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=is_magnetic&page=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12153",
"results": [
{
"id": "mp-1213753",
"created_at": "2022-09-04T14:40:16.531341Z",
"structure_string": "Co2 P4 O8\n1.0\n5.415801 0.000000 0.000000\n0.000000 6.571632 0.000000\n0.000000 0.000000 7.608374\nCo P O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.750000 0.628747 P\n0.000000 0.250000 0.371253 P\n0.500000 0.750000 0.151254 P\n0.500000 0.250000 0.848746 P\n0.000000 0.055581 0.259544 O\n0.000000 0.944419 0.740456 O\n0.000000 0.444419 0.259544 O\n0.000000 0.555581 0.740456 O\n0.267438 0.750000 0.034928 O\n0.732562 0.250000 0.965072 O\n0.732562 0.750000 0.034928 O\n0.267438 0.250000 0.965072 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.2674477606183223,
"density_atomic": 0.05170115544795933,
"volume": 270.7869849077539,
"volume_molar": 11.647980993503497,
"formula_full": "Co2 P4 O8",
"formula_reduced": "Co(PO2)2",
"formula_anonymous": "AB2C4",
"energy": -98.13670707,
"energy_per_atom": -7.009764790714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.36470707,
"band_gap": 1.6574,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.000595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.264000Z",
"spacegroup": 51
},
{
"id": "mp-1216862",
"created_at": "2022-09-04T14:40:16.533249Z",
"structure_string": "U2 Si3 Au1\n1.0\n0.000000 0.000000 -3.878910\n-2.079299 -3.601645 0.000000\n-6.241357 3.603635 0.000000\nU Si Au\n2 3 1\ndirect\n0.000000 0.000054 0.982040 U\n0.000000 0.499951 0.520915 U\n0.500000 0.499985 0.833368 Si\n0.500000 0.499957 0.154586 Si\n0.500000 0.999945 0.675313 Si\n0.500000 0.999908 0.333777 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Si",
"Au"
],
"chemical_system": "Au-Si-U",
"density": 10.816280952029105,
"density_atomic": 0.05160872328471195,
"volume": 116.2594154267207,
"volume_molar": 11.668842739583793,
"formula_full": "U2 Si3 Au1",
"formula_reduced": "U2Si3Au",
"formula_anonymous": "AB2C3",
"energy": -43.61515007,
"energy_per_atom": -7.269191678333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.82815007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9659406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.693000Z",
"spacegroup": 25
},
{
"id": "mp-557230",
"created_at": "2022-09-04T14:40:16.533972Z",
"structure_string": "Na16 Cr8 Co8 F56\n1.0\n3.718301 6.391762 0.000000\n-3.718301 6.391762 0.000000\n0.000000 4.080567 24.484593\nNa Cr Co F\n16 8 8 56\ndirect\n0.791217 0.703809 0.251106 Na\n0.296191 0.208783 0.248894 Na\n0.133106 0.119157 0.122067 Na\n0.500000 0.500000 0.000000 Na\n0.216776 0.783224 0.750000 Na\n0.866894 0.880843 0.877933 Na\n0.880843 0.866894 0.377933 Na\n0.500000 0.000000 0.000000 Na\n0.119157 0.133106 0.622067 Na\n0.783224 0.216776 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.703809 0.791217 0.751106 Na\n0.500000 0.500000 0.500000 Na\n0.208783 0.296191 0.748894 Na\n0.000000 0.500000 0.500000 Na\n0.636400 0.110659 0.125493 Cr\n0.889341 0.363600 0.374507 