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{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
"energy": -245.56432011,
"energy_per_atom": -1.6370954674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.56432011,
"band_gap": 0.2185000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-1185595",
"created_at": "2022-09-04T14:41:07.614787Z",
"structure_string": "Lu1 Mg149\n1.0\n13.864598 -8.004733 0.000000\n-0.000000 16.009465 -0.000000\n0.000000 0.000000 15.644167\nLu Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Lu\n0.599948 0.199896 0.000000 Mg\n0.400950 0.200475 0.000000 Mg\n0.799525 0.200475 0.000000 Mg\n0.201261 0.203626 0.000000 Mg\n0.002364 0.203626 0.000000 Mg\n0.000129 0.399973 0.000000 Mg\n0.399845 0.399973 0.000000 Mg\n0.800104 0.400052 0.000000 Mg\n0.599948 0.400052 0.000000 Mg\n0.201283 0.402566 0.000000 Mg\n0.799525 0.599050 0.000000 Mg\n0.200343 0.600172 0.000000 Mg\n0.399828 0.600172 0.000000 Mg\n0.000129 0.600156 0.000000 Mg\n0.600027 0.600156 0.000000 Mg\n0.201283 0.798717 0.000000 Mg\n0.597434 0.798717 0.000000 Mg\n0.002364 0.798738 0.000000 Mg\n0.796374 0.798738 0.000000 Mg\n0.399828 0.799657 0.000000 Mg\n0.201261 0.997635 0.000000 Mg\n0.796374 0.997636 0.000000 Mg\n0.600027 0.999871 0.000000 Mg\n0.399845 0.999872 0.000000 Mg\n0.867846 0.132154 0.165014 Mg\n0.264309 0.132154 0.165014 Mg\n0.867846 0.735692 0.165014 Mg\n0.666667 0.333333 0.166191 Mg\n0.667216 0.132950 0.166510 Mg\n0.465734 0.132950 0.166510 Mg\n0.465734 0.332784 0.166510 Mg\n0.867050 0.332784 0.166510 Mg\n0.667216 0.534266 0.166510 Mg\n0.867050 0.534266 0.166510 Mg\n0.066660 0.533330 0.167132 Mg\n0.466670 0.533331 0.167132 Mg\n0.466670 0.933339 0.167132 Mg\n0.267054 0.534109 0.167295 Mg\n0.465891 0.732946 0.167295 Mg\n0.267054 0.732946 0.167295 Mg\n0.067771 0.335213 0.167486 Mg\n0.267442 0.335213 0.167486 Mg\n0.067771 0.732558 0.167486 Mg\n0.664787 0.732558 0.167486 Mg\n0.664787 0.932229 0.167486 Mg\n0.267442 0.932229 0.167486 Mg\n0.067536 0.135073 0.168676 Mg\n0.864927 0.932464 0.168676 Mg\n0.067536 0.932464 0.168676 Mg\n0.600011 0.200023 0.332857 Mg\n0.600011 0.399989 0.332857 Mg\n0.799977 0.399989 0.332857 Mg\n0.800108 0.199892 0.332922 Mg\n0.399785 0.199892 0.332922 Mg\n0.800108 0.600215 0.332922 Mg\n0.000011 0.200362 0.333330 Mg\n0.200351 0.200362 0.333330 Mg\n0.000011 0.799649 0.333330 Mg\n0.799638 0.799649 0.333330 Mg\n0.200351 0.999989 0.333330 Mg\n0.799638 0.999989 0.333330 Mg\n0.599837 0.000179 0.333649 Mg\n0.400341 0.000179 0.333649 Mg\n0.999821 0.400162 0.333649 Mg\n0.400341 0.400163 0.333649 Mg\n0.999821 0.599659 0.333649 Mg\n0.599837 0.599659 0.333649 Mg\n0.199881 0.599940 0.333708 Mg\n0.400060 0.599941 0.333708 Mg\n0.400060 0.800119 0.333708 Mg\n0.200210 0.400420 0.334035 Mg\n0.200210 0.799790 0.334035 Mg\n0.599580 0.799790 0.334035 Mg\n0.000000 0.000000 0.334573 Mg\n0.866528 0.133472 0.500000 Mg\n0.266943 0.133472 0.500000 Mg\n0.066774 0.133548 0.500000 Mg\n0.467005 0.134032 0.500000 Mg\n0.667027 0.134032 0.500000 Mg\n0.467005 0.332973 0.500000 Mg\n0.865968 0.332973 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266771 0.333493 0.500000 Mg\n0.066722 0.333493 0.500000 Mg\n0.667027 0.532995 0.500000 Mg\n0.865968 0.532995 0.500000 Mg\n0.066193 0.533096 0.500000 Mg\n0.466904 0.533096 0.500000 Mg\n0.266729 0.533457 0.500000 Mg\n0.866528 0.733057 0.500000 Mg\n0.666507 0.733228 0.500000 Mg\n0.066722 0.733229 0.500000 Mg\n0.466543 0.733271 0.500000 Mg\n0.266729 0.733271 0.500000 Mg\n0.866451 0.933226 0.500000 Mg\n0.066774 0.933226 0.500000 Mg\n0.266771 0.933278 0.500000 Mg\n0.666507 0.933278 0.500000 Mg\n0.466904 0.933808 0.500000 Mg\n0.000000 0.000000 0.665426 Mg\n0.200210 0.400420 0.665965 Mg\n0.200210 0.799790 0.665965 Mg\n0.599580 0.799790 0.665965 Mg\n0.199881 0.599940 0.666293 Mg\n0.400060 0.599941 0.666293 Mg\n0.400060 0.800119 0.666293 Mg\n0.599837 0.000179 0.666352 Mg\n0.400341 0.000179 0.666352 Mg\n0.999821 0.400162 0.666352 Mg\n0.400341 0.400163 0.666352 Mg\n0.999821 0.599659 0.666352 Mg\n0.599837 0.599659 0.666352 Mg\n0.000011 0.200362 0.666671 Mg\n0.200351 0.200362 0.666671 Mg\n0.000011 0.799649 0.666671 Mg\n0.799638 0.799649 0.666671 Mg\n0.200351 0.999989 0.666671 Mg\n0.799638 0.999989 0.666671 Mg\n0.800108 0.199892 0.667078 Mg\n0.399785 0.199892 0.667078 Mg\n0.800108 0.600215 0.667078 Mg\n0.600011 0.200023 0.667142 Mg\n0.600011 