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=elements&page=11543",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11541",
"results": [
{
"id": "mp-764383",
"created_at": "2022-09-04T14:45:41.260851Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n6.006562 0.000000 0.000000\n0.000000 9.855082 0.000000\n0.000000 0.076285 14.654236\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215905 0.812266 Mn\n0.000000 0.213288 0.480414 Mn\n0.500000 0.283033 0.646046 Mn\n0.500000 0.283552 0.313244 Mn\n0.000000 0.225495 0.153938 Fe\n0.500000 0.276915 0.985102 Fe\n0.000000 0.729117 0.344107 Fe\n0.000000 0.726849 0.008879 Fe\n0.000000 0.726444 0.677073 Co\n0.500000 0.771845 0.176520 Co\n0.500000 0.774120 0.514140 Co\n0.500000 0.772821 0.840625 Co\n0.500000 0.098477 0.472750 P\n0.500000 0.097383 0.805315 P\n0.500000 0.099239 0.140344 P\n0.000000 0.400303 0.970579 P\n0.000000 0.401111 0.307329 P\n0.000000 0.400688 0.639510 P\n0.500000 0.601684 0.027615 P\n0.500000 0.601529 0.362418 P\n0.500000 0.598098 0.696039 P\n0.000000 0.900430 0.529680 P\n0.000000 0.900861 0.860379 P\n0.000000 0.901285 0.194906 P\n0.000000 0.053293 0.882427 O\n0.000000 0.053007 0.553687 O\n0.000000 0.053351 0.216466 O\n0.500000 0.119946 0.244417 O\n0.500000 0.118691 0.576682 O\n0.500000 0.117692 0.908452 O\n0.299700 0.170987 0.424449 O\n0.700300 0.170987 0.424449 O\n0.298912 0.167953 0.756594 O\n0.701088 0.167953 0.756594 O\n0.300325 0.171686 0.091559 O\n0.699675 0.171686 0.091559 O\n0.801986 0.327313 0.257065 O\n0.198014 0.327313 0.257065 O\n0.795670 0.328446 0.925144 O\n0.204330 0.328446 0.925144 O\n0.799457 0.329856 0.591120 O\n0.200543 0.329856 0.591120 O\n0.000000 0.379094 0.074659 O\n0.000000 0.378910 0.410840 O\n0.000000 0.381035 0.743665 O\n0.500000 0.450174 0.048955 O\n0.500000 0.447887 0.383174 O\n0.500000 0.445179 0.717544 O\n0.000000 0.552853 0.949384 O\n0.000000 0.552204 0.286481 O\n0.000000 0.555312 0.620803 O\n0.500000 0.623567 0.257651 O\n0.500000 0.627105 0.923682 O\n0.500000 0.621145 0.591110 O\n0.297881 0.672728 0.409711 O\n0.702119 0.672728 0.409711 O\n0.298743 0.674670 0.075796 O\n0.701257 0.674670 0.075796 O\n0.298954 0.669834 0.743650 O\n0.701046 0.669834 0.743650 O\n0.798791 0.827668 0.578125 O\n0.201209 0.827668 0.578125 O\n0.799977 0.829688 0.909570 O\n0.200023 0.829688 0.909570 O\n0.800873 0.827966 0.244982 O\n0.199127 0.827966 0.244982 O\n0.000000 0.876776 0.756284 O\n0.000000 0.879972 0.091904 O\n0.000000 0.882192 0.426255 O\n0.500000 0.944532 0.452671 O\n0.500000 0.942883 0.784705 O\n0.500000 0.945125 0.122606 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.4811128534976112,
"density_atomic": 0.08300095867871009,
"volume": 867.4598600566302,
"volume_molar": 7.255507473487402,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -563.54602672,
"energy_per_atom": -7.827028148888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.32202672,
"band_gap": 0.5416999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.415000Z",
"spacegroup": 6
},
{
"id": "mp-759677",
"created_at": "2022-09-04T14:42:55.270329Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.956457 0.000000 0.000000\n0.000000 9.859381 0.000000\n0.000000 0.031362 14.548931\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.782576 0.147413 Mn\n0.500000 0.784261 0.480638 Mn\n0.000000 0.716253 0.313969 Mn\n0.000000 0.715428 0.646539 Mn\n0.500000 0.776987 0.820693 Fe\n0.000000 0.725623 0.987781 Fe\n0.500000 0.271463 0.009684 Fe\n0.500000 0.273011 0.345422 Fe\n0.500000 0.277069 0.680761 Co\n0.000000 0.220842 0.517653 Co\n0.000000 0.227624 0.179912 Co\n0.000000 0.226537 0.842855 Co\n0.000000 0.901695 0.472536 P\n0.000000 0.903784 0.139679 P\n0.000000 0.902048 0.805521 P\n0.500000 0.599249 0.973460 P\n0.500000 0.599650 0.306470 P\n0.500000 0.597952 0.639266 P\n0.000000 0.399323 0.027917 P\n0.000000 0.401235 0.362852 P\n0.000000 0.402424 0.694137 P\n0.500000 0.096670 0.193297 P\n0.500000 0.097564 0.528760 P\n0.500000 0.098251 0.860361 P\n0.500000 0.944332 0.217479 O\n0.500000 0.946029 0.552408 O\n0.500000 0.947747 0.884570 O\n0.000000 0.880647 0.243528 