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=total_magnetization&page=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12148",
"results": [
{
"id": "mp-759660",
"created_at": "2022-09-04T14:41:33.764154Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.091452 0.000000 0.000000\n0.000000 14.215687 0.000000\n0.000000 0.034511 14.259958\nFe O F\n18 18 18\ndirect\n0.000000 0.983148 0.005717 Fe\n0.000000 0.989447 0.670571 Fe\n0.000000 0.003806 0.330342 Fe\n0.500000 0.846522 0.835886 Fe\n0.500000 0.841363 0.509495 Fe\n0.500000 0.843111 0.180763 Fe\n0.000000 0.659412 0.007586 Fe\n0.000000 0.656321 0.665248 Fe\n0.000000 0.663629 0.324391 Fe\n0.500000 0.516116 0.496714 Fe\n0.500000 0.481792 0.832161 Fe\n0.500000 0.510625 0.169370 Fe\n0.000000 0.329611 0.994008 Fe\n0.000000 0.330753 0.676214 Fe\n0.000000 0.318978 0.336667 Fe\n0.500000 0.179527 0.835306 Fe\n0.500000 0.161629 0.485883 Fe\n0.500000 0.185862 0.162466 Fe\n0.500000 0.933506 0.729430 O\n0.500000 0.931320 0.069063 O\n0.000000 0.896302 0.897880 O\n0.000000 0.902070 0.562590 O\n0.000000 0.905799 0.239538 O\n0.500000 0.734456 0.267919 O\n0.500000 0.607450 0.396085 O\n0.500000 0.600729 0.060702 O\n0.000000 0.563078 0.565867 O\n0.000000 0.562050 0.230171 O\n0.000000 0.437619 0.762872 O\n0.500000 0.400571 0.938111 O\n0.500000 0.264496 0.725600 O\n0.500000 0.268290 0.401824 O\n0.500000 0.271357 0.061192 O\n0.000000 0.228723 0.896635 O\n0.000000 0.229926 0.232333 O\n0.000000 0.095589 0.430856 O\n0.500000 0.934567 0.398337 F\n0.000000 0.765171 0.766358 F\n0.000000 0.773695 0.440165 F\n0.000000 0.769410 0.099708 F\n0.500000 0.730840 0.932673 F\n0.500000 0.735359 0.602555 F\n0.500000 0.603439 0.744059 F\n0.000000 0.570012 0.894531 F\n0.000000 0.434970 0.432084 F\n0.000000 0.433753 0.105430 F\n0.500000 0.393750 0.594380 F\n0.500000 0.395996 0.270109 F\n0.000000 0.228165 0.562338 F\n0.000000 0.098520 0.765920 F\n0.000000 0.100717 0.101277 F\n0.500000 0.061637 0.934947 F\n0.500000 0.067550 0.602180 F\n0.500000 0.067465 0.265498 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3327489221544875,
"density_atomic": 0.08616782940479403,
"volume": 626.6839999685039,
"volume_molar": 6.988850481204012,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.1435927600001,
"energy_per_atom": -7.132288754814817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.85359276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.6897532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.937000Z",
"spacegroup": 6
},
{
"id": "mp-1178244",
"created_at": "2022-09-04T14:47:20.498399Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.215547 -0.008685 0.000000\n-0.008641 14.218035 0.000000\n0.000000 0.000000 3.095632\nFe O F\n18 18 18\ndirect\n0.013413 0.997996 0.000000 Fe\n0.003706 0.340532 0.000000 Fe\n0.004828 0.657658 0.000000 Fe\n0.146749 0.171516 0.500000 Fe\n0.153799 0.498130 0.500000 Fe\n0.148095 0.825233 0.500000 Fe\n0.332235 0.000448 0.000000 Fe\n0.346048 0.329907 0.000000 Fe\n0.346257 0.665311 0.000000 Fe\n0.487867 0.497544 0.500000 Fe\n0.505269 0.182242 0.500000 Fe\n0.499668 0.818455 0.500000 Fe\n0.679134 0.997197 0.000000 Fe\n0.672650 0.324311 0.000000 Fe\n0.667109 0.676937 0.000000 Fe\n0.820375 0.164697 0.500000 Fe\n0.850851 0.501803 0.500000 Fe\n0.821228 0.830202 0.500000 Fe\n0.061800 0.272168 0.500000 O\n0.066742 0.602215 0.500000 O\n0.066662 0.934966 0.500000 O\n0.101553 0.102426 0.000000 O\n0.104858 0.434732 0.000000 O\n0.098577 0.765520 0.000000 O\n0.394476 0.262567 0.500000 O\n0.400459 0.603938 0.500000 O\n0.436198 0.433493 0.000000 O\n0.430680 0.774333 0.000000 O\n0.566674 0.233847 0.000000 O\n0.602541 0.730519 0.500000 O\n0.735833 