Cr\n0.249821 0.750179 0.250000 Cr\n0.110659 0.636400 0.625493 Cr\n0.000000 0.500000 0.000000 Cr\n0.363600 0.889341 0.874507 Cr\n0.500000 0.000000 0.500000 Cr\n0.750179 0.249821 0.750000 Cr\n0.613476 0.631572 0.627533 Co\n0.368428 0.386524 0.872467 Co\n0.631572 0.613476 0.127533 Co\n0.387955 0.865357 0.374037 Co\n0.134643 0.612045 0.125963 Co\n0.612045 0.134643 0.625963 Co\n0.865357 0.387955 0.874037 Co\n0.386524 0.368428 0.372467 Co\n0.139730 0.023499 0.209714 F\n0.924063 0.539390 0.609553 F\n0.464366 0.091815 0.346705 F\n0.136793 0.581014 0.045564 F\n0.207897 0.129813 0.531880 F\n0.968982 0.361301 0.295465 F\n0.362914 0.814719 0.953946 F\n0.299695 0.338922 0.640730 F\n0.091815 0.464366 0.846705 F\n0.863207 0.418986 0.954436 F\n0.418986 0.863207 0.454436 F\n0.535634 0.908185 0.653295 F\n0.023499 0.139730 0.709714 F\n0.814719 0.362914 0.453946 F\n0.309002 0.641155 0.400179 F\n0.976501 0.860270 0.290286 F\n0.634596 0.527287 0.709556 F\n0.365404 0.472713 0.290444 F\n0.862755 0.363465 0.793635 F\n0.933964 0.924243 0.109729 F\n0.460610 0.075937 0.890447 F\n0.690998 0.358845 0.599821 F\n0.860270 0.976501 0.790286 F\n0.258630 0.415565 0.953554 F\n0.581014 0.136793 0.545564 F\n0.338922 0.299695 0.140730 F\n0.358845 0.690998 0.099821 F\n0.636535 0.137245 0.706365 F\n0.641155 0.309002 0.900179 F\n0.270930 0.699880 0.857865 F\n0.527287 0.634596 0.209556 F\n0.699880 0.270930 0.357865 F\n0.066036 0.075757 0.890271 F\n0.792103 0.870187 0.468120 F\n0.729070 0.300120 0.142135 F\n0.361301 0.968982 0.795465 F\n0.075757 0.066036 0.390271 F\n0.700305 0.661078 0.359270 F\n0.300120 0.729070 0.642135 F\n0.075937 0.460610 0.390447 F\n0.584435 0.741370 0.546446 F\n0.137245 0.636535 0.206365 F\n0.908185 0.535634 0.153295 F\n0.031018 0.638699 0.704535 F\n0.472713 0.365404 0.790444 F\n0.363465 0.862755 0.293635 F\n0.741370 0.584435 0.046446 F\n0.185281 0.637086 0.546054 F\n0.539390 0.924063 0.109553 F\n0.870187 0.792103 0.968120 F\n0.924243 0.933964 0.609729 F\n0.638699 0.031018 0.204535 F\n0.415565 0.258630 0.453554 F\n0.661078 0.700305 0.859270 F\n0.637086 0.185281 0.046054 F\n0.129813 0.207897 0.031880 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Cr",
"Co",
"F"
],
"chemical_system": "Co-Cr-F-Na",
"density": 3.3089923598905053,
"density_atomic": 0.07561268295362583,
"volume": 1163.8259160036876,
"volume_molar": 7.964458507170617,
"formula_full": "Na16 Cr8 Co8 F56",
"formula_reduced": "Na2CrCoF7",
"formula_anonymous": "ABC2D7",
"energy": -514.98287871,
"energy_per_atom": -5.852078167159092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.01487871,
"band_gap": 2.7271,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0003482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.180000Z",
"spacegroup": 15
},
{
"id": "mp-1238576",
"created_at": "2022-09-04T14:40:16.521065Z",