0.399989 0.667142 Mg\n0.799977 0.399989 0.667142 Mg\n0.067536 0.135073 0.831324 Mg\n0.864927 0.932464 0.831324 Mg\n0.067536 0.932464 0.831324 Mg\n0.067771 0.335213 0.832514 Mg\n0.267442 0.335213 0.832514 Mg\n0.067771 0.732558 0.832514 Mg\n0.664787 0.732558 0.832514 Mg\n0.664787 0.932229 0.832514 Mg\n0.267442 0.932229 0.832514 Mg\n0.267054 0.534109 0.832705 Mg\n0.465891 0.732946 0.832705 Mg\n0.267054 0.732946 0.832705 Mg\n0.066660 0.533330 0.832868 Mg\n0.466670 0.533331 0.832868 Mg\n0.466670 0.933339 0.832868 Mg\n0.667216 0.132950 0.833490 Mg\n0.465734 0.132950 0.833490 Mg\n0.465734 0.332784 0.833490 Mg\n0.867050 0.332784 0.833490 Mg\n0.667216 0.534266 0.833490 Mg\n0.867050 0.534266 0.833490 Mg\n0.666667 0.333333 0.833809 Mg\n0.867846 0.132154 0.834985 Mg\n0.264309 0.132154 0.834985 Mg\n0.867846 0.735692 0.834985 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 1.8154566815378013,
"density_atomic": 0.04319711223524207,
"volume": 3472.4543433165773,
"volume_molar": 13.941072558750527,
"formula_full": "Lu1 Mg149",
"formula_reduced": "LuMg149",
"formula_anonymous": "AB149",
"energy": -246.86640624,
"energy_per_atom": -1.6457760416,
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"energy_uncorrected": -246.86640624,
"band_gap": 0.3246000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001022,
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"updated_at": "2021-11-28T01:35:16.763000Z",
"spacegroup": 187
},
{
"id": "mp-1185585",
"created_at": "2022-09-04T14:40:29.087999Z",
"structure_string": "Mg149 Cr1\n1.0\n13.796230 -7.965261 0.000000\n-0.000000 15.930521 -0.000000\n0.000000 -0.000000 15.621059\nMg Cr\n149 1\ndirect\n0.398883 0.000042 -0.000000 Mg\n0.601159 0.000042 -0.000000 Mg\n0.804325 0.000401 -0.000000 Mg\n0.196076 0.000401 -0.000000 Mg\n0.196076 0.195675 -0.000000 Mg\n0.999599 0.195676 -0.000000 Mg\n0.399197 0.199598 -0.000000 Mg\n0.800402 0.199599 -0.000000 Mg\n0.599814 0.199628 -0.000000 Mg\n0.999958 0.398841 -0.000000 Mg\n0.398883 0.398841 -0.000000 Mg\n0.199583 0.399166 -0.000000 Mg\n0.800372 0.400186 -0.000000 Mg\n0.599814 0.400186 0.000000 Mg\n0.199893 0.599946 -0.000000 Mg\n0.400054 0.599947 -0.000000 Mg\n0.800402 0.600802 -0.000000 Mg\n0.999958 0.601117 0.000000 Mg\n0.601159 0.601117 -0.000000 Mg\n0.400054 0.800106 -0.000000 Mg\n0.199583 0.800417 -0.000000 Mg\n0.600834 0.800417 -0.000000 Mg\n0.999599 0.803924 -0.000000 Mg\n0.804325 0.803925 -0.000000 Mg\n0.065416 0.130833 0.162881 Mg\n0.065416 0.934583 0.162881 Mg\n0.869167 0.934584 0.162881 Mg\n0.265937 0.332623 0.166327 Mg\n0.066686 0.332624 0.166327 Mg\n0.066686 0.734063 0.166327 Mg\n0.667377 0.734063 0.166327 Mg\n0.667377 0.933314 0.166327 Mg\n0.265937 0.933314 0.166327 Mg\n0.466696 0.533303 0.166529 Mg\n0.066606 0.533303 0.166529 Mg\n0.466696 0.933394 0.166529 Mg\n0.666666 0.333333 0.166458 Mg\n0.666664 0.133426 0.166603 Mg\n0.466762 0.133426 0.166603 Mg\n0.866574 0.333336 0.166603 Mg\n0.466762 0.333336 0.166603 Mg\n0.866574 0.533238 0.166603 Mg\n0.666664 0.533239 0.166603 Mg\n0.266600 0.533201 0.166651 Mg\n0.266600 0.733399 0.166651 Mg\n0.466799 0.733400 0.166651 Mg\n0.866388 0.133612 0.166708 Mg\n0.267224 0.133612 0.166708 Mg\n0.866388 0.732776 0.166708 Mg\n0.000204 0.199645 0.332338 Mg\n0.199441 0.199645 0.332338 Mg\n0.000204 0.800559 0.332338 Mg\n0.800355 0.800560 0.332338 Mg\n0.800355 0.999796 0.332338 Mg\n0.199441 0.999796 0.332338 Mg\n0.000000 -0.000000 0.332927 Mg\n0.600192 0.000013 0.333154 Mg\n0.399821 0.000013 0.333154 Mg\n0.399821 0.399807 0.333154 Mg\n0.999987 0.399808 0.333154 Mg\n0.999987 0.600178 0.333154 Mg\n0.600192 0.600178 0.333154 Mg\n0.599855 0.199710 0.333236 Mg\n0.599855 0.400145 0.333236 Mg\n0.800290 0.400145 0.333236 Mg\n0.399867 0.199934 0.333360 Mg\n0.800066 0.199934 0.333360 Mg\n0.800066 0.600133 0.333360 Mg\n0.200055 0.400109 0.333394 Mg\n0.599891 0.799945 0.333394 Mg\n0.200055 0.799945 0.333394 Mg\n0.400075 0.599924 0.333435 Mg\n0.199848 0.599924 0.333435 Mg\n0.400075 0.800152 0.333435 Mg\n0.866740 0.133260 0.500000 Mg\n0.266519 0.133260 0.500000 Mg\n0.066742 0.133486 0.500000 Mg\n0.466888 0.133577 0.500000 Mg\n0.666688 0.133577 0.500000 Mg\n0.266531 0.333070 0.500000 Mg\n0.066539 0.333071 0.500000 Mg\n0.466888 0.333311 0.500000 Mg\n0.866423 0.333312 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.666688 0.533111 0.500000 Mg\n0.866423 