0.273390 0.500000 O\n0.729983 0.933530 0.500000 O\n0.765646 0.102182 0.000000 O\n0.772086 0.764771 0.000000 O\n0.897159 0.569730 0.000000 O\n0.933992 0.395993 0.500000 O\n0.230371 0.233788 0.000000 F\n0.234780 0.566644 0.000000 F\n0.234825 0.897619 0.000000 F\n0.268761 0.069108 0.500000 F\n0.266427 0.733092 0.500000 F\n0.269635 0.398882 0.500000 F\n0.401920 0.937379 0.500000 F\n0.436226 0.098026 0.000000 F\n0.568011 0.562451 0.000000 F\n0.561995 0.901962 0.000000 F\n0.596186 0.063400 0.500000 F\n0.604243 0.402640 0.500000 F\n0.728051 0.597639 0.500000 F\n0.765267 0.439449 0.000000 F\n0.898987 0.225325 0.000000 F\n0.898758 0.900909 0.000000 F\n0.934323 0.063736 0.500000 F\n0.936035 0.737511 0.500000 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.339701007923572,
"density_atomic": 0.0863060894681674,
"volume": 625.6800688428483,
"volume_molar": 6.977654528329857,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.72560807,
"energy_per_atom": -7.143066816111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.43560807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.8110028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.663000Z",
"spacegroup": 6
},
{
"id": "mp-759164",
"created_at": "2022-09-04T14:43:50.111441Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.167039 -0.062299 0.000000\n-0.062947 14.147059 0.000000\n0.000000 0.000000 3.090711\nFe O F\n18 18 18\ndirect\n0.013500 0.997251 0.000000 Fe\n0.005665 0.336703 0.000000 Fe\n0.010149 0.661719 0.000000 Fe\n0.172443 0.146912 0.500000 Fe\n0.155941 0.497115 0.500000 Fe\n0.176808 0.852745 0.500000 Fe\n0.335498 0.999956 0.000000 Fe\n0.346549 0.329246 0.000000 Fe\n0.346563 0.664771 0.000000 Fe\n0.487435 0.497179 0.500000 Fe\n0.482764 0.157922 0.500000 Fe\n0.482366 0.837406 0.500000 Fe\n0.679134 0.996937 0.000000 Fe\n0.677026 0.327318 0.000000 Fe\n0.676379 0.666241 0.000000 Fe\n0.820389 0.163270 0.500000 Fe\n0.814712 0.498206 0.500000 Fe\n0.821078 0.830985 0.500000 Fe\n0.065737 0.603573 0.500000 O\n0.064442 0.933864 0.500000 O\n0.104602 0.101291 0.000000 O\n0.101122 0.433162 0.000000 O\n0.239588 0.904768 0.000000 O\n0.274507 0.060441 0.500000 O\n0.397675 0.267108 0.500000 O\n0.398872 0.602274 0.500000 O\n0.395165 0.939961 0.500000 O\n0.430080 0.095817 0.000000 O\n0.434641 0.435219 0.000000 O\n0.431130 0.773254 0.000000 O\n0.732499 0.268332 0.500000 O\n0.729788 0.603418 0.500000 O\n0.731600 0.935558 0.500000 O\n0.768132 0.102737 0.000000 O\n0.766406 0.434552 0.000000 O\n0.768376 0.768824 0.000000 O\n0.067022 0.264503 0.500000 F\n0.105084 0.772481 0.000000 F\n0.232012 0.234102 0.000000 F\n0.233436 0.565697 0.000000 F\n0.263415 0.731166 0.500000 F\n0.267851 0.400153 0.500000 F\n0.563438 0.230345 0.000000 F\n0.566385 0.567265 0.000000 F\n0.564749 0.902896 0.000000 F\n0.599351 0.067316 0.500000 F\n0.599498 0.399669 0.500000 F\n0.598811 0.734758 0.500000 F\n0.903363 0.234804 0.000000 F\n0.898036 0.565852 0.000000 F\n0.898917 0.900968 0.000000 F\n0.933218 0.067454 0.500000 F\n0.930977 0.400396 0.500000 F\n0.935676 0.734142 0.500000 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.38345926720555,
"density_atomic": 0.08717633473014887,
"volume": 619.4341637229302,
"volume_molar": 6.907999491652539,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.03046442,
"energy_per_atom": -7.130193785555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.74046442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.8481143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.529000Z",
"spacegroup": 6
},
{
"id": "mp-1213259",
"created_at": "2022-09-04T14:47:30.499329Z",
