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=-formation_energy&page=1736",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=1734",
"results": [
{
"id": "mp-1028022",
"created_at": "2022-09-04T14:39:45.347655Z",
"structure_string": "Y1 Mg14 C1\n1.0\n6.567834 0.357159 0.000000\n-2.974608 5.152171 0.000000\n0.000000 0.000000 10.358151\nY Mg C\n1 14 1\ndirect\n0.102911 0.301455 0.125000 Y\n0.151316 0.325657 0.625000 Mg\n0.133143 0.816571 0.625000 Mg\n0.571933 0.269185 0.125000 Mg\n0.654929 0.330358 0.625000 Mg\n0.571933 0.802747 0.125000 Mg\n0.654929 0.824570 0.625000 Mg\n0.341663 0.174462 0.382257 Mg\n0.341663 0.174462 0.867743 Mg\n0.341663 0.667202 0.382257 Mg\n0.341663 0.667202 0.867743 Mg\n0.826397 0.163199 0.380834 Mg\n0.826397 0.163199 0.869166 Mg\n0.943002 0.721502 0.272099 Mg\n0.943002 0.721502 0.977901 Mg\n0.253456 0.876727 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"C"
],
"chemical_system": "C-Mg-Y",
"density": 2.0265209838913947,
"density_atomic": 0.04425880933062937,
"volume": 361.50995117094527,
"volume_molar": 13.606648825575995,
"formula_full": "Y1 Mg14 C1",
"formula_reduced": "YMg14C",
"formula_anonymous": "ABC14",
"energy": -35.15207762,
"energy_per_atom": -2.19700485125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.15207762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.719000Z",
"spacegroup": 38
},
{
"id": "mp-20010",
"created_at": "2022-09-04T14:39:45.348563Z",
"structure_string": "Dy2 Cu2 Ge2\n1.0\n2.135319 -3.698481 0.000000\n2.135319 3.698481 0.000000\n0.000000 0.000000 7.197437\nDy Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.760668 Dy\n0.000000 0.000000 0.260668 Dy\n0.666667 0.333333 0.547069 Cu\n0.333333 0.666667 0.047069 Cu\n0.333333 0.666667 0.484663 Ge\n0.666667 0.333333 0.984663 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Cu",
"Ge"
],
"chemical_system": "Cu-Dy-Ge",
"density": 8.725693137633503,
"density_atomic": 0.05277852224900489,
"volume": 113.68260694553885,
"volume_molar": 11.410211016496477,
"formula_full": "Dy2 Cu2 Ge2",
"formula_reduced": "DyCuGe",
"formula_anonymous": "ABC",
"energy": -30.78265054,
"energy_per_atom": -5.1304417566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.78265054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.538000Z",
"spacegroup": 186
},
{
"id": "mp-567653",
"created_at": "2022-09-04T14:39:45.354678Z",
"structure_string": "Ti6 Ni8\n1.0\n3.649714 -5.607272 0.000000\n3.649714 5.607272 0.000000\n-4.965069 0.000000 4.484418\nTi Ni\n6 8\ndirect\n0.505546 0.108638 0.242621 Ti\n0.757379 0.494454 0.891362 Ti\n0.494454 0.891362 0.757379 Ti\n0.891362 0.757379 0.494454 Ti\n0.108638 0.242621 0.505546 Ti\n0.242621 0.505546 0.108638 Ti\n0.415476 0.256327 0.939730 Ni\n0.584524 0.743673 0.060270 Ni\n0.256327 0.939730 0.415476 Ni\n0.939730 0.415476 0.256327 Ni\n0.743673 0.060270 0.584524 Ni\n0.000000 0.000000 0.000000 Ni\n0.060270 0.584524 0.743673 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ti",
"Ni"
],
"chemical_system": "Ni-Ti",
"density": 6.84627796919224,
"density_atomic": 0.07627487346869317,
"volume": 183.54668271912985,
"volume_molar": 7.895313995468997,
"formula_full": "Ti6 Ni8",
"formula_reduced": "Ti3Ni4",
"formula_anonymous": "A3B4",
"energy": -99.3960194,
"energy_per_atom": -7.099715671428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.3960194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.790000Z",
"spacegroup": 148
},
{
"id": "mp-766488",
"created_at": "2022-09-04T14:39:45.355259Z",