O\n0.000000 0.879899 0.577251 O\n0.000000 0.882578 0.910094 O\n0.201631 0.828784 0.424612 O\n0.798369 0.828784 0.424612 O\n0.199344 0.828627 0.090328 O\n0.800656 0.828627 0.090328 O\n0.204063 0.830400 0.758926 O\n0.795937 0.830400 0.758926 O\n0.701435 0.673711 0.925347 O\n0.298565 0.673711 0.925347 O\n0.701733 0.671997 0.257797 O\n0.298267 0.671997 0.257797 O\n0.701438 0.670149 0.590886 O\n0.298562 0.670149 0.590886 O\n0.500000 0.617800 0.743210 O\n0.500000 0.620070 0.078209 O\n0.500000 0.621042 0.410946 O\n0.000000 0.551012 0.049224 O\n0.000000 0.553486 0.384939 O\n0.000000 0.554169 0.718499 O\n0.500000 0.448748 0.952300 O\n0.500000 0.448130 0.285634 O\n0.500000 0.444213 0.616446 O\n0.000000 0.382217 0.257074 O\n0.000000 0.385914 0.589458 O\n0.000000 0.377852 0.923331 O\n0.203055 0.326034 0.075915 O\n0.796945 0.326034 0.075915 O\n0.201926 0.329491 0.743076 O\n0.798074 0.329491 0.743076 O\n0.202588 0.327979 0.409653 O\n0.797412 0.327979 0.409653 O\n0.700574 0.170356 0.242226 O\n0.299426 0.170356 0.242226 O\n0.704082 0.171239 0.576510 O\n0.295918 0.171239 0.576510 O\n0.700281 0.172483 0.908638 O\n0.299719 0.172483 0.908638 O\n0.500000 0.117934 0.755003 O\n0.500000 0.114171 0.089315 O\n0.500000 0.117098 0.424959 O\n0.000000 0.053418 0.449604 O\n0.000000 0.055050 0.116321 O\n0.000000 0.056299 0.784166 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5342620384433743,
"density_atomic": 0.08426820667931946,
"volume": 854.4147649183302,
"volume_molar": 7.146397196889575,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.35183549,
"energy_per_atom": -7.838219937361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.12783549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.281000Z",
"spacegroup": 6
},
{
"id": "mp-758090",
"created_at": "2022-09-04T14:44:55.471895Z",
"structure_string": "Mn3 Fe1 Co2 P6 O24\n1.0\n7.306125 -4.292979 0.000000\n7.306125 4.292979 0.000000\n4.783629 0.000000 6.994714\nMn Fe Co P O\n3 1 2 6 24\ndirect\n0.642343 0.642343 0.642343 Mn\n0.856943 0.856943 0.856943 Mn\n0.356893 0.356893 0.356893 Mn\n0.143955 0.143955 0.143955 Fe\n0.001464 0.001464 0.001464 Co\n0.499331 0.499331 0.499331 Co\n0.956552 0.250038 0.545349 P\n0.545349 0.956552 0.250038 P\n0.250038 0.545349 0.956552 P\n0.749304 0.457706 0.039583 P\n0.457706 0.039583 0.749304 P\n0.039583 0.749304 0.457706 P\n0.511717 0.115680 0.311766 O\n0.311766 0.511717 0.115680 O\n0.115680 0.311766 0.511717 O\n0.937859 0.090595 0.745267 O\n0.991973 0.187552 0.387703 O\n0.756932 0.415444 0.558870 O\n0.745267 0.937859 0.090595 O\n0.558870 0.756932 0.415444 O\n0.813503 0.615009 0.006330 O\n0.415444 0.558870 0.756932 O\n0.908046 0.259824 0.056253 O\n0.615009 0.006330 0.813503 O\n0.387703 0.991973 0.187552 O\n0.090595 0.745267 0.937859 O\n0.585664 0.446056 0.238039 O\n0.187552 0.387703 0.991973 O\n0.446056 0.238039 0.585664 O\n0.259824 0.056253 0.908046 O\n0.238039 0.585664 0.446056 O\n0.006330 0.813503 0.615009 O\n0.056253 0.908046 0.259824 O\n0.879815 0.683064 0.497589 O\n0.683064 0.497589 0.879815 O\n0.497589 0.879815 0.683064 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.437623153999283,
"density_atomic": 0.08204586178212324,
"volume": 438.77898553372194,
"volume_molar": 7.339968926150215,
"formula_full": "Mn3 Fe1 Co2 P6 O24",
"formula_reduced": "Mn3FeCo2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -281.65158509,
"energy_per_atom": -7.8236551413888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.62758509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.55123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.777000Z",
"spacegroup": 146
},
{
"id": "mp-1176456",