"structure_string": "Mn32 Sn20\n1.0\n5.456400 0.000000 0.000000\n0.000000 7.510068 0.000000\n0.000000 0.000000 21.532130\nMn Sn\n32 20\ndirect\n0.250000 0.838927 0.698910 Mn\n0.750000 0.161073 0.301090 Mn\n0.750000 0.661073 0.198910 Mn\n0.250000 0.338927 0.801090 Mn\n0.006448 0.512409 0.703551 Mn\n0.993552 0.487591 0.296449 Mn\n0.993552 0.987591 0.203551 Mn\n0.506448 0.487591 0.296449 Mn\n0.006448 0.012409 0.796449 Mn\n0.493552 0.512409 0.703551 Mn\n0.493552 0.012409 0.796449 Mn\n0.506448 0.987591 0.203551 Mn\n0.250000 0.840356 0.102733 Mn\n0.750000 0.159644 0.897267 Mn\n0.750000 0.659644 0.602733 Mn\n0.250000 0.340356 0.397267 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.334964 0.002689 Mn\n0.750000 0.665036 0.997311 Mn\n0.750000 0.165036 0.502689 Mn\n0.250000 0.834964 0.497311 Mn\n0.999764 0.979130 0.597757 Mn\n0.000236 0.020870 0.402243 Mn\n0.000236 0.520870 0.097757 Mn\n0.499764 0.020870 0.402243 Mn\n0.999764 0.479130 0.902243 Mn\n0.500236 0.979130 0.597757 Mn\n0.500236 0.479130 0.902243 Mn\n0.499764 0.520870 0.097757 Mn\n0.250000 0.686025 0.989509 Sn\n0.750000 0.313975 0.010491 Sn\n0.750000 0.813975 0.489509 Sn\n0.250000 0.186025 0.510491 Sn\n0.250000 0.653920 0.206638 Sn\n0.750000 0.346080 0.793362 Sn\n0.750000 0.846080 0.706638 Sn\n0.250000 0.153920 0.293362 Sn\n0.250000 0.690092 0.385867 Sn\n0.750000 0.309908 0.614133 Sn\n0.750000 0.809908 0.885867 Sn\n0.250000 0.190092 0.114133 Sn\n0.250000 0.686973 0.810716 Sn\n0.750000 0.313027 0.189284 Sn\n0.750000 0.813027 0.310716 Sn\n0.250000 0.186973 0.689284 Sn\n0.250000 0.631167 0.599486 Sn\n0.750000 0.368833 0.400514 Sn\n0.750000 0.868833 0.099486 Sn\n0.250000 0.131167 0.900514 Sn\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn",
"density": 7.776697410322621,
"density_atomic": 0.05893404913348115,
"volume": 882.342224309481,
"volume_molar": 10.218440525544594,
"formula_full": "Mn32 Sn20",
"formula_reduced": "Mn8Sn5",
"formula_anonymous": "A5B8",
"energy": -368.69116622,
"energy_per_atom": -7.090214735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.69116622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.9070126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.248000Z",
"spacegroup": 62
},
{
"id": "mp-759490",
"created_at": "2022-09-04T14:47:11.633626Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.108769 0.000000 0.000000\n0.000000 14.323136 0.000000\n0.000000 0.034930 14.415124\nFe O F\n18 18 18\ndirect\n0.000000 0.985825 0.998469 Fe\n0.000000 0.986729 0.331771 Fe\n0.000000 0.996728 0.671244 Fe\n0.500000 0.846523 0.164945 Fe\n0.500000 0.834474 0.485371 Fe\n0.500000 0.847334 0.830328 Fe\n0.000000 0.653345 0.998553 Fe\n0.000000 0.666506 0.345480 Fe\n0.000000 0.652998 0.665117 Fe\n0.500000 0.513224 0.497808 Fe\n0.500000 0.499341 0.152239 Fe\n0.500000 0.513754 0.831692 Fe\n0.000000 0.328460 0.006730 Fe\n0.000000 0.319631 0.331497 Fe\n0.000000 0.319789 0.665548 Fe\n0.500000 0.179669 0.164805 Fe\n0.500000 0.179993 0.497772 Fe\n0.500000 0.184159 0.836956 Fe\n0.500000 0.933998 0.270277 O\n0.500000 0.935726 0.935040 O\n0.000000 0.897860 0.102780 O\n0.000000 0.900412 0.438100 O\n0.000000 0.896476 0.767961 O\n0.500000 0.730463 0.397383 O\n0.500000 0.602631 0.600812 O\n0.500000 0.601747 0.936559 O\n0.000000 0.563995 0.103763 O\n0.000000 0.560992 0.432491 O\n0.000000 0.565157 0.768256 O\n0.500000 0.396553 0.062415 O\n0.500000 0.268837 0.269023 O\n0.500000 0.266389 0.603794 O\n0.500000 0.272865 0.938843 O\n0.000000 0.228337 0.102479 O\n0.000000 0.231020 0.436135 O\n0.000000 0.234101 0.772905 O\n0.500000 0.933061 0.599256 F\n0.000000 0.764935 0.228962 F\n0.000000 0.770913 0.567599 F\n0.000000 0.767895 0.899107 F\n0.500000 0.731541 0.065243 F\n0.500000 0.730986 0.732149 F\n0.500000 0.600594 0.267699 F\n0.000000 0.436256 0.234062 F\n0.000000 0.434053 0.566086 F\n0.000000 0.436550 0.894064 F\n0.500000 0.396904 0.399771 F\n0.500000 0.397930 0.730746 F\n0.000000 0.100250 0.233720 F\n0.000000 0.098984 0.565471 F\n0.000000 0.103590 0.900355 F\n0.500000 0.063773 0.065339 F\n0.500000 0.065650 0.399588 F\n0.500000 0.070096 0.735442 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.230261150273162,