"structure_string": "Li2 Mn2 P6 H20 O28\n1.0\n-7.507181 0.000000 0.000000\n-0.294294 -9.548816 0.000000\n2.494104 4.000350 9.099037\nLi Mn P H O\n2 2 6 20 28\ndirect\n0.971677 0.698657 0.375626 Li\n0.028323 0.301343 0.624374 Li\n0.559166 0.450417 0.722819 Mn\n0.440834 0.549583 0.277181 Mn\n0.016156 0.156398 0.864384 P\n0.983844 0.843602 0.135616 P\n0.149239 0.660909 0.885658 P\n0.850761 0.339091 0.114342 P\n0.083939 0.175393 0.286425 P\n0.916061 0.824607 0.713575 P\n0.561607 0.245011 0.017586 H\n0.438393 0.754989 0.982414 H\n0.487528 0.126528 0.597861 H\n0.512472 0.873472 0.402139 H\n0.208405 0.949487 0.641797 H\n0.791595 0.050513 0.358203 H\n0.604083 0.140741 0.493730 H\n0.395917 0.859259 0.506270 H\n0.298521 0.409100 0.460400 H\n0.701479 0.590900 0.539600 H\n0.715550 0.413124 0.445850 H\n0.284450 0.586876 0.554150 H\n0.712679 0.622593 0.155318 H\n0.287321 0.377407 0.844682 H\n0.351914 0.214946 0.763807 H\n0.648086 0.785054 0.236193 H\n0.655607 0.938598 0.967433 H\n0.344393 0.061402 0.032567 H\n0.594881 0.036502 0.250536 H\n0.405119 0.963498 0.749464 H\n0.894069 0.997860 0.819843 O\n0.105931 0.002140 0.180157 O\n0.120628 0.725366 0.047070 O\n0.879372 0.274634 0.952930 O\n0.993069 0.818179 0.271156 O\n0.006931 0.181821 0.728844 O\n0.802274 0.834863 0.031485 O\n0.197726 0.165137 0.968515 O\n0.934976 0.495786 0.209866 O\n0.065024 0.504214 0.790134 O\n0.365656 0.660316 0.908644 O\n0.634344 0.339684 0.091356 O\n0.745287 0.731736 0.689053 O\n0.254713 0.268264 0.310947 O\n0.989286 0.816982 0.586383 O\n0.010714 0.183018 0.413617 O\n0.092385 0.787606 0.824568 O\n0.907615 0.212394 0.175432 O\n0.387305 0.325332 0.802920 O\n0.612695 0.674668 0.197080 O\n0.563367 0.199207 0.585113 O\n0.436633 0.800793 0.414887 O\n0.319972 0.492064 0.564534 O\n0.680028 0.507936 0.435466 O\n0.660022 0.017462 0.337635 O\n0.339978 0.982538 0.662365 O\n0.451058 0.999453 0.054412 O\n0.548942 0.000547 0.945588 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 1.9799908208599535,
"density_atomic": 0.08892137113974298,
"volume": 652.2616470775176,
"volume_molar": 6.772433536293542,
"formula_full": "Li2 Mn2 P6 H20 O28",
"formula_reduced": "LiMnP3(H5O7)2",
"formula_anonymous": "ABC3D10E14",
"energy": -360.25790399,
"energy_per_atom": -6.211343172241379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.68590399,
"band_gap": 0.2416999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9981646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.518000Z",
"spacegroup": 2
},
{
"id": "mp-1284602",
"created_at": "2022-09-04T14:40:25.717918Z",
"structure_string": "Sr6 Nb2 Co2 O14\n1.0\n-3.973105 -3.973014 -0.000174\n-1.986412 1.986670 10.720358\n-3.972451 3.972304 0.000285\nSr Nb Co O\n6 2 2 14\ndirect\n0.999992 0.383519 0.308299 Sr\n0.499980 0.383546 0.808318 Sr\n0.500001 0.634518 0.182677 Sr\n0.999966 0.634484 0.682666 Sr\n0.499996 0.961898 0.019071 Sr\n0.999998 0.962163 0.518906 Sr\n0.499968 0.195017 0.402507 Nb\n0.999985 0.195012 0.902519 Nb\n0.000004 0.788551 0.105692 Co\n0.499979 0.788592 0.605703 Co\n0.500023 0.015946 0.491897 O\n0.999985 0.015927 0.991944 O\n0.000034 0.603023 0.198631 O\n0.500025 0.603064 0.698629 O\n0.500022 0.391131 0.304225 O\n0.000014 0.391112 0.804237 O\n0.763281 0.807870 0.859699 O\n0.236726 0.807872 0.332486 O\n0.736501 0.807779 0.359527 O\n0.263524 0.807799 0.832696 O\n0.749784 0.205304 0.647458 O\n0.250109 0.205304 0.147361 O\n0.750271 0.205298 0.147515 O\n0.249831 0.205268 0.647336 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.169273437775274,