"created_at": "2022-09-04T14:40:24.041962Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.939364 0.000000 0.000000\n0.000000 9.905906 0.000000\n0.000000 0.030758 14.602701\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.780026 0.147430 Mn\n0.500000 0.784645 0.812466 Mn\n0.000000 0.718581 0.647792 Mn\n0.500000 0.283659 0.021374 Mn\n0.500000 0.773974 0.488027 Fe\n0.000000 0.725166 0.987649 Fe\n0.000000 0.722913 0.321590 Fe\n0.500000 0.275983 0.346199 Fe\n0.500000 0.278546 0.683501 Co\n0.000000 0.217014 0.850352 Co\n0.000000 0.222196 0.516469 Co\n0.000000 0.223115 0.182912 Co\n0.000000 0.903734 0.804418 P\n0.000000 0.902551 0.472893 P\n0.000000 0.905239 0.139172 P\n0.500000 0.598476 0.306087 P\n0.500000 0.599778 0.973836 P\n0.500000 0.596224 0.639666 P\n0.000000 0.402362 0.028318 P\n0.000000 0.401083 0.362668 P\n0.000000 0.402536 0.692689 P\n0.500000 0.096937 0.191819 P\n0.500000 0.098019 0.527894 P\n0.500000 0.097313 0.857382 P\n0.500000 0.946373 0.215319 O\n0.500000 0.947955 0.551301 O\n0.500000 0.946557 0.884271 O\n0.000000 0.881955 0.577640 O\n0.000000 0.883407 0.908383 O\n0.000000 0.882694 0.242336 O\n0.201628 0.828694 0.756809 O\n0.798372 0.828694 0.756809 O\n0.199741 0.829354 0.089378 O\n0.800259 0.829354 0.089378 O\n0.201697 0.827298 0.425224 O\n0.798303 0.827298 0.425224 O\n0.704806 0.670464 0.927364 O\n0.295194 0.670464 0.927364 O\n0.704751 0.671556 0.259651 O\n0.295249 0.671556 0.259651 O\n0.699462 0.671818 0.590070 O\n0.300538 0.671818 0.590070 O\n0.500000 0.617604 0.410226 O\n0.500000 0.618287 0.743745 O\n0.500000 0.616890 0.079315 O\n0.000000 0.552042 0.052851 O\n0.000000 0.550941 0.386742 O\n0.000000 0.553686 0.718123 O\n0.500000 0.446845 0.953117 O\n0.500000 0.446876 0.283494 O\n0.500000 0.446590 0.615813 O\n0.000000 0.382887 0.257936 O\n0.000000 0.386710 0.588517 O\n0.000000 0.381618 0.924699 O\n0.199570 0.326393 0.078485 O\n0.800430 0.326393 0.078485 O\n0.202392 0.325398 0.409937 O\n0.797608 0.325398 0.409937 O\n0.203957 0.328145 0.740715 O\n0.796043 0.328145 0.740715 O\n0.703775 0.173551 0.575276 O\n0.296225 0.173551 0.575276 O\n0.702125 0.171713 0.240271 O\n0.297875 0.171713 0.240271 O\n0.704797 0.171355 0.904223 O\n0.295203 0.171355 0.904223 O\n0.500000 0.117934 0.423881 O\n0.500000 0.112685 0.752918 O\n0.500000 0.116631 0.087474 O\n0.000000 0.053971 0.778256 O\n0.000000 0.055253 0.113836 O\n0.000000 0.052931 0.449655 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5147962390784953,
"density_atomic": 0.08380407923596207,
"volume": 859.1467224080341,
"volume_molar": 7.185975688658094,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.11661337,
"energy_per_atom": -7.834952963472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.89261337,
"band_gap": 0.0032999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 52.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.310000Z",
"spacegroup": 6
},
{
"id": "mp-759618",
"created_at": "2022-09-04T14:39:16.958947Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.983558 0.000000 0.000000\n0.000000 9.872138 0.000000\n0.000000 0.045498 14.642902\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.217140 0.478760 Mn\n0.000000 0.211869 0.145319 Mn\n0.500000 0.282790 0.977640 Mn\n0.500000 0.287354 0.643958 Mn\n0.000000 0.221584 0.818603 Fe\n0.500000 0.278578 0.319264 Fe\n0.000000 0.727619 0.345067 Fe\n0.000000 0.726738 0.012292 Fe\n0.000000 0.726160 0.678066 Co\n0.500000 0.777124 0.516736 Co\n0.500000 0.771242 0.842292 Co\n0.500000 0.773928 0.177905 Co\n0.500000 0.098998 0.805246 P\n0.500000 0.097767 0.471620 P\n0.500000 0.097061 0.138632 P\n0.000000 0.400052 0.971985 P\n0.000000 0.404476 0.638241 P\n0.000000 0.399209 0.304758 P\n0.500000 0.603179 0.363546 P\n0.500000 0.598466 0.697058 P\n0.500000 0.600446 0.028013 P\n0.000000 0.897053 0.862863 P\n0.000000 0.903170 0.528052 P\n0.000000 0.901345 0.196222 P\n0.000000 0.055036 0.552149 O\n0.000000 0.048992 0.880529 O\n0.000000 0.053854 0.219064 O\n0.500000 0.119915 0.909888 O\n0.500000 0.122291 0.575156 O\n0.500000 0.120220 0.241401 O\n0.296214 0.168355 0.757985 O\n0.703786 0.168355 0.757985 O\n0.301195 0.172492 0.422049 O\n0.698805 0.172492 0.422049 O\n0.701276 0.166558 0.088861 O\n0.298724 0.166558 0.088861 O\n0.801820 0.325739 0.921898 O\n0.198180 0.325739 0.921898 O\n0.798567 0.334674 0.588986 O\n0.201433 0.334674 0.588986 O\n0.203990 0.327995 0.258671 O\n0.796010 0.327995 0.258671 O\n0.000000 0.380226 0.741079 O\n0.000000 0.378988 0.409814 O\n0.000000 0.376088 0.075435 O\n0.500000 0.451552 0.383625 O\n0.500000 0.445315 0.718661 O\n0.500000 