0.533111 0.500000 Mg\n0.466828 0.533172 0.500000 Mg\n0.066345 0.533173 0.500000 Mg\n0.266597 0.533195 0.500000 Mg\n0.266597 0.733403 0.500000 Mg\n0.466805 0.733403 0.500000 Mg\n0.066539 0.733468 0.500000 Mg\n0.666930 0.733469 0.500000 Mg\n0.866740 0.733481 0.500000 Mg\n0.066742 0.933258 0.500000 Mg\n0.866514 0.933258 0.500000 Mg\n0.666930 0.933461 0.500000 Mg\n0.266531 0.933461 0.500000 Mg\n0.466828 0.933655 0.500000 Mg\n0.400075 0.599924 0.666565 Mg\n0.199848 0.599924 0.666565 Mg\n0.400075 0.800152 0.666565 Mg\n0.200055 0.400109 0.666606 Mg\n0.599891 0.799945 0.666606 Mg\n0.200055 0.799945 0.666606 Mg\n0.399867 0.199934 0.666640 Mg\n0.800066 0.199934 0.666640 Mg\n0.800066 0.600133 0.666640 Mg\n0.599855 0.199710 0.666764 Mg\n0.599855 0.400145 0.666764 Mg\n0.800290 0.400145 0.666764 Mg\n0.600192 0.000013 0.666846 Mg\n0.399821 0.000013 0.666846 Mg\n0.399821 0.399807 0.666846 Mg\n0.999987 0.399808 0.666846 Mg\n0.999987 0.600178 0.666846 Mg\n0.600192 0.600178 0.666846 Mg\n0.000000 -0.000000 0.667073 Mg\n0.000204 0.199645 0.667662 Mg\n0.199441 0.199645 0.667662 Mg\n0.000204 0.800559 0.667662 Mg\n0.800355 0.800560 0.667662 Mg\n0.800355 0.999796 0.667662 Mg\n0.199441 0.999796 0.667662 Mg\n0.866388 0.133612 0.833292 Mg\n0.267224 0.133612 0.833292 Mg\n0.866388 0.732776 0.833292 Mg\n0.266600 0.533201 0.833349 Mg\n0.266600 0.733399 0.833349 Mg\n0.466799 0.733400 0.833349 Mg\n0.666664 0.133426 0.833397 Mg\n0.466762 0.133426 0.833397 Mg\n0.866574 0.333336 0.833397 Mg\n0.466762 0.333336 0.833397 Mg\n0.866574 0.533238 0.833397 Mg\n0.666664 0.533239 0.833397 Mg\n0.666666 0.333333 0.833543 Mg\n0.466696 0.533303 0.833471 Mg\n0.066606 0.533303 0.833471 Mg\n0.466696 0.933394 0.833471 Mg\n0.265937 0.332623 0.833672 Mg\n0.066686 0.332624 0.833672 Mg\n0.066686 0.734063 0.833672 Mg\n0.667377 0.734063 0.833672 Mg\n0.667377 0.933314 0.833672 Mg\n0.265937 0.933314 0.833672 Mg\n0.065416 0.130833 0.837119 Mg\n0.065416 0.934583 0.837119 Mg\n0.869167 0.934584 0.837119 Mg\n0.000000 -0.000000 -0.000000 Cr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cr"
],
"chemical_system": "Cr-Mg",
"density": 1.7767294463233638,
"density_atomic": 0.043690838633129656,
"volume": 3433.214025932173,
"volume_molar": 13.783532082246557,
"formula_full": "Mg149 Cr1",
"formula_reduced": "Mg149Cr",
"formula_anonymous": "AB149",
"energy": -250.9947782,
"energy_per_atom": -1.6732985213333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.9947782,
"band_gap": 0.0297999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9022152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 187
},
{
"id": "mp-1188078",
"created_at": "2022-09-04T14:48:02.069056Z",
"structure_string": "Tb1 Mg149\n1.0\n13.849877 -7.996234 0.000000\n0.000000 15.992468 0.000000\n0.000000 -0.000000 15.621671\nTb Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Tb\n0.600052 0.200104 -0.000000 Mg\n0.799409 0.200591 -0.000000 Mg\n0.401181 0.200591 -0.000000 Mg\n0.202060 0.204972 -0.000000 Mg\n0.002912 0.204972 -0.000000 Mg\n0.000158 0.400173 -0.000000 Mg\n0.400015 0.400173 -0.000000 Mg\n0.799896 0.399949 -0.000000 Mg\n0.600052 0.399949 -0.000000 Mg\n0.201580 0.403159 -0.000000 Mg\n0.799409 0.598819 -0.000000 Mg\n0.000158 0.599985 -0.000000 Mg\n0.599828 0.599986 -0.000000 Mg\n0.399745 0.600255 -0.000000 Mg\n0.200510 0.600255 -0.000000 Mg\n0.596841 0.798420 -0.000000 Mg\n0.201580 0.798421 -0.000000 Mg\n0.795028 0.797940 -0.000000 Mg\n0.002912 0.797940 -0.000000 Mg\n0.399745 0.799490 -0.000000 Mg\n0.202060 0.997088 -0.000000 Mg\n0.795028 0.997088 -0.000000 Mg\n0.400015 0.999842 -0.000000 Mg\n0.599828 0.999842 -0.000000 Mg\n0.263833 0.131916 0.164637 Mg\n0.868084 0.131916 0.164637 Mg\n0.868084 0.736167 0.164637 Mg\n0.666667 0.333333 0.166107 Mg\n0.465598 0.132966 0.166517 Mg\n0.667367 0.132966 0.166517 Mg\n0.465598 0.332633 0.166517 Mg\n0.867034 0.332634 0.166517 Mg\n0.667367 0.534401 0.166517 Mg\n0.867034 0.534401 0.166517 Mg\n0.066711 0.533355 0.167268 Mg\n0.466645 0.533355 0.167268 Mg\n0.466645 0.933289 0.167268 Mg\n0.267146 0.534293 0.167348 Mg\n0.465707 0.732853 0.167348 Mg\n0.267146 0.732854 0.167348 Mg\n0.267594 0.335615 0.167675 Mg\n0.068020 0.335615 0.167675 Mg\n0.664385 0.732406 0.167675 Mg\n0.068020 0.732406 0.167675 Mg\n0.664385 0.931980 0.167675 Mg\n0.267594 0.931980 0.167675 Mg\n0.067952 0.135905 0.169659 Mg\n0.864095 0.932048 