"density_atomic": 0.07092545807140158,
"volume": 338.3834331508848,
"volume_molar": 8.490802772027827,
"formula_full": "Sr6 Nb2 Co2 O14",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -181.87962607,
"energy_per_atom": -7.578317752916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.98562607,
"band_gap": 0.5832000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.619000Z",
"spacegroup": 41
},
{
"id": "mp-1076858",
"created_at": "2022-09-04T14:40:16.571431Z",
"structure_string": "Sr7 Ca1 Fe7 Co1 O24\n1.0\n5.513582 -5.514513 0.000000\n5.513582 5.514513 0.000000\n-0.001863 0.000000 7.798040\nSr Ca Fe Co O\n7 1 7 1 24\ndirect\n0.748665 0.251434 0.748665 Sr\n0.748599 0.251334 0.251334 Sr\n0.748665 0.748665 0.251434 Sr\n0.251334 0.251334 0.748599 Sr\n0.251204 0.251204 0.251204 Sr\n0.251434 0.748665 0.748665 Sr\n0.251334 0.748599 0.251334 Sr\n0.748827 0.748827 0.748827 Ca\n0.500495 0.999515 0.999515 Fe\n0.500488 0.999406 0.500488 Fe\n0.500488 0.500488 0.999406 Fe\n0.999521 0.999521 0.999521 Fe\n0.999515 0.999515 0.500495 Fe\n0.999515 0.500495 0.999515 Fe\n0.999406 0.500488 0.500488 Fe\n0.500450 0.500450 0.500450 Co\n0.748992 0.997808 0.997808 O\n0.750997 0.997748 0.502302 O\n0.750997 0.502302 0.997748 O\n0.745957 0.502414 0.502414 O\n0.251022 0.999728 0.999728 O\n0.248999 0.999776 0.500172 O\n0.248999 0.500172 0.999776 O\n0.254007 0.500097 0.500097 O\n0.500172 0.248999 0.999776 O\n0.500097 0.254007 0.500097 O\n0.502302 0.750997 0.997748 O\n0.502414 0.745957 0.502414 O\n0.999728 0.251022 0.999728 O\n0.999776 0.248999 0.500172 O\n0.997808 0.748992 0.997808 O\n0.997748 0.750997 0.502302 O\n0.502302 0.997748 0.750997 O\n0.500172 0.999776 0.248999 O\n0.502414 0.502414 0.745957 O\n0.500097 0.500097 0.254007 O\n0.997808 0.997808 0.748992 O\n0.999728 0.999728 0.251022 O\n0.997748 0.502302 0.750997 O\n0.999776 0.500172 0.248999 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 5.208073949712327,
"density_atomic": 0.08435358297750903,
"volume": 474.19443950193664,
"volume_molar": 7.1391641557249175,
"formula_full": "Sr7 Ca1 Fe7 Co1 O24",
"formula_reduced": "Sr7CaFe7CoO24",
"formula_anonymous": "ABC7D7E24",
"energy": -286.33188432,
"energy_per_atom": -7.158297107999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.41388432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.1250402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.824000Z",
"spacegroup": 160
},
{
"id": "mp-765618",
"created_at": "2022-09-04T14:40:22.080055Z",