0.447079 0.047265 O\n0.000000 0.551000 0.951784 O\n0.000000 0.551968 0.286652 O\n0.000000 0.558967 0.618871 O\n0.500000 0.624246 0.924185 O\n0.500000 0.619512 0.593079 O\n0.500000 0.626645 0.258784 O\n0.298466 0.676518 0.411032 O\n0.701534 0.676518 0.411032 O\n0.298594 0.669448 0.746113 O\n0.701406 0.669448 0.746113 O\n0.297476 0.670971 0.076727 O\n0.702524 0.670971 0.076727 O\n0.797136 0.829127 0.576315 O\n0.202864 0.829127 0.576315 O\n0.799801 0.825949 0.912304 O\n0.200199 0.825949 0.912304 O\n0.800104 0.829005 0.245663 O\n0.199896 0.829005 0.245663 O\n0.000000 0.871365 0.758539 O\n0.000000 0.884544 0.425062 O\n0.000000 0.881972 0.092876 O\n0.500000 0.946963 0.449814 O\n0.500000 0.944101 0.788775 O\n0.500000 0.942177 0.120105 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.4911588675628473,
"density_atomic": 0.08324048805721806,
"volume": 864.9636935154494,
"volume_molar": 7.2346293258882435,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.5751419100001,
"energy_per_atom": -7.841321415416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.35114191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.339000Z",
"spacegroup": 6
},
{
"id": "mp-767774",
"created_at": "2022-09-04T14:41:18.810948Z",
"structure_string": "Mn2 Fe3 Cu1 P6 O24\n1.0\n8.547376 -0.079558 -0.056156\n4.235795 7.424420 -0.056155\n4.235795 2.433772 7.014407\nMn Fe Cu P O\n2 3 1 6 24\ndirect\n0.999349 0.999349 0.999349 Mn\n0.499676 0.499676 0.499676 Mn\n0.144916 0.144916 0.144916 Fe\n0.353771 0.353771 0.353771 Fe\n0.645246 0.645246 0.645246 Fe\n0.854877 0.854877 0.854877 Cu\n0.045576 0.749887 0.454866 P\n0.454866 0.045576 0.749887 P\n0.749887 0.454866 0.045576 P\n0.249681 0.544470 0.954082 P\n0.544470 0.954082 0.249681 P\n0.954082 0.249681 0.544470 P\n0.109571 0.318216 0.503624 O\n0.318216 0.503624 0.109571 O\n0.058459 0.910145 0.257568 O\n0.503624 0.109571 0.318216 O\n0.016850 0.813202 0.609290 O\n0.243611 0.589573 0.437051 O\n0.257568 0.058459 0.910145 O\n0.437051 0.243611 0.589573 O\n0.183091 0.388768 0.993826 O\n0.589573 0.437051 0.243611 O\n0.089255 0.741529 0.944905 O\n0.388768 0.993826 0.183091 O\n0.609290 0.016850 0.813202 O\n0.910145 0.257568 0.058459 O\n0.409456 0.559826 0.756548 O\n0.813202 0.609290 0.016850 O\n0.559826 0.756548 0.409456 O\n0.741529 0.944905 0.089255 O\n0.756548 0.409456 0.559826 O\n0.993826 0.183091 0.388768 O\n0.496873 0.888791 0.683577 O\n0.944905 0.089255 0.741529 O\n0.683577 0.496873 0.888791 O\n0.888791 0.683577 0.496873 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Mn-O-P",
"density": 3.3618673110464425,
"density_atomic": 0.08002358015101371,
"volume": 449.86740073443167,
"volume_molar": 7.525457807105765,
"formula_full": "Mn2 Fe3 Cu1 P6 O24",
"formula_reduced": "Mn2Fe3Cu(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -279.64428978,
"energy_per_atom": -7.767896938333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.05228978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0036592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.210000Z",
"spacegroup": 146
},
{
"id": "mp-1223608",
"created_at": "2022-09-04T14:40:37.930828Z",
"structure_string": "Mn2 Fe3 Cu10 Sn5 S20\n1.0\n5.528228 0.000000 0.000000\n0.000000 0.000000 10.895521\n-2.764114 -13.850420 5.447760\nMn Fe Cu Sn S\n2 3 10 5 20\ndirect\n0.799951 0.200049 0.599902 Mn\n0.400049 0.599951 0.800098 Mn\n0.000291 0.999709 0.000582 Fe\n0.600000 0.400000 0.200000 Fe\n0.199709 0.800291 0.399418 Fe\n0.501630 0.247377 0.000857 Cu\n0.296827 0.451757 0.598756 Cu\n0.903173 0.850513 0.801244 Cu\n0.100000 0.651300 0.200000 Cu\n0.698370 0.048234 0.399143 Cu\n0.898071 0.348243 0.801244 Cu\n0.700773 0.552623 0.399143 Cu\n0.301929 0.949487 0.598756 Cu\n0.499227 0.751766 0.000857 Cu\n0.100000 0.148700 0.200000 Cu\n0.400843 0.099157 0.801686 Sn\n0.198877 0.301123 0.397753 Sn\n0.799157 0.700843 0.598314 Sn\n0.001123 0.498877 0.002247 Sn\n0.600000 0.900000 0.200000 Sn\n0.206038 0.416280 0.898004 S\n0.814144 0.821123 0.093402 S\n0.413408 0.221459 0.292978 S\n0.012721 0.622106 0.492581 S\n0.605760 0.016235 0.697103 S\n0.786592 0.314437 0.107022 S\n0.385856 0.714525 0.306598 S\n0.993962 0.114283 0.501996 S\n0.594240 0.513338 0.702897 S\n0.187279 0.914686 0.907419 S\n0.091343 0.286662 0.697103 S\n0.691966 0.685717 0.898004 S\n0.279258 0.085475 0.093402 S\n0.879570 0.485563 0.292978 S\n0.479860 0.885314 0.492581 S\n0.720140 0.177894 0.907419 S\n0.320430 0.578541 0.107022 S\n0.920742 0.978877 0.306598 S\n0.508034 0.383720 0.501996 S\n0.108657 0.783765 0.702897 S\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Fe-Mn-S-Sn",