0.169659 Mg\n0.067952 0.932048 0.169659 Mg\n0.399708 0.199853 0.332807 Mg\n0.800147 0.199854 0.332807 Mg\n0.800147 0.600292 0.332807 Mg\n0.599990 0.199980 0.332769 Mg\n0.800020 0.400010 0.332769 Mg\n0.599990 0.400010 0.332769 Mg\n0.799441 0.000008 0.333462 Mg\n0.200568 0.000009 0.333462 Mg\n0.200568 0.200560 0.333462 Mg\n0.999991 0.200560 0.333462 Mg\n0.999991 0.799431 0.333462 Mg\n0.799441 0.799432 0.333462 Mg\n0.400461 0.000186 0.333757 Mg\n0.599726 0.000187 0.333757 Mg\n0.400461 0.400274 0.333757 Mg\n0.999814 0.400275 0.333757 Mg\n0.999814 0.599539 0.333757 Mg\n0.599726 0.599539 0.333757 Mg\n0.400074 0.599926 0.333692 Mg\n0.199853 0.599926 0.333692 Mg\n0.400074 0.800147 0.333692 Mg\n0.200218 0.400439 0.334138 Mg\n0.599561 0.799781 0.334138 Mg\n0.200218 0.799781 0.334138 Mg\n0.000000 0.000000 0.334656 Mg\n0.866429 0.133571 0.500000 Mg\n0.267142 0.133571 0.500000 Mg\n0.066799 0.133599 0.500000 Mg\n0.667124 0.134151 0.500000 Mg\n0.467028 0.134151 0.500000 Mg\n0.865848 0.332876 0.500000 Mg\n0.467028 0.332876 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266770 0.333598 0.500000 Mg\n0.066828 0.333598 0.500000 Mg\n0.865848 0.532972 0.500000 Mg\n0.667124 0.532973 0.500000 Mg\n0.066076 0.533038 0.500000 Mg\n0.466962 0.533038 0.500000 Mg\n0.266770 0.533539 0.500000 Mg\n0.866429 0.732858 0.500000 Mg\n0.066828 0.733229 0.500000 Mg\n0.666402 0.733229 0.500000 Mg\n0.466461 0.733230 0.500000 Mg\n0.266770 0.733230 0.500000 Mg\n0.866401 0.933200 0.500000 Mg\n0.066799 0.933200 0.500000 Mg\n0.266770 0.933172 0.500000 Mg\n0.666402 0.933172 0.500000 Mg\n0.466962 0.933923 0.500000 Mg\n0.000000 0.000000 0.665344 Mg\n0.200218 0.400439 0.665862 Mg\n0.599561 0.799781 0.665862 Mg\n0.200218 0.799781 0.665862 Mg\n0.400074 0.599926 0.666308 Mg\n0.199853 0.599926 0.666308 Mg\n0.400074 0.800147 0.666308 Mg\n0.400461 0.000186 0.666243 Mg\n0.599726 0.000187 0.666243 Mg\n0.400461 0.400274 0.666243 Mg\n0.999814 0.400275 0.666243 Mg\n0.999814 0.599539 0.666243 Mg\n0.599726 0.599539 0.666243 Mg\n0.799441 0.000008 0.666538 Mg\n0.200568 0.000009 0.666538 Mg\n0.200568 0.200560 0.666538 Mg\n0.999991 0.200560 0.666538 Mg\n0.999991 0.799431 0.666538 Mg\n0.799441 0.799432 0.666538 Mg\n0.599990 0.199980 0.667231 Mg\n0.800020 0.400010 0.667231 Mg\n0.599990 0.400010 0.667231 Mg\n0.399708 0.199853 0.667193 Mg\n0.800147 0.199854 0.667193 Mg\n0.800147 0.600292 0.667193 Mg\n0.067952 0.135905 0.830341 Mg\n0.864095 0.932048 0.830341 Mg\n0.067952 0.932048 0.830341 Mg\n0.267594 0.335615 0.832325 Mg\n0.068020 0.335615 0.832325 Mg\n0.664385 0.732406 0.832325 Mg\n0.068020 0.732406 0.832325 Mg\n0.664385 0.931980 0.832325 Mg\n0.267594 0.931980 0.832325 Mg\n0.267146 0.534293 0.832652 Mg\n0.465707 0.732853 0.832652 Mg\n0.267146 0.732854 0.832652 Mg\n0.066711 0.533355 0.832732 Mg\n0.466645 0.533355 0.832732 Mg\n0.466645 0.933289 0.832732 Mg\n0.465598 0.132966 0.833483 Mg\n0.667367 0.132966 0.833483 Mg\n0.465598 0.332633 0.833483 Mg\n0.867034 0.332634 0.833483 Mg\n0.667367 0.534401 0.833483 Mg\n0.867034 0.534401 0.833483 Mg\n0.666667 0.333333 0.833893 Mg\n0.263833 0.131916 0.835363 Mg\n0.868084 0.131916 0.835363 Mg\n0.868084 0.736167 0.835363 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Tb",
"Mg"
],
"chemical_system": "Mg-Tb",
"density": 1.8142392221968295,
"density_atomic": 0.04335132392051699,
"volume": 3460.101940024238,
"volume_molar": 13.891480617850025,
"formula_full": "Tb1 Mg149",
"formula_reduced": "TbMg149",
"formula_anonymous": "AB149",
"energy": -246.9045042,
"energy_per_atom": -1.646030028,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.9045042,
"band_gap": 0.2509999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.593000Z",
"spacegroup": 187
},
{
"id": "mp-1186748",
"created_at": "2022-09-04T14:39:29.087699Z",