"structure_string": "Mn6 O7 F5\n1.0\n5.535940 0.000000 0.000000\n1.761520 5.295320 0.000000\n2.267657 1.450879 6.852726\nMn O F\n6 7 5\ndirect\n0.686079 0.693494 0.837950 Mn\n0.338639 0.337575 0.674115 Mn\n0.679439 0.610822 0.311688 Mn\n0.329180 0.333078 0.164389 Mn\n0.990669 0.983224 0.502717 Mn\n0.975985 0.044662 0.998975 Mn\n0.025226 0.643658 0.672173 O\n0.226141 0.250065 0.958414 O\n0.771185 0.797035 0.025940 O\n0.430414 0.412967 0.381236 O\n0.973283 0.321642 0.328414 O\n0.645061 0.030532 0.673170 O\n0.683069 0.344691 0.002969 O\n0.365653 0.922729 0.339016 F\n0.892416 0.849968 0.305767 F\n0.573256 0.577287 0.642117 F\n0.112658 0.105629 0.690686 F\n0.301645 0.740944 0.990261 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.435737455294649,
"density_atomic": 0.08960361954366722,
"volume": 200.88474206366098,
"volume_molar": 6.720867740242552,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.4026317,
"energy_per_atom": -7.74459065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.2756317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0002589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.059000Z",
"spacegroup": 1
},
{
"id": "mp-1203805",
"created_at": "2022-09-04T14:40:26.279344Z",
"structure_string": "Gd8 B8 O22 F4\n1.0\n2.337119 6.858016 0.000000\n-2.337119 6.858016 0.000000\n0.000000 0.297438 13.825443\nGd B O F\n8 8 22 4\ndirect\n0.460798 0.422070 0.370417 Gd\n0.577930 0.539202 0.129583 Gd\n0.539202 0.577930 0.629583 Gd\n0.422070 0.460798 0.870417 Gd\n0.737481 0.702343 0.370168 Gd\n0.297657 0.262519 0.129832 Gd\n0.262519 0.297657 0.629832 Gd\n0.702343 0.737481 0.870168 Gd\n0.070500 0.115600 0.286174 B\n0.884400 0.929500 0.213826 B\n0.929500 0.884400 0.713826 B\n0.115600 0.070500 0.786174 B\n0.860722 0.948591 0.524082 B\n0.051409 0.139278 0.975918 B\n0.139278 0.051409 0.475918 B\n0.948591 0.860722 0.024082 B\n0.954674 0.220168 0.394531 O\n0.779832 0.045326 0.105469 O\n0.045326 0.779832 0.605469 O\n0.220168 0.954674 0.894531 O\n0.642958 0.008423 0.256709 O\n0.991577 0.357042 0.243291 O\n0.357042 0.991577 0.743291 O\n0.008423 0.642958 0.756709 O\n0.587533 0.253636 0.534162 O\n0.746364 0.412467 0.965838 O\n0.412467 0.746364 0.465838 O\n0.253636 0.587533 0.034162 O\n0.847006 0.152994 0.250000 O\n0.152994 0.847006 0.750000 O\n0.947533 0.823463 0.433880 O\n0.176537 0.052467 0.066120 O\n0.052467 0.176537 0.566120 O\n0.823463 0.947533 0.933880 O\n0.378626 0.818123 0.276154 O\n0.181877 0.621374 0.223846 O\n0.621374 0.181877 0.723846 O\n0.818123 0.378626 0.776154 O\n0.293785 0.244149 0.423605 F\n0.755851 0.706215 0.076395 F\n0.706215 0.755851 0.576395 F\n0.244149 0.293785 0.923605 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Gd",
"B",
"O",
"F"
],
"chemical_system": "B-F-Gd-O",
"density": 6.6410879232647675,
"density_atomic": 0.09476782615331988,
"volume": 443.18838686929894,
"volume_molar": 6.354625830772034,
"formula_full": "Gd8 B8 O22 F4",
"formula_reduced": "Gd4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -430.5084553,
"energy_per_atom": -10.250201316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.5464553,
"band_gap": 2.905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9974749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.474000Z",
"spacegroup": 15
},
{
"id": "mp-1238771",
"created_at": "2022-09-04T14:40:16.647446Z",