"density": 4.274940630849439,
"density_atomic": 0.04794718336265013,
"volume": 834.2512989232059,
"volume_molar": 12.55994687832096,
"formula_full": "Mn2 Fe3 Cu10 Sn5 S20",
"formula_reduced": "Mn2Fe3Cu10(SnS4)5",
"formula_anonymous": "A2B3C5D10E20",
"energy": -211.87555792,
"energy_per_atom": -5.296888948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.81555792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9419068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.484000Z",
"spacegroup": 23
},
{
"id": "mp-1181416",
"created_at": "2022-09-04T14:48:06.656791Z",
"structure_string": "Mn8 Fe8 H32 N8 F48\n1.0\n8.107781 0.000000 0.000000\n0.000000 10.828456 0.000000\n0.000000 0.000000 13.048367\nMn Fe H N F\n8 8 32 8 48\ndirect\n0.720489 0.320960 0.620548 Mn\n0.279511 0.679040 0.620548 Mn\n0.220489 0.679040 0.120548 Mn\n0.779511 0.320960 0.120548 Mn\n0.756265 0.814306 0.879574 Mn\n0.243735 0.185694 0.879574 Mn\n0.256265 0.185694 0.379574 Mn\n0.743735 0.814306 0.379574 Mn\n0.244835 0.322017 0.598016 Fe\n0.755165 0.677983 0.598016 Fe\n0.744835 0.677983 0.098016 Fe\n0.255165 0.322017 0.098016 Fe\n0.254036 0.831719 0.887956 Fe\n0.745964 0.168281 0.887956 Fe\n0.754036 0.168281 0.387956 Fe\n0.245964 0.831719 0.387956 Fe\n0.402497 0.642403 0.983837 H\n0.597503 0.357597 0.983837 H\n0.902497 0.357597 0.483837 H\n0.097503 0.642403 0.483837 H\n0.568928 0.554553 0.833733 H\n0.431072 0.445447 0.833733 H\n0.068928 0.445447 0.333733 H\n0.931072 0.554553 0.333733 H\n0.408775 0.537262 0.369947 H\n0.591225 0.462738 0.369947 H\n0.908775 0.462738 0.869947 H\n0.091225 0.537262 0.869947 H\n0.447430 0.431942 0.279410 H\n0.552570 0.568058 0.279410 H\n0.947430 0.568058 0.779410 H\n0.052570 0.431942 0.779410 H\n0.419097 0.051131 0.585121 H\n0.580903 0.948869 0.585121 H\n0.919097 0.948869 0.085121 H\n0.080903 0.051131 0.085121 H\n0.434208 0.940954 0.675876 H\n0.565792 0.059046 0.675876 H\n0.934208 0.059046 0.175876 H\n0.065792 0.940954 0.175876 H\n0.418321 0.049512 0.111694 H\n0.581679 0.950488 0.111694 H\n0.918321 0.950488 0.611694 H\n0.081679 0.049512 0.611694 H\n0.435455 0.938859 0.203044 H\n0.564545 0.061141 0.203044 H\n0.935455 0.061141 0.703044 H\n0.064545 0.938859 0.703044 H\n0.500000 0.500000 0.784667 N\n0.000000 0.500000 0.284667 N\n0.500000 0.500000 0.324273 N\n0.000000 0.500000 0.824273 N\n0.500000 0.000000 0.629919 N\n0.000000 0.000000 0.129919 N\n0.500000 0.000000 0.157874 N\n0.000000 0.000000 0.657874 N\n0.228490 0.496226 0.643438 F\n0.771510 0.503774 0.643438 F\n0.728490 0.503774 0.143438 F\n0.271510 0.496226 0.143438 F\n0.220080 0.361378 0.951909 F\n0.779920 0.638622 0.951909 F\n0.720080 0.638622 0.451909 F\n0.279920 0.361378 0.451909 F\n0.272195 0.853697 0.035450 F\n0.727805 0.146303 0.035450 F\n0.772195 0.146303 0.535450 F\n0.227805 0.853697 0.535450 F\n0.203986 0.778403 0.746890 F\n0.796014 0.221597 0.746890 F\n0.703986 0.221597 0.246890 F\n0.296014 0.778403 0.246890 F\n0.478330 0.281726 0.624164 F\n0.521670 0.718274 0.624164 F\n0.978330 0.718274 0.124164 F\n0.021670 0.281726 0.124164 F\n0.488523 0.805283 0.864372 F\n0.511477 0.194717 0.864372 F\n0.988523 0.194717 0.364372 F\n0.011477 0.805283 0.364372 F\n0.273124 0.998566 0.835449 F\n0.726876 0.001434 0.835449 F\n0.773124 0.001434 0.335449 F\n0.226876 0.998566 0.335449 F\n0.740656 0.353220 0.933542 F\n0.259344 0.646780 0.933542 F\n0.240656 0.646780 0.433542 F\n0.759344 0.353220 0.433542 F\n0.724028 0.857607 0.044995 F\n0.275972 0.142393 0.044995 F\n0.224028 0.142393 0.544995 F\n0.775972 0.857607 0.544995 F\n0.827130 0.728537 0.736621 F\n0.172870 0.271463 0.736621 F\n0.327130 0.271463 0.236621 F\n0.672870 0.728537 0.236621 F\n0.980722 0.350685 0.547374 F\n0.019278 0.649315 0.547374 F\n0.480722 0.649315 0.047374 F\n0.519278 0.350685 0.047374 F\n0.017446 0.847394 0.904174 F\n0.982554 0.152606 0.904174 F\n0.517446 0.152606 0.404174 F\n0.482554 0.847394 0.404174 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-Mn-N",