"density_atomic": 0.08412959709495685,
"volume": 641.8668561915297,
"volume_molar": 7.158171402155683,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.69099859,
"energy_per_atom": -7.142425899814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.40099859,
"band_gap": 1.1788,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.9236225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.713000Z",
"spacegroup": 6
},
{
"id": "mp-1216256",
"created_at": "2022-09-04T14:40:53.145581Z",
"structure_string": "Yb6 Mn25 Cl12 O40\n1.0\n9.706740 0.000000 0.000000\n0.000000 9.706740 0.000000\n0.000000 0.000000 13.708942\nYb Mn Cl O\n6 25 12 40\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.749702 Yb\n0.000000 0.500000 0.250298 Yb\n0.500000 0.000000 0.250298 Yb\n0.000000 0.500000 0.749702 Yb\n0.348964 0.000000 0.000000 Mn\n0.851079 0.500000 0.500000 Mn\n0.177749 0.822251 0.827556 Mn\n0.672495 0.327505 0.322750 Mn\n0.177749 0.177749 0.827556 Mn\n0.672495 0.672495 0.322750 Mn\n0.500000 0.148921 0.500000 Mn\n0.000000 0.651036 0.000000 Mn\n0.672495 0.327505 0.677250 Mn\n0.177749 0.822251 0.172444 Mn\n0.327505 0.327505 0.677250 Mn\n0.822251 0.822251 0.172444 Mn\n0.500000 0.851079 0.500000 Mn\n0.000000 0.348964 0.000000 Mn\n0.327505 0.672495 0.677250 Mn\n0.822251 0.177749 0.172444 Mn\n0.672495 0.672495 0.677250 Mn\n0.177749 0.177749 0.172444 Mn\n0.651036 0.000000 0.000000 Mn\n0.148921 0.500000 0.500000 Mn\n0.327505 0.672495 0.322750 Mn\n0.822251 0.177749 0.827556 Mn\n0.327505 0.327505 0.322750 Mn\n0.822251 0.822251 0.827556 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.694809 Cl\n0.500000 0.500000 0.218095 Cl\n0.801852 0.801852 0.500000 Cl\n0.281274 0.281274 0.000000 Cl\n0.801852 0.198148 0.500000 Cl\n0.281274 0.718726 0.000000 Cl\n0.000000 0.000000 0.305191 Cl\n0.500000 0.500000 0.781905 Cl\n0.198148 0.198148 0.500000 Cl\n0.718726 0.718726 0.000000 Cl\n0.198148 0.801852 0.500000 Cl\n0.718726 0.281274 0.000000 Cl\n0.500000 0.000000 0.912600 O\n0.000000 0.500000 0.412249 O\n0.339006 0.836059 0.751044 O\n0.836059 0.339006 0.248956 O\n0.339006 0.163941 0.751044 O\n0.836059 0.660994 0.248956 O\n0.500000 0.000000 0.587751 O\n0.000000 0.500000 0.087400 O\n0.660994 0.163941 0.751044 O\n0.163941 0.660994 0.248956 O\n0.660994 0.836059 0.751044 O\n0.163941 0.339006 0.248956 O\n0.500000 0.000000 0.087400 O\n0.000000 0.500000 0.587751 O\n0.660994 0.163941 0.248956 O\n0.163941 0.660994 0.751044 O\n0.660994 0.836059 0.248956 O\n0.163941 0.339006 0.751044 O\n0.500000 0.000000 0.412249 O\n0.000000 0.500000 0.912600 O\n0.339006 0.836059 0.248956 O\n0.836059 0.339006 0.751044 O\n0.339006 0.163941 0.248956 O\n0.836059 0.660994 0.751044 O\n0.203105 0.000000 0.896467 O\n0.704987 0.500000 0.399178 O\n0.500000 0.295013 0.600822 O\n0.000000 0.796895 0.103533 O\n0.500000 0.704987 0.600822 O\n0.000000 0.203105 0.103533 O\n0.796895 0.000000 0.896467 O\n0.295013 0.500000 0.399178 O\n0.796895 0.000000 0.103533 O\n0.295013 0.500000 0.600822 O\n0.500000 0.704987 0.399178 O\n0.000000 0.203105 0.896467 O\n0.500000 0.295013 0.399178 O\n0.000000 0.796895 0.896467 O\n0.203105 0.000000 0.103533 O\n0.704987 0.500000 0.600822 O\n",
"nsites": 83,
"nelements": 4,
"elements": [
"Yb",
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Yb",
