987 0.959124 O\n0.000000 0.389457 0.640644 O\n0.000000 0.389369 0.440712 O\n0.000000 0.389300 0.240809 O\n0.000000 0.392013 0.040876 O\n0.000000 0.388764 0.840940 O\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.24524858734365,
"density_atomic": 0.07389281348104976,
"volume": 933.7849886808742,
"volume_molar": 8.149832813639465,
"formula_full": "Ba4 Nb25 O40",
"formula_reduced": "Ba4Nb25O40",
"formula_anonymous": "A4B25C40",
"energy": -649.68306753,
"energy_per_atom": -9.415696630869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.20306753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.561000Z",
"spacegroup": 10
},
{
"id": "mp-1227634",
"created_at": "2022-09-04T14:40:11.653698Z",
"structure_string": "Be8 B50\n1.0\n9.205150 0.000000 0.000000\n0.000000 5.138780 0.000000\n0.000000 5.104913 8.931730\nBe B\n8 50\ndirect\n0.689805 0.095257 0.361128 Be\n0.310195 0.095257 0.861128 Be\n0.151208 0.247330 0.691099 Be\n0.848792 0.247330 0.191099 Be\n0.310195 0.904743 0.638872 Be\n0.689805 0.904743 0.138872 Be\n0.848792 0.752670 0.308901 Be\n0.151208 0.752670 0.808901 Be\n0.669036 0.576496 0.571834 B\n0.330964 0.576496 0.071834 B\n0.161405 0.242006 0.417697 B\n0.838595 0.242006 0.917697 B\n0.330964 0.423504 0.428166 B\n0.669036 0.423504 0.928166 B\n0.838595 0.757994 0.582303 B\n0.161405 0.757994 0.082303 B\n0.081203 0.982551 0.167635 B\n0.613915 0.826757 0.835058 B\n0.918797 0.982551 0.667635 B\n0.386085 0.826757 0.335058 B\n0.918797 0.017449 0.832365 B\n0.386085 0.173243 0.164942 B\n0.081203 0.017449 0.332365 B\n0.613915 0.173243 0.664942 B\n0.652661 0.690759 0.358104 B\n0.347339 0.690759 0.858104 B\n0.107477 0.007951 0.608879 B\n0.892523 0.007951 0.108879 B\n0.347339 0.309241 0.641896 B\n0.652661 0.309241 0.141896 B\n0.892523 0.992049 0.391121 B\n0.107477 0.992049 0.891121 B\n0.501520 0.492473 0.667808 B\n0.498480 0.492473 0.167808 B\n0.983721 0.330185 0.333287 B\n0.016279 0.330185 0.833287 B\n0.498480 0.507527 0.332192 B\n0.501520 0.507527 0.832192 B\n0.016279 0.669815 0.666713 B\n0.983721 0.669815 0.166713 B\n0.166159 0.159765 0.990863 B\n0.665982 0.669369 0.019532 B\n0.833841 0.159765 0.490863 B\n0.334018 0.669369 0.519532 B\n0.833841 0.840235 0.009137 B\n0.334018 0.330631 0.980468 B\n0.166159 0.840235 0.509137 B\n0.665982 0.330631 0.480468 B\n0.508275 0.851459 0.482928 B\n0.491725 0.851459 0.982928 B\n0.999971 0.330078 0.503607 B\n0.000029 0.330078 0.003607 B\n0.491725 0.148541 0.517072 B\n0.508275 0.148541 0.017072 B\n0.000029 0.669922 0.496393 B\n0.999971 0.669922 0.996393 B\n0.547363 0.000000 0.250000 B\n0.452637 0.000000 0.750000 B\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Be",
"B"
],
"chemical_system": "B-Be",
"density": 2.407871191517505,
"density_atomic": 0.13727817987252816,
"volume": 422.49977420925035,
"volume_molar": 4.38681570923504,
"formula_full": "Be8 B50",
"formula_reduced": "Be4B25",
"formula_anonymous": "A4B25",
"energy": -351.67990362,