"structure_string": "Li2 Ce1 Sm1 Mo4 O16\n1.0\n5.307723 0.000000 0.000000\n0.000000 5.307723 0.000000\n0.000000 0.000000 11.425429\nLi Ce Sm Mo O\n2 1 1 4 16\ndirect\n0.000000 0.500000 0.750327 Li\n0.500000 0.000000 0.249673 Li\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.754093 Mo\n0.000000 0.500000 0.245907 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.352395 0.247619 0.839027 O\n0.856956 0.741207 0.335104 O\n0.647605 0.752381 0.839027 O\n0.143044 0.258793 0.335104 O\n0.748632 0.646117 0.584133 O\n0.243462 0.154835 0.084138 O\n0.251368 0.353883 0.584133 O\n0.756538 0.845165 0.084138 O\n0.154835 0.756538 0.915862 O\n0.646117 0.251368 0.415867 O\n0.845165 0.243462 0.915862 O\n0.353883 0.748632 0.415867 O\n0.752381 0.352395 0.160973 O\n0.258793 0.856956 0.664896 O\n0.247619 0.647605 0.160973 O\n0.741207 0.143044 0.664896 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ce",
"Sm",
"Mo",
"O"
],
"chemical_system": "Ce-Li-Mo-O-Sm",
"density": 4.870594160511783,
"density_atomic": 0.07456280307533913,
"volume": 321.8763111111866,
"volume_molar": 8.07660188675466,
"formula_full": "Li2 Ce1 Sm1 Mo4 O16",
"formula_reduced": "Li2CeSm(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -196.63358814,
"energy_per_atom": -8.1930661725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.83358814,
"band_gap": 0.1394999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.859000Z",
"spacegroup": 81
},
{
"id": "mp-728170",
"created_at": "2022-09-04T14:40:25.723321Z",
"structure_string": "Rb8 Cr4 H8 Cl20 O4\n1.0\n7.346149 0.000000 0.000000\n0.000000 9.843699 0.000000\n0.000000 0.000000 14.195919\nRb Cr H Cl O\n8 4 8 20 4\ndirect\n0.346938 0.998962 0.645140 Rb\n0.153062 0.501038 0.145140 Rb\n0.653062 0.498962 0.354860 Rb\n0.846938 0.001038 0.854860 Rb\n0.653062 0.001038 0.354860 Rb\n0.846938 0.498962 0.854860 Rb\n0.346938 0.501038 0.645140 Rb\n0.153062 0.998962 0.145140 Rb\n0.808904 0.250000 0.611258 Cr\n0.691096 0.250000 0.111258 Cr\n0.191096 0.750000 0.388742 Cr\n0.308904 0.750000 0.888742 Cr\n0.041330 0.168469 0.470979 H\n0.458670 0.331531 0.970979 H\n0.958670 0.668469 0.529021 H\n0.541330 0.831531 0.029021 H\n0.958670 0.831531 0.529021 H\n0.541330 0.668469 0.029021 H\n0.041330 0.331531 0.470979 H\n0.458670 0.168469 0.970979 H\n0.063497 0.250000 0.715270 Cl\n0.436503 0.250000 0.215270 Cl\n0.936503 0.750000 0.284730 Cl\n0.563497 0.750000 0.784730 Cl\n0.548158 0.250000 0.508845 Cl\n0.951842 0.250000 0.008845 Cl\n0.451842 0.750000 0.491155 Cl\n0.048158 0.750000 0.991155 Cl\n0.609825 0.250000 0.742390 Cl\n0.890175 0.250000 0.242390 Cl\n0.390175 0.750000 0.257610 Cl\n0.109825 0.750000 0.757610 Cl\n0.819241 0.007101 0.603667 Cl\n0.680759 0.492899 0.103667 Cl\n0.180759 0.507101 0.396333 Cl\n0.319241 0.992899 0.896333 Cl\n0.180759 0.992899 0.396333 Cl\n0.319241 0.507101 0.896333 Cl\n0.819241 0.492899 0.603667 Cl\n0.680759 0.007101 0.103667 Cl\n0.978232 0.250000 0.493684 O\n0.521768 0.250000 0.993684 O\n0.021768 0.750000 0.506316 O\n0.478232 0.750000 0.006316 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Rb",