"density": 2.8156870683373745,
"density_atomic": 0.09078385709588212,
"volume": 1145.578116274125,
"volume_molar": 6.63349294978695,
"formula_full": "Mn8 Fe8 H32 N8 F48",
"formula_reduced": "MnFeH4NF6",
"formula_anonymous": "ABCD4E6",
"energy": -605.08987872,
"energy_per_atom": -5.818171910769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.63387872,
"band_gap": 0.0135,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.236000Z",
"spacegroup": 30
},
{
"id": "mp-1182519",
"created_at": "2022-09-04T14:44:55.934337Z",
"structure_string": "Mn8 Fe8 H32 N8 F48\n1.0\n10.816989 0.000000 0.000000\n0.000000 7.989244 0.000000\n0.000000 0.000000 13.094788\nMn Fe H N F\n8 8 32 8 48\ndirect\n0.321830 0.750216 0.603179 Mn\n0.678170 0.249784 0.603179 Mn\n0.678170 0.250216 0.103179 Mn\n0.321830 0.749784 0.103179 Mn\n0.821029 0.745787 0.887103 Mn\n0.178971 0.254213 0.887103 Mn\n0.178971 0.245787 0.387103 Mn\n0.821029 0.754213 0.387103 Mn\n0.324450 0.250029 0.604202 Fe\n0.675550 0.749971 0.604202 Fe\n0.675550 0.750029 0.104202 Fe\n0.324450 0.249971 0.104202 Fe\n0.822446 0.248898 0.885753 Fe\n0.177554 0.751102 0.885753 Fe\n0.177554 0.748898 0.385753 Fe\n0.822446 0.251102 0.385753 Fe\n0.558728 0.428859 0.886710 H\n0.441271 0.571141 0.886710 H\n0.441271 0.928859 0.386710 H\n0.558728 0.071141 0.386710 H\n0.550223 0.578247 0.795143 H\n0.449777 0.421753 0.795143 H\n0.449777 0.078247 0.295143 H\n0.550223 0.921753 0.295143 H\n0.542574 0.410839 0.376017 H\n0.457426 0.589161 0.376017 H\n0.457426 0.910839 0.876017 H\n0.542574 0.089161 0.876017 H\n0.434004 0.444058 0.284820 H\n0.565996 0.555942 0.284820 H\n0.565996 0.944058 0.784820 H\n0.434004 0.055942 0.784820 H\n0.058458 0.428187 0.585716 H\n0.941542 0.571813 0.585716 H\n0.941542 0.928187 0.085716 H\n0.058458 0.071813 0.085716 H\n0.948169 0.422244 0.675911 H\n0.051831 0.577756 0.675911 H\n0.051831 0.922244 0.175911 H\n0.948169 0.077756 0.175911 H\n0.053820 0.422632 0.122004 H\n0.946180 0.577368 0.122004 H\n0.946180 0.922632 0.622004 H\n0.053820 0.077368 0.622004 H\n0.942974 0.428778 0.213489 H\n0.057026 0.571222 0.213489 H\n0.057026 0.928778 0.713489 H\n0.942974 0.071222 0.713489 H\n0.500000 0.500000 0.841701 N\n0.500000 0.000000 0.341701 N\n0.500000 0.500000 0.330174 N\n0.500000 0.000000 0.830174 N\n0.000000 0.500000 0.630148 N\n0.000000 0.000000 0.130148 N\n0.000000 0.500000 0.167913 N\n0.000000 0.000000 0.667913 N\n0.493250 0.283496 0.655648 F\n0.506750 0.716504 0.655648 F\n0.506750 0.783496 0.155648 F\n0.493250 0.216504 0.155648 F\n0.360523 0.227720 0.959157 F\n0.639477 0.772280 0.959157 F\n0.639477 0.727720 0.459157 F\n0.360523 0.272280 0.459157 F\n0.858769 0.272596 0.030773 F\n0.141231 0.727404 0.030773 F\n0.141231 0.772596 0.530773 F\n0.858769 0.227404 0.530773 F\n0.771024 0.210300 0.744446 F\n0.228976 0.789700 0.744446 F\n0.228976 0.710300 0.244446 F\n0.771024 0.289700 0.244446 F\n0.290945 0.488443 0.617996 F\n0.709055 0.511557 0.617996 F\n0.709055 0.988443 0.117996 F\n0.290945 0.011557 0.117996 F\n0.792558 0.486380 0.867565 F\n0.207442 0.513620 0.867565 F\n0.207442 0.986380 0.367565 F\n0.792558 0.013620 0.367565 F\n0.992518 0.278860 0.837956 F\n0.007482 0.721140 0.837956 F\n0.007482 0.778860 0.337956 F\n0.992518 0.221140 0.337956 F\n0.354838 0.767108 0.935638 F\n0.645162 0.232892 0.935638 F\n0.645162 0.267108 0.435638 F\n0.354838 0.732892 0.435638 F\n0.851662 0.721583 0.054159 F\n0.148338 0.278417 0.054159 F\n0.148338 0.221583 0.554159 F\n0.851662 0.778417 0.554159 F\n0.729724 0.783642 0.745156 F\n0.270276 0.216358 0.745156 F\n0.270276 0.283642 0.245156 F\n0.729724 0.716358 0.245156 F\n0.354216 0.010965 0.596389 F\n0.645784 0.989035 0.596389 F\n0.645784 0.510965 0.096389 F\n0.354216 0.489035 0.096389 F\n0.849556 0.008749 0.895601 F\n0.150444 0.991251 0.895601 F\n0.150444 0.508749 0.395601 F\n0.849556 0.491251 0.395601 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-Mn-N",