"structure_string": "Pm1 Mg149\n1.0\n13.839319 -7.990140 0.000000\n-0.000013 15.980255 0.000000\n0.000000 0.000000 15.615370\nPm Mg\n1 149\ndirect\n0.000001 0.000002 -0.000000 Pm\n0.600061 0.200121 -0.000000 Mg\n0.401374 0.200687 -0.000000 Mg\n0.799312 0.200687 -0.000000 Mg\n0.003324 0.205947 -0.000000 Mg\n0.202623 0.205947 -0.000000 Mg\n0.600062 0.399939 -0.000000 Mg\n0.799877 0.399939 -0.000000 Mg\n0.000178 0.400349 -0.000000 Mg\n0.400171 0.400350 -0.000000 Mg\n0.201757 0.403515 -0.000000 Mg\n0.799314 0.598627 -0.000000 Mg\n0.000177 0.599828 -0.000000 Mg\n0.599652 0.599829 -0.000000 Mg\n0.200602 0.600300 -0.000000 Mg\n0.399699 0.600300 -0.000000 Mg\n0.794052 0.797375 -0.000000 Mg\n0.003324 0.797375 -0.000000 Mg\n0.596487 0.798244 -0.000000 Mg\n0.201756 0.798244 -0.000000 Mg\n0.399700 0.799399 -0.000000 Mg\n0.794053 0.996676 -0.000000 Mg\n0.202624 0.996676 -0.000000 Mg\n0.400171 0.999821 -0.000000 Mg\n0.599650 0.999821 -0.000000 Mg\n0.263242 0.131621 0.164416 Mg\n0.868379 0.131622 0.164416 Mg\n0.868379 0.736758 0.164415 Mg\n0.666667 0.333333 0.166154 Mg\n0.465463 0.132895 0.166504 Mg\n0.667432 0.132895 0.166504 Mg\n0.465463 0.332568 0.166503 Mg\n0.867105 0.332568 0.166503 Mg\n0.867104 0.534536 0.166504 Mg\n0.667432 0.534536 0.166504 Mg\n0.066700 0.533350 0.167337 Mg\n0.466649 0.533350 0.167337 Mg\n0.466650 0.933301 0.167337 Mg\n0.267190 0.534379 0.167412 Mg\n0.465620 0.732809 0.167412 Mg\n0.267189 0.732809 0.167412 Mg\n0.068094 0.335981 0.167815 Mg\n0.267888 0.335981 0.167815 Mg\n0.664018 0.732113 0.167815 Mg\n0.068094 0.732113 0.167815 Mg\n0.267889 0.931906 0.167815 Mg\n0.664019 0.931907 0.167815 Mg\n0.068241 0.136482 0.170377 Mg\n0.068240 0.931759 0.170376 Mg\n0.863519 0.931760 0.170376 Mg\n0.399741 0.199871 0.332790 Mg\n0.800130 0.199871 0.332790 Mg\n0.800130 0.600259 0.332789 Mg\n0.600018 0.200036 0.332807 Mg\n0.799965 0.399982 0.332807 Mg\n0.600018 0.399983 0.332807 Mg\n0.799366 0.000066 0.333627 Mg\n0.200700 0.000066 0.333627 Mg\n0.200700 0.200634 0.333626 Mg\n0.999935 0.200634 0.333626 Mg\n0.799366 0.799301 0.333626 Mg\n0.999936 0.799301 0.333626 Mg\n0.400488 0.000187 0.333773 Mg\n0.599700 0.000188 0.333773 Mg\n0.999812 0.400299 0.333773 Mg\n0.400488 0.400300 0.333773 Mg\n0.599701 0.599512 0.333773 Mg\n0.999812 0.599512 0.333773 Mg\n0.400030 0.599971 0.333765 Mg\n0.199940 0.599971 0.333765 Mg\n0.400030 0.800060 0.333766 Mg\n0.200251 0.400504 0.334182 Mg\n0.599496 0.799748 0.334181 Mg\n0.200252 0.799749 0.334181 Mg\n0.000000 0.000000 0.334605 Mg\n0.267132 0.133566 0.500000 Mg\n0.866434 0.133566 0.500000 Mg\n0.066790 0.133578 0.500000 Mg\n0.467087 0.134246 0.500000 Mg\n0.667160 0.134246 0.500000 Mg\n0.467087 0.332840 0.500000 Mg\n0.865754 0.332840 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266806 0.333660 0.500000 Mg\n0.066854 0.333660 0.500000 Mg\n0.865753 0.532912 0.500000 Mg\n0.667159 0.532912 0.500000 Mg\n0.066123 0.533062 0.500000 Mg\n0.466939 0.533062 0.500000 Mg\n0.266775 0.533549 0.500000 Mg\n0.866434 0.732867 0.500000 Mg\n0.066854 0.733194 0.500000 Mg\n0.666340 0.733194 0.500000 Mg\n0.466450 0.733224 0.500000 Mg\n0.266774 0.733225 0.500000 Mg\n0.866423 0.933211 0.500000 Mg\n0.066789 0.933211 0.500000 Mg\n0.266806 0.933146 0.500000 Mg\n0.666340 0.933146 0.500000 Mg\n0.466938 0.933877 0.500000 Mg\n0.000000 0.000000 0.665396 Mg\n0.200251 0.400504 0.665818 Mg\n0.599496 0.799748 0.665819 Mg\n0.200252 0.799749 0.665819 Mg\n0.400030 0.599971 0.666235 Mg\n0.199940 0.599971 0.666235 Mg\n0.400030 0.800060 0.666234 Mg\n0.400488 0.000187 0.666227 Mg\n0.599700 0.000188 0.666227 Mg\n0.999812 0.400299 0.666227 Mg\n0.400488 0.400300 0.666227 Mg\n0.599701 0.599512 0.666227 Mg\n0.999812 0.599512 0.666227 Mg\n0.799366 0.000066 0.666373 Mg\n0.200700 0.000066 0.666373 Mg\n0.200700 0.200634 0.666374 Mg\n0.999935 0.200634 0.666374 Mg\n0.799366 0.799301 0.666374 Mg\n0.999936 0.799301 0.666374 Mg\n0.600018 0.200036 0.667193 Mg\n0.799965 0.399982 0.667193 Mg\n0.600018 0.399983 0.667193 Mg\n0.399741 0.199871 0.667210 Mg\n0.800130 0.199871 0.667210 Mg\n0.800130 0.600259 0.667211 Mg\n0.068241 0.136482 0.829622 Mg\n0.068240 0.931759 0.829623 Mg\n0.863519 0.931760 0.829623 Mg\n0.068094 0.335981 0.832186 Mg\n0.267888 0.335981 0.832186 Mg\n0.664018 0.732113 0.832186 Mg\n0.068094 0.732113 0.832186 Mg\n0.267889 0.931906 0.832186 Mg\n0.664019 0.931907 0.832186 Mg\n0.267190 0.534379 0.832589 Mg\n0.465620 0.732809 0.832589 Mg\n0.267189 0.732809 0.832589 Mg\n0.066700 0.533350 0.832663 Mg\n0.466649 0.533350 0.832663 Mg\n0.466650 0.933301 0.832663 Mg\n0.465463 0.132895 0.833496 Mg\n0.667432 0.132895 0.833496 Mg\n0.465463 0.332568 0.833497 Mg\n0.867105 0.332568 0.833497 Mg\n0.867104 0.534536 0.833496 Mg\n0.667432 0.534536 0.833496 Mg\n0.666667 0.333333 0.833846 Mg\n0.263242 0.131621 0.835584 Mg\n0.868379 0.131622 0.835584 Mg\n0.868379 0.736758 0.835585 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 1.8110491096132746,
"density_atomic": 0.04343509329805489,