"energy_per_atom": -6.0634466141379315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.67990362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.264000Z",
"spacegroup": 13
},
{
"id": "mp-1216163",
"created_at": "2022-09-04T14:46:35.316416Z",
"structure_string": "Y4 Mg25\n1.0\n5.617328 -7.949585 0.000000\n5.617328 7.949585 0.000000\n-5.632844 0.000000 7.938599\nY Mg\n4 25\ndirect\n0.998867 0.998867 0.998867 Y\n0.999351 0.999351 0.372643 Y\n0.372643 0.999351 0.999351 Y\n0.999351 0.372643 0.999351 Y\n0.676740 0.676740 0.283854 Mg\n0.676740 0.283854 0.676740 Mg\n0.283854 0.676740 0.676740 Mg\n0.392420 0.392420 0.711970 Mg\n0.608653 0.000751 0.324259 Mg\n0.000751 0.608653 0.324259 Mg\n0.324259 0.608653 0.000751 Mg\n0.324259 0.000751 0.608653 Mg\n0.711970 0.392420 0.392420 Mg\n0.608653 0.324259 0.000751 Mg\n0.392420 0.711970 0.392420 Mg\n0.000751 0.324259 0.608653 Mg\n0.190331 0.190331 0.819649 Mg\n0.190331 0.819649 0.190331 Mg\n0.819649 0.190331 0.190331 Mg\n0.370448 0.370448 0.179384 Mg\n0.629266 0.999495 0.809710 Mg\n0.999495 0.629266 0.809710 Mg\n0.809710 0.629266 0.999495 Mg\n0.809710 0.999495 0.629266 Mg\n0.179384 0.370448 0.370448 Mg\n0.629266 0.809710 0.999495 Mg\n0.370448 0.179384 0.370448 Mg\n0.999495 0.809710 0.629266 Mg\n0.630783 0.630783 0.630783 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.2560010229931304,
"density_atomic": 0.04090250405565644,
"volume": 709.0030468682166,
"volume_molar": 14.723159129342339,
"formula_full": "Y4 Mg25",
"formula_reduced": "Y4Mg25",
"formula_anonymous": "A4B25",
"energy": -67.04296642,
"energy_per_atom": -2.311826428275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.04296642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4206018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.379000Z",
"spacegroup": 160
},
{
"id": "mp-1193426",
"created_at": "2022-09-04T14:41:28.707753Z",
"structure_string": "Fe25 Mo4\n1.0\n-4.423332 4.423332 4.423332\n4.423332 -4.423332 4.423332\n4.423332 4.423332 -4.423332\nFe Mo\n25 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.404575 0.678951 0.000000 Fe\n0.725623 0.321049 0.321049 Fe\n0.404575 0.000000 0.678951 Fe\n0.678951 0.404575 0.000000 Fe\n0.000000 0.404575 0.678951 Fe\n0.321049 0.725623 0.321049 Fe\n0.321049 0.321049 0.725623 Fe\n0.000000 0.678951 0.404575 Fe\n0.678951 0.000000 0.404575 Fe\n0.595425 0.595425 0.274377 Fe\n0.274377 0.595425 0.595425 Fe\n0.595425 0.274377 0.595425 Fe\n0.375564 0.189050 0.000000 Fe\n0.186514 0.810950 0.810950 Fe\n0.375564 0.000000 0.189050 Fe\n0.189050 0.375564 0.000000 Fe\n0.000000 0.375564 0.189050 Fe\n0.810950 0.186514 0.810950 Fe\n0.810950 0.810950 0.186514 Fe\n0.000000 0.189050 0.375564 Fe\n0.189050 0.000000 0.375564 Fe\n0.624436 0.624436 0.813486 Fe\n0.813486 0.624436 0.624436 Fe\n0.624436 0.813486 0.624436 Fe\n0.633767 0.000000 0.000000 Mo\n0.000000 0.633767 0.000000 Mo\n0.000000 0.000000 0.633767 Mo\n0.366233 0.366233 0.366233 Mo\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo",