"density": 4.4700865887529275,
"density_atomic": 0.06425802296161051,
"volume": 1291.6675019644856,
"volume_molar": 9.371811460177963,
"formula_full": "Yb6 Mn25 Cl12 O40",
"formula_reduced": "Yb6Mn25(Cl3O10)4",
"formula_anonymous": "A6B12C25D40",
"energy": -629.3842525,
"energy_per_atom": -7.582942801204819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.8362525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.0315816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.237000Z",
"spacegroup": 123
},
{
"id": "mp-759595",
"created_at": "2022-09-04T14:46:00.231138Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.114837 0.000000 0.000000\n0.000000 14.343134 0.000000\n0.000000 0.026351 14.389385\nFe O F\n18 18 18\ndirect\n0.000000 0.995928 0.987745 Fe\n0.000000 0.995225 0.335854 Fe\n0.000000 0.985955 0.664274 Fe\n0.500000 0.815286 0.163908 Fe\n0.500000 0.847322 0.496499 Fe\n0.500000 0.846406 0.832173 Fe\n0.000000 0.660980 0.003875 Fe\n0.000000 0.663812 0.320260 Fe\n0.000000 0.653974 0.664407 Fe\n0.500000 0.498425 0.513670 Fe\n0.500000 0.513994 0.163892 Fe\n0.500000 0.516695 0.835530 Fe\n0.000000 0.320559 0.997199 Fe\n0.000000 0.320496 0.329759 Fe\n0.000000 0.332233 0.656748 Fe\n0.500000 0.180353 0.163792 Fe\n0.500000 0.183363 0.500442 Fe\n0.500000 0.164279 0.847768 Fe\n0.500000 0.935310 0.601672 O\n0.500000 0.931755 0.939371 O\n0.000000 0.896276 0.432739 O\n0.000000 0.899511 0.770219 O\n0.000000 0.769601 0.231169 O\n0.500000 0.727732 0.060476 O\n0.500000 0.600375 0.271004 O\n0.500000 0.604619 0.600756 O\n0.500000 0.604988 0.937083 O\n0.000000 0.562411 0.102143 O\n0.000000 0.566498 0.771721 O\n0.000000 0.435778 0.565909 O\n0.500000 0.267472 0.268734 O\n0.500000 0.268334 0.607750 O\n0.500000 0.271445 0.933137 O\n0.000000 0.230544 0.101047 O\n0.000000 0.233769 0.436708 O\n0.000000 0.101139 0.899405 O\n0.500000 0.936620 0.260936 F\n0.000000 0.898086 0.102839 F\n0.000000 0.769427 0.566194 F\n0.000000 0.768179 0.894447 F\n0.500000 0.732483 0.731433 F\n0.500000 0.728765 0.402018 F\n0.000000 0.564863 0.435722 F\n0.000000 0.433333 0.231429 F\n0.000000 0.437770 0.902139 F\n0.500000 0.397309 0.065519 F\n0.500000 0.401683 0.395498 F\n0.500000 0.397895 0.737467 F\n0.000000 0.231730 0.769973 F\n0.000000 0.099430 0.233168 F\n0.000000 0.101698 0.564122 F\n0.500000 0.062226 0.069739 F\n0.500000 0.067290 0.399304 F\n0.500000 0.068368 0.729212 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.223675226055674,
"density_atomic": 0.08399861909354447,
"volume": 642.867711192529,
"volume_molar": 7.1693330497415495,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.73114555,
"energy_per_atom": -7.143169362037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.44114555,
"band_gap": 0.8833000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.0488321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.820000Z",
"spacegroup": 6
},
{
"id": "mp-759531",
"created_at": "2022-09-04T14:40:31.929684Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.099569 0.000000 0.000000\n0.000000 14.202177 0.000000\n0.000000 0.001802 14.216515\nFe O F\n18 18 18\ndirect\n0.000000 0.006728 0.016304 Fe\n0.000000 0.991164 0.328049 Fe\n0.000000 0.984213 0.658401 Fe\n0.500000 0.847515 0.163575 Fe\n0.500000 0.841425 0.486421 Fe\n0.500000 0.845438 0.828585 Fe\n0.000000 0.651964 0.999739 Fe\n0.000000 0.666218 0.342070 Fe\n0.000000 0.661087 0.667915 Fe\n0.500000 0.500344 0.484178 Fe\n0.500000 0.518499 0.172322 Fe\n0.500000 0.513734 0.829276 Fe\n0.000000 0.323171 0.995362 Fe\n0.000000 0.333698 0.344713 Fe\n0.000000 0.319968 0.663580 Fe\n0.500000 0.150735 0.176500 Fe\n0.500000 0.178149 0.496176 