"volume": 3453.428751049035,
"volume_molar": 13.864689362298858,
"formula_full": "Pm1 Mg149",
"formula_reduced": "PmMg149",
"formula_anonymous": "AB149",
"energy": -246.87567468,
"energy_per_atom": -1.6458378312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.87567468,
"band_gap": 0.1908999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1883916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.546000Z",
"spacegroup": 187
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.95800676095651,
"density_atomic": 0.08305815478749576,
"volume": 1805.9635490792555,
"volume_molar": 7.250511133322963,
"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
"formula_anonymous": "A2B14C16D43",
"energy": -1152.50699527,
"energy_per_atom": -7.683379968466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.72099527,
"band_gap": 0.0876999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.829000Z",
"spacegroup": 1
},
{
"id": "mp-866755",
"created_at": "2022-09-04T14:39:31.379402Z",
"structure_string": "Li1 Mg149\n1.0\n13.822148 -7.972367 0.000001\n0.007659 15.958001 0.000000\n0.000001 0.000000 15.657749\nLi Mg\n1 149\ndirect\n0.999996 0.000005 0.999997 Li\n0.198310 0.198317 0.999999 Mg\n0.999988 0.198303 0.000000 Mg\n0.800181 0.199821 0.999998 Mg\n0.399629 0.199818 0.999999 Mg\n0.599972 0.199953 0.999999 Mg\n0.399590 0.399677 0.999998 Mg\n0.000071 0.399676 0.999998 Mg\n0.199849 0.399710 0.999998 Mg\n0.800049 0.400030 0.999999 Mg\n0.599970 0.400031 0.999998 Mg\n0.200046 0.600029 0.999998 Mg\n0.399970 0.600032 0.999997 Mg\n0.800183 0.600373 0.999998 Mg\n0.600326 0.600413 0.999998 Mg\n0.000074 0.600411 0.999999 Mg\n0.399971 0.799956 0.999998 Mg\n0.600293 0.800153 0.999999 Mg\n0.199849 0.800152 0.999999 Mg\n0.801687 0.801693 0.999999 Mg\n0.999996 0.801704 0.000000 Mg\n0.600325 0.999930 0.999998 Mg\n0.399593 0.999929 0.999999 Mg\n0.801699 0.000012 0.999999 Mg\n0.198297 0.000005 0.999998 Mg\n0.066199 0.132378 0.165134 Mg\n0.867621 0.933799 0.165133 Mg\n0.066195 0.933803 0.165130 Mg\n0.666670 0.333326 0.166503 Mg\n0.466605 0.133364 0.166626 Mg\n0.666775 0.133365 0.166624 Mg\n0.466602 0.333226 0.166628 Mg\n0.866634 0.333224 0.166623 Mg\n0.666773 0.533395 0.166628 Mg\n0.866634 0.533395 0.166626 Mg\n0.866727 0.133269 0.166590 Mg\n0.266550 0.133273 0.166596 Mg\n0.866724 0.733448 0.166597 Mg\n0.266342 0.333034 0.166629 Mg\n0.066706 0.333037 0.166627 Mg\n0.066709 0.733654 0.166626 Mg\n0.666964 0.733656 0.166629 Mg\n0.666962 0.933293 0.166627 Mg\n0.266345 0.933291 0.166626 Mg\n0.066694 0.533343 0.166682 Mg\n0.466659 0.533341 0.166685 Mg\n0.466657 0.933305 0.166681 Mg\n0.266606 0.533197 0.166718 Mg\n0.266607 0.733392 0.166716 Mg\n0.466801 0.733392 0.166718 Mg\n0.999996 0.000006 0.332630 Mg\n0.800053 0.999902 0.332893 Mg\n0.199838 0.999904 0.332894 Mg\n0.199838 0.199948 0.332889 Mg\n0.000098 0.199948 0.332892 Mg\n0.800054 0.800164 0.332888 Mg\n0.000096 0.800165 0.332892 Mg\n0.400005 0.000052 0.333308 Mg\n0.600034 0.000049 0.333308 Mg\n0.400001 0.399967 0.333302 Mg\n0.999953 0.399967 0.333307 Mg\n0.999949 0.599997 0.333307 Mg\n0.600035 0.600002 0.333301 Mg\n0.599970 0.199958 0.333371 Mg\n0.599974 0.400028 0.333367 Mg\n0.800043 0.400031 0.333370 Mg\n0.399952 0.199981 0.333347 Mg\n0.800018 0.199984 0.333347 Mg\n0.800021 0.600049 0.333347 Mg\n0.200052 0.400120 0.333448 Mg\n0.200052 0.799949 0.333450 Mg\n0.599882 0.799950 0.333447 Mg\n0.199942 0.599975 0.333568 Mg\n0.400022 0.599979 0.333568 Mg\n0.400024 0.800059 0.333569 Mg\n0.066679 0.133339 0.500002 Mg\n0.266699 0.133343 0.500001 Mg\n0.866652 0.133345 0.500002 Mg\n0.666780 0.133560 0.500001 Mg\n0.466796 0.133559 0.500002 Mg\n0.066634 0.333213 0.500002 Mg\n0.266590 0.333210 0.500001 Mg\n0.866438 0.333217 0.500003 Mg\n0.466795 0.333221 0.500001 Mg\n0.666671 0.333327 0.500002 Mg\n0.866439 0.533202 0.500002 Mg\n0.666777 0.533202 0.500001 Mg\n0.066608 0.533298 0.500001 Mg\n0.466702 0.533298 0.500001 Mg\n0.266676 0.533336 0.500002 Mg\n0.266675 0.733324 0.500001 Mg\n0.466662 0.733323 0.500001 Mg\n0.866655 0.733300 0.500001 Mg\n0.666787 0.733408 0.500001 Mg\n0.066636 0.733407 0.500001 Mg\n0.866660 0.933321 0.500001 Mg\n0.066677 0.933321 0.500003 Mg\n0.666786 0.933366 0.500002 Mg\n0.266592 0.933364 0.500001 Mg\n0.466701 0.933390 0.500001 Mg\n0.199942 0.599976 0.666432 Mg\n0.400023 0.599978 0.666435 Mg\n0.400024 0.800059 