"density": 8.537533827998525,
"density_atomic": 0.08377016963027699,
"volume": 346.1852844275315,
"volume_molar": 7.188884523666313,
"formula_full": "Fe25 Mo4",
"formula_reduced": "Fe25Mo4",
"formula_anonymous": "A4B25",
"energy": -252.40640038000004,
"energy_per_atom": -8.70366897862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.40640038000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.3840094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.589000Z",
"spacegroup": 217
},
{
"id": "mp-530613",
"created_at": "2022-09-04T14:40:21.047160Z",
"structure_string": "Li4 Mg23 B54\n1.0\n1.532135 -2.653736 0.000000\n1.532135 2.653736 0.000000\n0.000000 0.000000 95.064461\nLi Mg B\n4 23 54\ndirect\n0.000000 0.000000 0.555566 Li\n0.000000 0.000000 0.333342 Li\n0.000000 0.000000 0.444434 Li\n0.000000 0.000000 0.666658 Li\n0.000000 0.000000 0.703272 Mg\n0.000000 0.000000 0.259382 Mg\n0.000000 0.000000 0.407805 Mg\n0.000000 0.000000 0.962978 Mg\n0.000000 0.000000 0.111110 Mg\n0.000000 0.000000 0.222290 Mg\n0.000000 0.000000 0.518887 Mg\n0.000000 0.000000 0.630039 Mg\n0.000000 0.000000 0.740618 Mg\n0.000000 0.000000 0.777710 Mg\n0.000000 0.000000 0.814786 Mg\n0.000000 0.000000 0.851881 Mg\n0.000000 0.000000 0.888890 Mg\n0.000000 0.000000 0.925933 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.037022 Mg\n0.000000 0.000000 0.074067 Mg\n0.000000 0.000000 0.148119 Mg\n0.000000 0.000000 0.185214 Mg\n0.000000 0.000000 0.296728 Mg\n0.000000 0.000000 0.369961 Mg\n0.000000 0.000000 0.481113 Mg\n0.000000 0.000000 0.592195 Mg\n0.333333 0.666667 0.722048 B\n0.333333 0.666667 0.796240 B\n0.333333 0.666667 0.759140 B\n0.333333 0.666667 0.870393 B\n0.333333 0.666667 0.833327 B\n0.333333 0.666667 0.907421 B\n0.333333 0.666667 0.944463 B\n0.333333 0.666667 0.981486 B\n0.333333 0.666667 0.018514 B\n0.333333 0.666667 0.055537 B\n0.333333 0.666667 0.092579 B\n0.333333 0.666667 0.129607 B\n0.333333 0.666667 0.203760 B\n0.333333 0.666667 0.166673 B\n0.333333 0.666667 0.277952 B\n0.333333 0.666667 0.240860 B\n0.333333 0.666667 0.315081 B\n0.333333 0.666667 0.388845 B\n0.333333 0.666667 0.351598 B\n0.333333 0.666667 0.426137 B\n0.333333 0.666667 0.500000 B\n0.333333 0.666667 0.462808 B\n0.333333 0.666667 0.573863 B\n0.333333 0.666667 0.537192 B\n0.333333 0.666667 0.611155 B\n0.333333 0.666667 0.648402 B\n0.333333 0.666667 0.684919 B\n0.666667 0.333333 0.722048 B\n0.666667 0.333333 0.759140 B\n0.666667 0.333333 0.796240 B\n0.666667 0.333333 0.833327 B\n0.666667 0.333333 0.870393 B\n0.666667 0.333333 0.907421 B\n0.666667 0.333333 0.981486 B\n0.666667 0.333333 0.018514 B\n0.666667 0.333333 0.944463 B\n0.666667 0.333333 0.055537 B\n0.666667 0.333333 0.092579 B\n0.666667 0.333333 0.129607 B\n0.666667 0.333333 0.166673 B\n0.666667 0.333333 0.203760 B\n0.666667 0.333333 0.240860 B\n0.666667 0.333333 0.277952 B\n0.666667 0.333333 0.315081 B\n0.666667 0.333333 0.351598 B\n0.666667 0.333333 0.388845 B\n0.666667 0.333333 0.426137 B\n0.666667 0.333333 0.462808 B\n0.666667 0.333333 0.500000 B\n0.666667 0.333333 0.537192 B\n0.666667 0.333333 0.573863 B\n0.666667 0.333333 0.611155 B\n0.666667 0.333333 0.648402 B\n0.666667 0.333333 0.684919 B\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Li",