"density": 2.850352355729367,
"density_atomic": 0.09190154113547983,
"volume": 1131.645875738741,
"volume_molar": 6.5528180328578545,
"formula_full": "Mn8 Fe8 H32 N8 F48",
"formula_reduced": "MnFeH4NF6",
"formula_anonymous": "ABCD4E6",
"energy": -615.52544902,
"energy_per_atom": -5.918513932884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.06944902,
"band_gap": 2.147,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9995929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.959000Z",
"spacegroup": 30
},
{
"id": "mp-504945",
"created_at": "2022-09-04T14:44:28.748782Z",
"structure_string": "Mn2 Fe2 H8 O4 F10\n1.0\n5.951068 -0.000059 3.019087\n1.896358 6.326428 3.636118\n-0.083941 0.019093 7.538744\nMn Fe H O F\n2 2 8 4 10\ndirect\n0.999791 0.999910 0.999723 Mn\n0.500427 0.500281 0.500159 Mn\n0.500279 0.999761 0.500179 Fe\n0.499909 0.499679 0.000449 Fe\n0.291702 0.988953 0.193898 H\n0.976471 0.510896 0.305631 H\n0.708086 0.806057 0.010946 H\n0.023970 0.694069 0.489191 H\n0.708078 0.011027 0.805965 H\n0.023814 0.489139 0.694171 H\n0.291714 0.194013 0.988865 H\n0.976387 0.305852 0.510715 H\n0.233084 0.069664 0.069471 O\n0.874228 0.430358 0.430097 O\n0.766590 0.930477 0.930389 O\n0.126246 0.569724 0.569856 O\n0.429773 0.248148 0.248336 F\n0.570010 0.751724 0.751853 F\n0.424362 0.835231 0.414527 F\n0.174862 0.664598 0.086208 F\n0.575319 0.585574 0.164984 F\n0.825099 0.913757 0.335343 F\n0.575340 0.164983 0.585526 F\n0.825018 0.335411 0.913753 F\n0.424508 0.414510 0.835223 F\n0.174933 0.086204 0.664542 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-Mn-O",
"density": 2.8164880004019635,
"density_atomic": 0.09118759630105094,
"volume": 285.1264980618899,
"volume_molar": 6.604122714363723,
"formula_full": "Mn2 Fe2 H8 O4 F10",
"formula_reduced": "MnFeH4O2F5",
"formula_anonymous": "ABC2D4E5",
"energy": -155.69489298000002,
"energy_per_atom": -5.988265114615386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.47889298,
"band_gap": 1.6982,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.274000Z",
"spacegroup": 74
},
{
"id": "mp-744767",
"created_at": "2022-09-04T14:46:52.153490Z",
"structure_string": "Mn4 Fe4 H56 O28 F20\n1.0\n5.719968 7.017280 -1.187607\n-5.719968 7.017280 1.187607\n-0.355713 0.000000 13.482271\nMn Fe H O F\n4 4 56 28 20\ndirect\n0.999271 0.999271 0.750000 Mn\n0.000729 0.000729 0.250000 Mn\n0.494716 0.494716 0.750000 Mn\n0.505284 0.505284 0.250000 Mn\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.944015 0.734400 0.602299 H\n0.734400 0.944015 0.897701 H\n0.055985 0.265600 0.397701 H\n0.265600 0.055985 0.102299 H\n0.827660 0.795115 0.500607 H\n0.795115 0.827660 0.999393 H\n0.172340 0.204885 0.499393 H\n0.204885 0.172340 0.000607 H\n0.806653 0.074784 0.557972 H\n0.074784 0.806653 0.942028 H\n0.193347 0.925216 0.442028 H\n0.925216 0.193347 0.057972 H\n0.850257 0.229227 0.587241 H\n0.229227 0.850257 0.912759 H\n0.149743 0.770773 0.412759 H\n0.770773 0.149743 0.087241 H\n0.193513 0.755630 0.694443 H\n0.755630 0.193513 0.805557 H\n0.806487 0.244370 0.305557 H\n0.244370 0.806487 0.194443 H\n0.193641 0.900007 0.611482 H\n0.900007 0.193641 0.888518 H\n0.806359 0.099992 0.388518 H\n0.099992 0.806359 0.111482 H\n0.253246 0.134452 0.795623 H\n0.134452 0.253246 0.704377 H\n0.746753 0.865548 0.204377 H\n0.865548 0.746753 0.295623 H\n0.869601 0.744732 0.793771 H\n0.744732 0.869601 0.706229 H\n0.130399 0.255268 0.206229 H\n0.255268 0.130399 0.293771 H\n0.666421 0.470955 0.949283 H\n0.470955 0.666421 0.550717 H\n0.333579 0.529045 0.050717 H\n0.529045 0.333579 0.449283 H\n0.572403 0.339327 0.946888 H\n0.339327 0.572403 0.553112 H\n0.427597 0.660673 0.053112 H\n0.660673 0.427597 0.446888 H\n0.496169 0.193098 0.770138 H\n0.193098 0.496169 0.729862 H\n0.503831 0.806902 0.229862 H\n0.806902 0.503831 0.270138 H\n0.523794 0.238055 0.654397 H\n0.238055 0.523794 0.845603 H\n0.476206 0.761945 0.345603 H\n0.761945 0.476206 0.154397 H\n0.763902 0.525454 0.740351 H\n0.525454 0.763902 