Fe\n0.500000 0.176910 0.829432 Fe\n0.500000 0.934931 0.266781 O\n0.500000 0.929342 0.600645 O\n0.000000 0.897443 0.095776 O\n0.000000 0.901013 0.433809 O\n0.000000 0.899825 0.771319 O\n0.500000 0.733839 0.397833 O\n0.500000 0.605096 0.274250 O\n0.500000 0.601973 0.933511 O\n0.000000 0.564740 0.103800 O\n0.000000 0.565314 0.439943 O\n0.000000 0.564160 0.764922 O\n0.500000 0.395496 0.397339 O\n0.500000 0.268193 0.601002 O\n0.500000 0.264744 0.938580 O\n0.000000 0.227409 0.431094 O\n0.000000 0.231852 0.769770 O\n0.000000 0.102897 0.239618 O\n0.500000 0.072153 0.063230 O\n0.500000 0.937959 0.935108 F\n0.000000 0.768268 0.223698 F\n0.000000 0.762264 0.569776 F\n0.000000 0.772292 0.899788 F\n0.500000 0.731452 0.061906 F\n0.500000 0.733012 0.735684 F\n0.500000 0.597370 0.600440 F\n0.000000 0.432557 0.229927 F\n0.000000 0.435373 0.570556 F\n0.000000 0.433698 0.899212 F\n0.500000 0.395268 0.064323 F\n0.500000 0.397627 0.735641 F\n0.500000 0.271722 0.262906 F\n0.000000 0.234600 0.107238 F\n0.000000 0.101178 0.567614 F\n0.000000 0.096446 0.894293 F\n0.500000 0.063378 0.405442 F\n0.500000 0.064158 0.730631 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.338731275810305,
"density_atomic": 0.08628680385692945,
"volume": 625.8199120405062,
"volume_molar": 6.979214075405087,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.52708881,
"energy_per_atom": -7.139390533518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.23708881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.0704877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.868000Z",
"spacegroup": 6
},
{
"id": "mp-765085",
"created_at": "2022-09-04T14:41:33.604742Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.372819 -0.040002 0.000000\n-0.039827 14.432892 0.000000\n0.000000 0.000000 3.129468\nFe O F\n18 18 18\ndirect\n0.013735 0.000048 0.000000 Fe\n0.999348 0.336109 0.000000 Fe\n0.014288 0.662918 0.000000 Fe\n0.145719 0.172992 0.500000 Fe\n0.149843 0.493835 0.500000 Fe\n0.152892 0.831390 0.500000 Fe\n0.336779 0.005464 0.000000 Fe\n0.345830 0.331527 0.000000 Fe\n0.344403 0.661311 0.000000 Fe\n0.487333 0.496692 0.500000 Fe\n0.483930 0.165716 0.500000 Fe\n0.496615 0.815800 0.500000 Fe\n0.677073 0.995060 0.000000 Fe\n0.682800 0.332247 0.000000 Fe\n0.666351 0.677580 0.000000 Fe\n0.840086 0.187317 0.500000 Fe\n0.835729 0.483820 0.500000 Fe\n0.822086 0.829856 0.500000 Fe\n0.062000 0.274197 0.500000 O\n0.064398 0.601480 0.500000 O\n0.066962 0.937548 0.500000 O\n0.098128 0.107374 0.000000 O\n0.101417 0.433922 0.000000 O\n0.102510 0.769393 0.000000 O\n0.397683 0.267655 0.500000 O\n0.398814 0.601681 0.500000 O\n0.436588 0.100301 0.000000 O\n0.434558 0.435553 0.000000 O\n0.432538 0.768977 0.000000 O\n0.602707 0.730302 0.500000 O\n0.730807 0.267319 0.500000 O\n0.731804 0.936874 0.500000 O\n0.769488 0.435038 0.000000 O\n0.771280 0.767142 0.000000 O\n0.900672 0.233500 0.000000 O\n0.936749 0.398777 0.500000 O\n0.230040 0.235425 0.000000 F\n0.231661 0.564478 0.000000 F\n0.235685 0.899767 0.000000 F\n0.265015 0.067105 0.500000 F\n0.267585 0.731164 0.500000 F\n0.268637 0.397500 0.500000 F\n0.399164 0.932497 0.500000 F\n0.563958 0.230753 0.000000 F\n0.568097 0.562387 0.000000 F\n0.562882 0.901293 0.000000 F\n0.605510 0.066325 0.500000 F\n0.600829 0.398283 0.500000 F\n0.731801 0.601360 0.500000 F\n0.769606 0.102275 0.000000 F\n0.897794 0.567794 0.000000 F\n0.898874 0.898819 0.000000 F\n0.932742 0.062385 0.500000 F\n0.936180 0.733676 0.500000 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.182631767905088,
"density_atomic": 0.08318236461777302,
"volume": 649.1760633174183,
"volume_molar": 7.239684502444751,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.26986274,