"Mg",
"B"
],
"chemical_system": "B-Li-Mg",
"density": 2.5144596137461113,
"density_atomic": 0.10478089008531072,
"volume": 773.0417248226395,
"volume_molar": 5.74736553115447,
"formula_full": "Li4 Mg23 B54",
"formula_reduced": "Li4Mg23B54",
"formula_anonymous": "A4B23C54",
"energy": -413.93211943,
"energy_per_atom": -5.110273079382716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.93211943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.340000Z",
"spacegroup": 191
},
{
"id": "mp-1100930",
"created_at": "2022-09-04T14:41:27.865412Z",
"structure_string": "V4 Bi23 O44\n1.0\n10.339107 -0.064202 -5.620842\n-6.762479 9.887435 -0.542636\n-0.259352 -0.105993 11.861850\nV Bi O\n4 23 44\ndirect\n0.489648 0.362662 0.848886 V\n0.495258 0.669052 0.174638 V\n0.236375 0.979418 0.251817 V\n0.820092 0.016361 0.808239 V\n0.135923 0.652715 0.822193 Bi\n0.178769 0.350596 0.822669 Bi\n0.202192 0.693991 0.515488 Bi\n0.144003 0.320727 0.486596 Bi\n0.166095 0.667112 0.176339 Bi\n0.156219 0.002476 0.831063 Bi\n0.478381 0.653087 0.821289 Bi\n0.167004 0.332132 0.145726 Bi\n0.174603 0.996566 0.504299 Bi\n0.513635 0.016369 0.154495 Bi\n0.513488 0.668461 0.524864 Bi\n0.496620 0.352784 0.499730 Bi\n0.513607 0.007094 0.835354 Bi\n0.856549 0.021740 0.503172 Bi\n0.842687 0.695934 0.851033 Bi\n0.516584 0.005899 0.498219 Bi\n0.518802 0.339406 0.147691 Bi\n0.852205 0.015393 0.151278 Bi\n0.837740 0.343073 0.830460 Bi\n0.845448 0.660689 0.495430 Bi\n0.812826 0.337079 0.503720 Bi\n0.824476 0.631620 0.163507 Bi\n0.857179 0.335238 0.178813 Bi\n0.994883 0.775692 0.758467 O\n0.087431 0.996406 0.625339 O\n0.012486 0.779990 0.429551 O\n0.366967 0.991852 0.912653 O\n0.990313 0.571121 0.234071 O\n0.351964 0.944591 0.597036 O\n0.991562 0.392495 0.400318 O\n0.276630 0.567320 0.834097 O\n0.377179 0.790823 0.759214 O\n0.348169 0.420887 0.752682 O\n0.343484 0.747754 0.416389 O\n0.081823 0.456872 0.122570 O\n0.349094 0.588368 0.588058 O\n0.337503 0.263621 0.896220 O\n0.364103 0.439122 0.379724 O\n0.715340 0.815187 0.748629 O\n0.667955 0.555673 0.904544 O\n0.362511 0.714060 0.142823 O\n0.454779 0.246423 0.724956 O\n0.231939 0.121962 0.107472 O\n0.378232 0.488455 0.110063 O\n0.258063 0.151343 0.244899 O\n0.642618 0.559989 0.640295 O\n0.609415 0.813195 0.117090 O\n0.278210 0.022210 0.113114 O\n0.610445 0.690692 0.094528 O\n0.631351 0.727341 0.351024 O\n0.652954 0.418713 0.439171 O\n0.968241 0.582201 0.911001 O\n0.655731 0.241078 0.590850 O\n0.746456 0.532722 0.289451 O\n0.739763 0.001411 0.916262 O\n0.640647 0.235164 0.223107 O\n0.642797 0.393349 0.045088 O\n0.998289 0.585770 0.590926 O\n0.658061 0.062675 0.398489 O\n0.976539 0.423834 0.749331 O\n0.944384 0.227686 0.890746 O\n0.051073 0.837836 0.195508 O\n0.926914 0.047854 0.724291 O\n0.691546 0.068965 0.116773 O\n0.011915 0.248013 0.587482 O\n0.975926 0.080703 0.386248 O\n0.011105 0.239408 0.218944 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.984462790312109,