"Cr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-O-Rb",
"density": 2.7059762922139514,
"density_atomic": 0.04286186910194073,
"volume": 1026.5534593312389,
"volume_molar": 14.050112340358309,
"formula_full": "Rb8 Cr4 H8 Cl20 O4",
"formula_reduced": "Rb2CrH2Cl5O",
"formula_anonymous": "ABC2D2E5",
"energy": -209.14766851,
"energy_per_atom": -4.7533561025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.12366851,
"band_gap": 2.0087,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0012043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.920000Z",
"spacegroup": 62
},
{
"id": "mp-1106331",
"created_at": "2022-09-04T14:40:16.543114Z",
"structure_string": "Na6 Y2 N12\n1.0\n0.000000 5.052599 10.926994\n3.632856 0.000000 10.926994\n3.632856 5.052599 0.000000\nNa Y N\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.834665 0.834665 0.165335 Na\n0.165335 0.165335 0.834665 Na\n0.415335 0.415335 0.084665 Na\n0.084665 0.084665 0.415335 Na\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Y\n0.234713 0.765287 0.234713 N\n0.765287 0.234713 0.765287 N\n0.015287 0.484713 0.015287 N\n0.484713 0.015287 0.484713 N\n0.867573 0.282770 0.160346 N\n0.689310 0.160346 0.282770 N\n0.160346 0.689310 0.867573 N\n0.282770 0.867573 0.689310 N\n0.382427 0.967230 0.089654 N\n0.560690 0.089654 0.967230 N\n0.089654 0.560690 0.382427 N\n0.967230 0.382427 0.560690 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Y",
"N"
],
"chemical_system": "N-Na-Y",
"density": 2.0028518119747254,
"density_atomic": 0.04985816380156541,
"volume": 401.1379175454523,
"volume_molar": 12.078545018159936,
"formula_full": "Na6 Y2 N12",
"formula_reduced": "Na3YN6",
"formula_anonymous": "AB3C6",
"energy": -93.81540562,
"energy_per_atom": -4.690770281000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.48340562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.150000Z",
"spacegroup": 70
},
{
"id": "mp-1226060",
"created_at": "2022-09-04T14:40:22.065705Z",
"structure_string": "Co4 Sb1 O8\n1.0\n2.993065 5.101282 0.000000\n-2.993065 5.101282 0.000000\n0.000000 3.257386 4.837744\nCo Sb O\n4 1 8\ndirect\n0.381980 0.381980 0.888775 Co\n0.618020 0.618020 0.111225 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sb\n0.255955 0.255955 0.293892 O\n0.241627 0.241627 0.754236 O\n0.262464 0.782968 0.740647 O\n0.782968 0.262464 0.740647 O\n0.744045 0.744045 0.706108 O\n0.758373 0.758373 0.245764 O\n0.737536 0.217032 0.259353 O\n0.217032 0.737536 0.259353 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 5.457066173190034,
"density_atomic": 0.0879984440311463,
"volume": 147.7298848079491,
"volume_molar": 6.843462775169654,
"formula_full": "Co4 Sb1 O8",
"formula_reduced": "Co4SbO8",
"formula_anonymous": "AB4C8",
"energy": -89.72340736,
"energy_per_atom": -6.901800566153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.67540736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0705125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.670000Z",
"spacegroup": 12
}
]
}