"energy_per_atom": -7.134627087777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.97986274,
"band_gap": 0.8880999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.0950436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.740000Z",
"spacegroup": 6
},
{
"id": "mp-1178238",
"created_at": "2022-09-04T14:44:50.495398Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.092407 0.000000 0.000000\n0.000000 14.190431 0.000000\n0.000000 0.023300 14.226524\nFe O F\n18 18 18\ndirect\n0.000000 0.004122 0.984474 Fe\n0.000000 0.988285 0.667851 Fe\n0.000000 0.990573 0.346587 Fe\n0.500000 0.847404 0.834942 Fe\n0.500000 0.839556 0.509774 Fe\n0.500000 0.849106 0.175963 Fe\n0.000000 0.658583 0.006455 Fe\n0.000000 0.665064 0.658714 Fe\n0.000000 0.660244 0.330760 Fe\n0.500000 0.499207 0.515186 Fe\n0.500000 0.499998 0.813239 Fe\n0.500000 0.510549 0.169897 Fe\n0.000000 0.321272 0.000466 Fe\n0.000000 0.342319 0.663639 Fe\n0.000000 0.319986 0.337146 Fe\n0.500000 0.171006 0.843634 Fe\n0.500000 0.162272 0.486190 Fe\n0.500000 0.178035 0.170065 Fe\n0.500000 0.937646 0.733341 O\n0.500000 0.926486 0.398283 O\n0.000000 0.894093 0.904383 O\n0.000000 0.901013 0.564747 O\n0.000000 0.901609 0.231169 O\n0.500000 0.732555 0.601383 O\n0.500000 0.605771 0.729360 O\n0.500000 0.601618 0.064562 O\n0.000000 0.563359 0.561598 O\n0.000000 0.565952 0.232966 O\n0.000000 0.430740 0.769321 O\n0.500000 0.392156 0.599168 O\n0.500000 0.272674 0.403227 O\n0.500000 0.267310 0.063668 O\n0.000000 0.236479 0.893046 O\n0.000000 0.231856 0.232329 O\n0.000000 0.100215 0.433764 O\n0.500000 0.066367 0.932817 O\n0.500000 0.935636 0.064488 F\n0.000000 0.769939 0.774017 F\n0.000000 0.760557 0.429487 F\n0.000000 0.771114 0.100661 F\n0.500000 0.727815 0.936146 F\n0.500000 0.732345 0.264649 F\n0.500000 0.598463 0.398857 F\n0.000000 0.566558 0.897632 F\n0.000000 0.438370 0.428258 F\n0.000000 0.436011 0.102233 F\n0.500000 0.404562 0.939052 F\n0.500000 0.399260 0.265868 F\n0.500000 0.262884 0.727818 F\n0.000000 0.226883 0.568723 F\n0.000000 0.104544 0.765235 F\n0.000000 0.096861 0.102720 F\n0.500000 0.069000 0.604467 F\n0.500000 0.063722 0.265577 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.349317324943306,
"density_atomic": 0.08649733460591862,
"volume": 624.2966936036088,
"volume_molar": 6.962226972006525,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.53199662,
"energy_per_atom": -7.139481418888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.24199662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.1896995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.485000Z",
"spacegroup": 6
},
{
"id": "mp-758664",
"created_at": "2022-09-04T14:42:20.667311Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.130471 -0.023095 0.000000\n-0.023572 14.234787 0.000000\n0.000000 0.000000 3.105292\nFe O F\n18 18 18\ndirect\n0.017043 0.990686 0.000000 Fe\n0.005525 0.323565 0.000000 Fe\n0.001146 0.675810 0.000000 Fe\n0.153418 0.161999 0.500000 Fe\n0.175848 0.511513 0.500000 Fe\n0.164668 0.823698 0.500000 Fe\n0.348581 0.997302 0.000000 Fe\n0.344405 0.336334 0.000000 Fe\n0.329554 0.671623 0.000000 Fe\n0.480824 0.507031 0.500000 Fe\n0.504318 0.146631 0.500000 Fe\n0.507575 0.851076 0.500000 Fe\n0.665859 0.999597 0.000000 Fe\n0.678960 0.330026 0.000000 Fe\n0.680208 0.666199 0.000000 Fe\n0.814061 0.155792 0.500000 Fe\n0.817341 0.498699 0.500000 Fe\n0.812866 0.839052 0.500000 Fe\n0.067407 0.271869 0.500000 O\n0.068465 0.929139 0.500000 O\n0.101747 0.102430 0.000000 O\n0.101410 0.764674 0.000000 O\n0.228958 0.563309 0.000000 O\n0.267101 0.733892 0.500000 O\n0.396083 0.605729 0.500000 O\n0.396989 0.934223 0.500000 