"density_atomic": 0.05974378958818034,
"volume": 1188.4080418970707,
"volume_molar": 10.079944378338222,
"formula_full": "V4 Bi23 O44",
"formula_reduced": "V4Bi23O44",
"formula_anonymous": "A4B23C44",
"energy": -449.88817378,
"energy_per_atom": -6.336453151830986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.62817378,
"band_gap": 1.1596000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.797000Z",
"spacegroup": 1
},
{
"id": "mp-1100982",
"created_at": "2022-09-04T14:42:40.962019Z",
"structure_string": "V4 Bi23 O44\n1.0\n11.801040 0.000000 0.000000\n5.628729 10.458882 0.000000\n5.867641 3.479757 9.841360\nV Bi O\n4 23 44\ndirect\n0.675489 0.838024 0.802159 V\n0.313924 0.199390 0.167482 V\n0.042035 0.848641 0.149473 V\n0.023407 0.141448 0.842203 V\n0.289926 0.528136 0.852061 Bi\n0.306359 0.185347 0.807919 Bi\n0.671314 0.469401 0.547638 Bi\n0.667700 0.170285 0.482289 Bi\n0.969867 0.517278 0.202311 Bi\n0.332302 0.851571 0.822881 Bi\n0.708842 0.154272 0.823133 Bi\n0.993644 0.184548 0.179843 Bi\n0.668942 0.830227 0.477067 Bi\n0.330621 0.514732 0.137212 Bi\n0.002578 0.161377 0.503870 Bi\n0.008427 0.837299 0.498999 Bi\n0.658883 0.503826 0.842126 Bi\n0.340165 0.162407 0.485873 Bi\n0.996238 0.838256 0.838136 Bi\n0.012288 0.489079 0.511879 Bi\n0.331105 0.823828 0.179791 Bi\n0.653992 0.161834 0.173882 Bi\n0.013630 0.491057 0.826024 Bi\n0.335142 0.833252 0.525197 Bi\n0.376049 0.500532 0.479213 Bi\n0.627056 0.849135 0.153516 Bi\n0.686113 0.463050 0.158278 Bi\n0.224793 0.792310 0.758849 O\n0.457382 0.864817 0.610438 O\n0.568707 0.821222 0.368448 O\n0.437476 0.607151 0.916850 O\n0.777803 0.659949 0.158246 O\n0.698187 0.612441 0.610303 O\n0.600145 0.396161 0.388067 O\n0.173352 0.568588 0.050708 O\n0.627243 0.377208 0.770291 O\n0.742872 0.885596 0.623783 O\n0.913791 0.414438 0.443760 O\n0.916598 0.399502 0.147464 O\n0.740621 0.225169 0.604741 O\n0.498027 0.907233 0.851111 O\n0.950541 0.092615 0.394191 O\n0.927620 0.130703 0.753307 O\n0.745054 0.895195 0.858588 O\n0.138010 0.266375 0.251352 O\n0.718059 0.661854 0.868757 O\n0.046344 0.961176 0.980997 O\n0.334455 0.063280 0.134735 O\n0.007981 0.938206 0.245307 O\n0.024089 0.910281 0.625300 O\n0.369080 0.322791 0.016674 O\n0.218913 0.744822 0.134379 O\n0.720481 0.998986 0.065356 O\n0.420810 0.161791 0.254941 O\n0.232763 0.800402 0.390306 O\n0.066805 0.630227 0.857593 O\n0.062170 0.601210 0.605812 O\n0.226669 0.052313 0.493528 O\n0.832834 0.240260 0.959139 O\n0.446760 0.617115 0.240372 O\n0.833115 0.367174 0.955627 O\n0.429104 0.571418 0.577824 O\n0.220127 0.387911 0.410970 O\n0.231185 0.393884 0.815120 O\n0.091305 0.267823 0.828640 O\n0.937023 0.752791 0.233372 O\n0.237747 0.076659 0.732832 O\n0.559091 0.385230 0.120123 O\n0.425287 0.256918 0.598373 O\n0.585728 0.080892 0.408174 O\n0.774512 0.224981 0.241297 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.8117910627124365,