0.759649 H\n0.236098 0.474546 0.259649 H\n0.474546 0.236098 0.240351 H\n0.725487 0.519831 0.686584 H\n0.519831 0.725487 0.813416 H\n0.274513 0.480169 0.313416 H\n0.480169 0.274513 0.186584 H\n0.870924 0.118267 0.607032 O\n0.118267 0.870924 0.892968 O\n0.129076 0.881733 0.392968 O\n0.881733 0.129076 0.107033 O\n0.153215 0.153215 0.750000 O\n0.846785 0.846785 0.250000 O\n0.847749 0.847749 0.750000 O\n0.152251 0.152251 0.250000 O\n0.129464 0.849879 0.653546 O\n0.849879 0.129464 0.846454 O\n0.870536 0.150121 0.346454 O\n0.150121 0.870536 0.153546 O\n0.588592 0.432902 0.904966 O\n0.432902 0.588592 0.595034 O\n0.411408 0.567098 0.095034 O\n0.567098 0.411408 0.404966 O\n0.540217 0.263300 0.724853 O\n0.263300 0.540217 0.775147 O\n0.459783 0.736700 0.275147 O\n0.736700 0.459783 0.224853 O\n0.912787 0.327904 0.741240 O\n0.327904 0.912787 0.758760 O\n0.087213 0.672096 0.258760 O\n0.672096 0.087213 0.241240 O\n0.899582 0.703459 0.540453 O\n0.703459 0.899582 0.959547 O\n0.100418 0.296541 0.459547 O\n0.296541 0.100418 0.040453 O\n0.896825 0.574381 0.359491 F\n0.574381 0.896825 0.140509 F\n0.103175 0.425619 0.640509 F\n0.425619 0.103175 0.859491 F\n0.177113 0.580868 0.479482 F\n0.580868 0.177113 0.020518 F\n0.822887 0.419132 0.520518 F\n0.419132 0.822887 0.979482 F\n0.089266 0.414771 0.139022 F\n0.414771 0.089266 0.360978 F\n0.910734 0.585229 0.860978 F\n0.585229 0.910734 0.639022 F\n0.794662 0.503882 0.035302 F\n0.503882 0.794662 0.464698 F\n0.205339 0.496118 0.964698 F\n0.496118 0.205339 0.535302 F\n0.009474 0.284300 0.975064 F\n0.284300 0.009474 0.524936 F\n0.990526 0.715700 0.024936 F\n0.715700 0.990526 0.475064 F\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-Mn-O",
"density": 2.0479668991603015,
"density_atomic": 0.10405145098207405,
"volume": 1076.390563926834,
"volume_molar": 5.787656686342119,
"formula_full": "Mn4 Fe4 H56 O28 F20",
"formula_reduced": "MnFeH14O7F5",
"formula_anonymous": "ABC5D7E14",
"energy": -594.40449504,
"energy_per_atom": -5.307182991428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.23249504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0027735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.964000Z",
"spacegroup": 15
},
{
"id": "mp-764918",
"created_at": "2022-09-04T14:45:20.736009Z",
"structure_string": "Mn2 Fe3 Ni1 P6 O24\n1.0\n7.403831 -4.339332 0.000000\n7.403831 4.339332 0.000000\n4.860580 0.000000 7.072573\nMn Fe Ni P O\n2 3 1 6 24\ndirect\n0.000916 0.000916 0.000916 Mn\n0.500341 0.500341 0.500341 Mn\n0.854672 0.854672 0.854672 Fe\n0.646194 0.646194 0.646194 Fe\n0.354508 0.354508 0.354508 Fe\n0.143435 0.143435 0.143435 Ni\n0.954453 0.249913 0.545343 P\n0.545343 0.954453 0.249913 P\n0.249913 0.545343 0.954453 P\n0.750372 0.454195 0.045981 P\n0.454195 0.045981 0.750372 P\n0.045981 0.750372 0.454195 P\n0.891287 0.680775 0.496756 O\n0.680775 0.496756 0.891287 O\n0.940978 0.090297 0.743582 O\n0.496756 0.891287 0.680775 O\n0.987442 0.184951 0.392885 O\n0.756414 0.409653 0.564029 O\n0.743582 0.940978 0.090297 O\n0.564029 0.756414 0.409653 O\n0.819059 0.608874 0.004129 O\n0.409653 0.564029 0.756414 O\n0.908494 0.257239 0.058208 O\n0.608874 0.004129 0.819059 O\n0.392885 0.987442 0.184951 O\n0.090297 0.743582 0.940978 O\n0.590443 0.440788 0.242699 O\n0.184951 0.392885 0.987442 O\n0.440788 0.242699 0.590443 O\n0.257239 0.058208 0.908494 O\n0.242699 0.590443 0.440788 O\n0.004129 0.819059 0.608874 O\n0.504070 0.109831 0.316798 O\n0.058208 0.908494 0.257239 O\n0.316798 0.504070 0.109831 O\n0.109831 0.316798 0.504070 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Mn-Ni-O-P",
"density": 3.3102302629338434,
"density_atomic": 0.07921650732340886,
"volume": 454.45073528711134,
"volume_molar": 7.60212860106801,
"formula_full": "Mn2 Fe3 Ni1 P6 O24",
"formula_reduced": "Mn2Fe3Ni(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -282.14529341,
"energy_per_atom": -7.83736926138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.01229341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0376418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.772000Z",
"spacegroup": 146
}
]
}