O\n0.435413 0.102348 0.000000 O\n0.430011 0.435097 0.000000 O\n0.568345 0.900064 0.000000 O\n0.604593 0.063464 0.500000 O\n0.730987 0.267411 0.500000 O\n0.733391 0.602446 0.500000 O\n0.729720 0.938285 0.500000 O\n0.767394 0.097885 0.000000 O\n0.770668 0.435101 0.000000 O\n0.765731 0.771392 0.000000 O\n0.059691 0.596736 0.500000 F\n0.099371 0.437280 0.000000 F\n0.237403 0.233639 0.000000 F\n0.232235 0.901682 0.000000 F\n0.267158 0.068240 0.500000 F\n0.262369 0.392156 0.500000 F\n0.400368 0.266141 0.500000 F\n0.440688 0.771929 0.000000 F\n0.563663 0.235313 0.000000 F\n0.564311 0.566441 0.000000 F\n0.600430 0.400725 0.500000 F\n0.599668 0.729057 0.500000 F\n0.899144 0.231382 0.000000 F\n0.902724 0.567321 0.000000 F\n0.899143 0.899819 0.000000 F\n0.936410 0.062682 0.500000 F\n0.937811 0.399806 0.500000 F\n0.930801 0.734258 0.500000 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3471362221699765,
"density_atomic": 0.08645395778093676,
"volume": 624.6099240109871,
"volume_molar": 6.96572015275383,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -384.41444344,
"energy_per_atom": -7.11878598962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.12444344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.2412415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.154000Z",
"spacegroup": 6
},
{
"id": "mp-759778",
"created_at": "2022-09-04T14:40:33.121123Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.088596 0.000000 0.000000\n0.000000 14.133181 0.000000\n0.000000 0.024703 14.135520\nFe O F\n18 18 18\ndirect\n0.000000 0.013995 0.993550 Fe\n0.000000 0.987838 0.670618 Fe\n0.000000 0.985867 0.340957 Fe\n0.500000 0.832364 0.821345 Fe\n0.500000 0.840194 0.511489 Fe\n0.500000 0.845088 0.172228 Fe\n0.000000 0.653855 0.999647 Fe\n0.000000 0.675511 0.667655 Fe\n0.000000 0.660576 0.331780 Fe\n0.500000 0.485225 0.499769 Fe\n0.500000 0.516763 0.828401 Fe\n0.500000 0.512810 0.169187 Fe\n0.000000 0.321185 0.001144 Fe\n0.000000 0.333936 0.655520 Fe\n0.000000 0.329440 0.345156 Fe\n0.500000 0.169853 0.842918 Fe\n0.500000 0.176858 0.503293 Fe\n0.500000 0.162673 0.154580 Fe\n0.500000 0.939758 0.736826 O\n0.500000 0.929836 0.399711 O\n0.000000 0.900826 0.565790 O\n0.000000 0.900830 0.229482 O\n0.000000 0.769285 0.771459 O\n0.500000 0.731163 0.597740 O\n0.500000 0.602194 0.723717 O\n0.500000 0.604739 0.067321 O\n0.000000 0.566258 0.896166 O\n0.000000 0.564036 0.236783 O\n0.000000 0.437734 0.429647 O\n0.500000 0.400061 0.605786 O\n0.500000 0.264052 0.395778 O\n0.500000 0.269817 0.067610 O\n0.000000 0.234131 0.895155 O\n0.000000 0.228177 0.568066 O\n0.000000 0.095842 0.103867 O\n0.500000 0.062763 0.929037 O\n0.500000 0.930510 0.059639 F\n0.000000 0.897112 0.904332 F\n0.000000 0.764462 0.427831 F\n0.000000 0.771834 0.103245 F\n0.500000 0.736831 0.940242 F\n0.500000 0.732395 0.265559 F\n0.500000 0.604350 0.405202 F\n0.000000 0.564030 0.558540 F\n0.000000 0.428497 0.772279 F\n0.000000 0.436914 0.101487 F\n0.500000 0.399814 0.936904 F\n0.500000 0.394417 0.261480 F\n0.500000 0.266880 0.731806 F\n0.000000 0.230382 0.231693 F\n0.000000 0.105927 0.761684 F\n0.000000 0.098060 0.436208 F\n0.500000 0.064672 0.600504 F\n0.500000 0.067382 0.272184 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.400472534505764,
"density_atomic": 0.08751468720352827,
"volume": 617.0392847821653,
"volume_molar": 6.881291532236898,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.68568554,
"energy_per_atom": -7.14232751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.39568554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.2432278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.720000Z",
"spacegroup": 6
}
]
}