0.666433 Mg\n0.200053 0.400121 0.666554 Mg\n0.200052 0.799947 0.666552 Mg\n0.599882 0.799950 0.666554 Mg\n0.399953 0.199981 0.666656 Mg\n0.800019 0.199985 0.666653 Mg\n0.800021 0.600050 0.666655 Mg\n0.599971 0.199959 0.666632 Mg\n0.599974 0.400029 0.666636 Mg\n0.800043 0.400031 0.666634 Mg\n0.400004 0.000052 0.666695 Mg\n0.600035 0.000048 0.666694 Mg\n0.400001 0.399966 0.666701 Mg\n0.999953 0.399967 0.666695 Mg\n0.999951 0.599997 0.666695 Mg\n0.600034 0.600001 0.666700 Mg\n0.800052 0.999902 0.667107 Mg\n0.199838 0.999904 0.667108 Mg\n0.199837 0.199948 0.667113 Mg\n0.000098 0.199947 0.667108 Mg\n0.800054 0.800164 0.667113 Mg\n0.000096 0.800165 0.667110 Mg\n0.999995 0.000005 0.667372 Mg\n0.266607 0.533198 0.833280 Mg\n0.266606 0.733391 0.833283 Mg\n0.466800 0.733391 0.833281 Mg\n0.066694 0.533343 0.833317 Mg\n0.466659 0.533340 0.833314 Mg\n0.466657 0.933304 0.833317 Mg\n0.266342 0.333034 0.833370 Mg\n0.066706 0.333038 0.833371 Mg\n0.066707 0.733653 0.833372 Mg\n0.666963 0.733654 0.833370 Mg\n0.666962 0.933294 0.833371 Mg\n0.266345 0.933292 0.833373 Mg\n0.866727 0.133269 0.833407 Mg\n0.266550 0.133274 0.833403 Mg\n0.866724 0.733449 0.833402 Mg\n0.466605 0.133364 0.833372 Mg\n0.666775 0.133366 0.833375 Mg\n0.466603 0.333226 0.833371 Mg\n0.866634 0.333223 0.833374 Mg\n0.666773 0.533395 0.833371 Mg\n0.866633 0.533394 0.833372 Mg\n0.666670 0.333327 0.833496 Mg\n0.066200 0.132378 0.834865 Mg\n0.867621 0.933800 0.834865 Mg\n0.066195 0.933804 0.834868 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.7440503530058116,
"density_atomic": 0.04341978797993766,
"volume": 3454.6460721850667,
"volume_molar": 13.86957661511973,
"formula_full": "Li1 Mg149",
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"formula_anonymous": "AB149",
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"updated_at": "2021-11-28T01:34:38.129000Z",
"spacegroup": 187
},
{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
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"elements": [
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"B",
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],
"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
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"formula_full": "Tb20 B40 O90",
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"energy": -1296.67780317,
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"updated_at": "2021-11-28T01:36:45.518000Z",
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},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0122616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"id": "mp-1185582",
"created_at": "2022-09-04T14:42:51.616827Z",
"structure_string": "Mg149 Rh1\n1.0\n13.769790 -7.949997 0.000000\n0.000000 15.899992 -0.000000\n0.000000 0.000000 15.660700\nMg Rh\n149 1\ndirect\n0.602385 0.000259 0.000000 Mg\n0.397873 0.000259 0.000000 Mg\n0.811352 0.001905 -0.000000 Mg\n0.190553 0.001905 -0.000000 Mg\n0.998095 0.188648 0.000000 Mg\n0.190553 0.188648 -0.000000 Mg\n0.397617 0.198808 -0.000000 Mg\n0.801192 0.198809 0.000000 Mg\n0.599698 0.199396 0.000000 Mg\n0.198285 0.396569 -0.000000 Mg\n0.397873 0.397614 -0.000000 Mg\n0.999741 0.397615 -0.000000 Mg\n0.599698 0.400302 0.000000 Mg\n0.800605 0.400302 0.000000 Mg\n0.400148 0.599851 0.000000 Mg\n0.199703 0.599852 0.000000 Mg\n0.999741 0.602126 -0.000000 Mg\n0.602385 0.602127 -0.000000 Mg\n0.801192 0.602383 0.000000 Mg\n0.400148 0.800297 -0.000000 Mg\n0.198285 0.801716 -0.000000 Mg\n0.603432 0.801716 -0.000000 Mg\n0.998095 0.809447 -0.000000 Mg\n0.811352 0.809447 -0.000000 Mg\n0.063455 0.126909 0.157135 Mg\n0.063455 0.936545 0.157135 Mg\n0.873091 0.936545 0.157135 Mg\n0.065963 0.330700 0.165352 Mg\n0.264738 0.330701 0.165352 Mg\n0.669299 0.735262 0.165352 Mg\n0.065963 0.735262 0.165352 Mg\n0.669299 0.934037 0.165352 Mg\n0.264738 0.934037 0.165352 Mg\n0.466796 0.533204 0.166033 Mg\n0.066410 0.533205 0.166033 Mg\n0.466796 0.933590 0.166033 Mg\n0.266243 0.532487 0.165934 Mg\n0.467514 0.733757 0.165934 Mg\n0.266243 0.733757 0.165934 Mg\n0.666437 0.133870 0.166675 Mg\n0.467434 0.133870 0.166675 Mg\n0.467434 0.333563 0.166675 Mg\n0.866130 0.333563 0.166675 Mg\n0.666437 0.532566 0.166675 Mg\n0.866130 0.532566 0.166675 Mg\n0.666667 0.333333 0.166685 Mg\n0.268585 0.134292 0.167235 Mg\n0.865708 0.134293 0.167235 Mg\n0.865708 0.731415 0.167235 