"density_atomic": 0.05845177237519272,
"volume": 1214.6765977302139,
"volume_molar": 10.30275133719612,
"formula_full": "V4 Bi23 O44",
"formula_reduced": "V4Bi23O44",
"formula_anonymous": "A4B23C44",
"energy": -455.44611437,
"energy_per_atom": -6.414734005211267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.18611437,
"band_gap": 0.6760000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.312000Z",
"spacegroup": 1
},
{
"id": "mp-1209551",
"created_at": "2022-09-04T14:47:00.913819Z",
"structure_string": "Rb8 Ge46\n1.0\n11.164675 0.000000 0.000000\n0.000000 11.164675 0.000000\n0.000000 0.000000 11.164675\nRb Ge\n8 46\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.000000 0.500000 Rb\n0.750000 0.000000 0.500000 Rb\n0.500000 0.250000 0.000000 Rb\n0.500000 0.750000 0.000000 Rb\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.119628 0.305839 Ge\n0.000000 0.880372 0.694161 Ge\n0.000000 0.880372 0.305839 Ge\n0.000000 0.119628 0.694161 Ge\n0.305839 0.000000 0.119628 Ge\n0.619628 0.500000 0.194161 Ge\n0.694161 0.000000 0.880372 Ge\n0.380372 0.500000 0.805839 Ge\n0.305839 0.000000 0.880372 Ge\n0.380372 0.500000 0.194161 Ge\n0.694161 0.000000 0.119628 Ge\n0.619628 0.500000 0.805839 Ge\n0.119628 0.305839 0.000000 Ge\n0.500000 0.805839 0.380372 Ge\n0.880372 0.694161 0.000000 Ge\n0.500000 0.194161 0.619628 Ge\n0.119628 0.694161 0.000000 Ge\n0.500000 0.194161 0.380372 Ge\n0.880372 0.305839 0.000000 Ge\n0.500000 0.805839 0.619628 Ge\n0.194161 0.619628 0.500000 Ge\n0.805839 0.380372 0.500000 Ge\n0.194161 0.380372 0.500000 Ge\n0.805839 0.619628 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184506 0.184506 0.184506 Ge\n0.815494 0.815494 0.815494 Ge\n0.815494 0.815494 0.184506 Ge\n0.815494 0.184506 0.815494 Ge\n0.684506 0.684506 0.315494 Ge\n0.184506 0.184506 0.815494 Ge\n0.184506 0.815494 0.184506 Ge\n0.315494 0.315494 0.684506 Ge\n0.184506 0.815494 0.815494 Ge\n0.315494 0.315494 0.315494 Ge\n0.815494 0.184506 0.184506 Ge\n0.684506 0.684506 0.684506 Ge\n0.684506 0.315494 0.684506 Ge\n0.315494 0.684506 0.315494 Ge\n0.315494 0.684506 0.684506 Ge\n0.684506 0.315494 0.315494 Ge\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Rb",
"Ge"
],
"chemical_system": "Ge-Rb",
"density": 4.80282105960749,
"density_atomic": 0.038802124388359935,
"volume": 1391.6763798685004,
"volume_molar": 15.520131577658036,
"formula_full": "Rb8 Ge46",
"formula_reduced": "Rb4Ge23",
"formula_anonymous": "A4B23",
"energy": -220.29864767,
"energy_per_atom": -4.079604586481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.29864767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2040708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.905000Z",
"spacegroup": 223
}
]
}