Mg\n-0.000000 0.000000 0.331420 Mg\n0.000276 0.198943 0.331246 Mg\n0.198666 0.198943 0.331246 Mg\n0.000276 0.801333 0.331246 Mg\n0.801057 0.801333 0.331246 Mg\n0.198666 0.999723 0.331246 Mg\n0.801057 0.999724 0.331246 Mg\n0.600409 0.999740 0.332638 Mg\n0.399333 0.999740 0.332638 Mg\n0.000260 0.399591 0.332638 Mg\n0.399333 0.399591 0.332638 Mg\n0.600409 0.600668 0.332638 Mg\n0.000260 0.600668 0.332638 Mg\n0.199937 0.399876 0.332834 Mg\n0.199937 0.800063 0.332834 Mg\n0.600124 0.800063 0.332834 Mg\n0.199970 0.599985 0.333113 Mg\n0.400015 0.599985 0.333113 Mg\n0.400015 0.800030 0.333113 Mg\n0.599637 0.199273 0.333573 Mg\n0.800727 0.400363 0.333573 Mg\n0.599637 0.400364 0.333573 Mg\n0.399643 0.199822 0.333658 Mg\n0.800178 0.199822 0.333658 Mg\n0.800178 0.600357 0.333658 Mg\n0.066727 0.133454 0.500000 Mg\n0.266141 0.133070 0.500000 Mg\n0.866929 0.133071 0.500000 Mg\n0.466927 0.133425 0.500000 Mg\n0.666498 0.133425 0.500000 Mg\n0.066418 0.332677 0.500000 Mg\n0.266260 0.332677 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466927 0.333502 0.500000 Mg\n0.866576 0.333502 0.500000 Mg\n0.266416 0.532830 0.500000 Mg\n0.466821 0.533179 0.500000 Mg\n0.066358 0.533179 0.500000 Mg\n0.666498 0.533073 0.500000 Mg\n0.866576 0.533074 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467169 0.733584 0.500000 Mg\n0.667323 0.733740 0.500000 Mg\n0.066418 0.733741 0.500000 Mg\n0.866929 0.733859 0.500000 Mg\n0.466821 0.933641 0.500000 Mg\n0.066727 0.933274 0.500000 Mg\n0.866546 0.933274 0.500000 Mg\n0.266260 0.933582 0.500000 Mg\n0.667323 0.933582 0.500000 Mg\n0.399643 0.199822 0.666342 Mg\n0.800178 0.199822 0.666342 Mg\n0.800178 0.600357 0.666342 Mg\n0.599637 0.199273 0.666427 Mg\n0.800727 0.400363 0.666427 Mg\n0.599637 0.400364 0.666427 Mg\n0.199970 0.599985 0.666887 Mg\n0.400015 0.599985 0.666887 Mg\n0.400015 0.800030 0.666887 Mg\n0.199937 0.399876 0.667166 Mg\n0.199937 0.800063 0.667166 Mg\n0.600124 0.800063 0.667166 Mg\n0.600409 0.999740 0.667362 Mg\n0.399333 0.999740 0.667362 Mg\n0.000260 0.399591 0.667362 Mg\n0.399333 0.399591 0.667362 Mg\n0.600409 0.600668 0.667362 Mg\n0.000260 0.600668 0.667362 Mg\n0.000276 0.198943 0.668754 Mg\n0.198666 0.198943 0.668754 Mg\n0.000276 0.801333 0.668754 Mg\n0.801057 0.801333 0.668754 Mg\n0.198666 0.999723 0.668754 Mg\n0.801057 0.999724 0.668754 Mg\n-0.000000 0.000000 0.668580 Mg\n0.268585 0.134292 0.832765 Mg\n0.865708 0.134293 0.832765 Mg\n0.865708 0.731415 0.832765 Mg\n0.666667 0.333333 0.833314 Mg\n0.666437 0.133870 0.833324 Mg\n0.467434 0.133870 0.833324 Mg\n0.467434 0.333563 0.833324 Mg\n0.866130 0.333563 0.833324 Mg\n0.666437 0.532566 0.833324 Mg\n0.866130 0.532566 0.833324 Mg\n0.266243 0.532487 0.834066 Mg\n0.467514 0.733757 0.834066 Mg\n0.266243 0.733757 0.834066 Mg\n0.466796 0.533204 0.833967 Mg\n0.066410 0.533205 0.833967 Mg\n0.466796 0.933590 0.833967 Mg\n0.065963 0.330700 0.834649 Mg\n0.264738 0.330701 0.834649 Mg\n0.669299 0.735262 0.834649 Mg\n0.065963 0.735262 0.834649 Mg\n0.669299 0.934037 0.834649 Mg\n0.264738 0.934037 0.834649 Mg\n0.063455 0.126909 0.842865 Mg\n0.063455 0.936545 0.842865 Mg\n0.873091 0.936545 0.842865 Mg\n-0.000000 0.000000 0.000000 Rh\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh",
"density": 1.803699771780629,
"density_atomic": 0.0437477645492679,
"volume": 3428.746623866298,
"volume_molar": 13.765596532865082,
"formula_full": "Mg149 Rh1",
"formula_reduced": "Mg149Rh",
"formula_anonymous": "AB149",
"energy": -250.52508375,
"energy_per_atom": -1.670167225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.52508375,
"band_gap": 0.0438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.671000Z",
"spacegroup": 187
},
{
"id": "mp-1187791",
"created_at": "2022-09-04T14:47:15.356986Z",
"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
"formula_anonymous": "AB149",
"energy": -246.89239843,
"energy_per_atom": -1.6459493228666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.89239843,
"band_gap": 0.2118999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
"volume_molar": 13.729427739709319,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
"energy_per_atom": -1.6301534105333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98901158000004,
"band_gap": 0.0022999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0625456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
}
]
}