"structure_string": "Li6 Mn6 B8 O24\n1.0\n9.077719 0.000000 0.000000\n0.000000 5.346526 0.000000\n0.000000 4.930161 9.608853\nLi Mn B O\n6 6 8 24\ndirect\n0.235126 0.514552 0.338298 Li\n0.906191 0.445008 0.371173 Li\n0.428608 0.539470 0.124183 Li\n0.764874 0.514552 0.838298 Li\n0.093809 0.445008 0.871173 Li\n0.571392 0.539470 0.624183 Li\n0.577872 0.987814 0.875159 Mn\n0.243363 0.943567 0.882538 Mn\n0.052247 0.013975 0.622700 Mn\n0.422128 0.987814 0.375159 Mn\n0.756637 0.943567 0.382538 Mn\n0.947753 0.013975 0.122700 Mn\n0.573659 0.446491 0.379849 B\n0.903816 0.961390 0.873131 B\n0.066654 0.560488 0.106650 B\n0.413036 0.019343 0.644126 B\n0.096184 0.961390 0.373131 B\n0.426341 0.446491 0.879849 B\n0.586964 0.019343 0.144126 B\n0.933346 0.560488 0.606650 B\n0.571973 0.866434 0.071085 O\n0.931305 0.332695 0.582118 O\n0.193135 0.729470 0.079810 O\n0.535727 0.122769 0.681431 O\n0.272481 0.062992 0.684483 O\n0.942799 0.627324 0.159518 O\n0.435233 0.384982 0.344051 O\n0.698714 0.303129 0.383740 O\n0.778355 0.840681 0.862553 O\n0.036151 0.877293 0.830819 O\n0.085082 0.166499 0.419285 O\n0.421075 0.674311 0.912483 O\n0.068695 0.332695 0.082118 O\n0.428027 0.866434 0.571085 O\n0.806865 0.729470 0.579810 O\n0.464273 0.122769 0.181431 O\n0.727519 0.062992 0.184483 O\n0.057201 0.627324 0.659518 O\n0.564767 0.384982 0.844051 O\n0.221645 0.840681 0.362553 O\n0.963849 0.877293 0.330819 O\n0.301286 0.303129 0.883740 O\n0.578925 0.674311 0.412483 O\n0.914918 0.166499 0.919285 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.997168475128654,
"density_atomic": 0.09434800227952567,
"volume": 466.35857608983395,
"volume_molar": 6.382902249650343,
"formula_full": "Li6 Mn6 B8 O24",
"formula_reduced": "Li3Mn3(BO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -345.22732792,
"energy_per_atom": -7.846075634545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.73132792,
"band_gap": 0.4958,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.246000Z",
"spacegroup": 7
},
{
"id": "mp-27996",
"created_at": "2022-09-04T14:39:45.424033Z",
"structure_string": "H8 Se4 O12\n1.0\n5.114273 0.000000 0.000000\n0.000000 6.198194 0.000000\n0.000000 0.000000 9.338694\nH Se O\n8 4 12\ndirect\n0.092102 0.689876 0.295709 H\n0.592102 0.810124 0.704291 H\n0.907898 0.189876 0.204291 H\n0.407898 0.310124 0.795709 H\n0.435567 0.555505 0.133560 H\n0.935567 0.944495 0.866440 H\n0.564433 0.055505 0.366440 H\n0.064433 0.444495 0.633560 H\n0.137803 0.991177 0.452844 Se\n0.637803 0.508823 0.547156 Se\n0.862197 0.491177 0.047156 Se\n0.362197 0.008823 0.952844 Se\n0.888860 0.118149 0.370064 O\n0.118638 0.928822 0.827738 O\n0.881362 0.428822 0.672262 O\n0.381362 0.071178 0.327738 O\n0.397253 0.286181 0.904073 O\n0.897253 0.213819 0.095927 O\n0.602747 0.786181 0.595927 O\n0.102747 0.713819 0.404073 O\n0.111140 0.618149 0.129936 O\n0.611140 0.881851 0.870064 O\n0.618638 0.571178 0.172262 O\n0.388860 0.381851 0.629936 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se",
"density": 2.89385195843384,
"density_atomic": 0.08107295902391885,
"volume": 296.0296538938379,
"volume_molar": 7.428051020344892,
"formula_full": "H8 Se4 O12",
"formula_reduced": "H2SeO3",
"formula_anonymous": "AB2C3",
"energy": -129.64761133000002,
"energy_per_atom": -5.401983805416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.40361133,
"band_gap": 4.4855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.406000Z",
"spacegroup": 19
},
{
"id": "mp-780171",
"created_at": "2022-09-04T14:39:45.345314Z",
"structure_string": "Hg4 H40 N8 Cl16 O4\n1.0\n8.621605 0.000000 0.000000\n0.000000 9.299652 0.000000\n0.000000 0.000000 11.964803\nHg H N Cl O\n4 40 8 16 4\ndirect\n0.000000 0.278579 0.000000 Hg\n0.000000 0.721421 0.000000 Hg\n0.500000 0.721421 0.500000 Hg\n0.500000 0.278579 0.500000 Hg\n0.039519 0.500000 0.675760 H\n0.033973 0.089524 0.298420 H\n0.033973 0.910476 0.298420 H\n0.085489 0.196754 0.521953 H\n0.085489 0.803246 0.521953 H\n0.098582 0.409415 0.389965 H\n0.098582 0.590585 0.389965 H\n0.140390 0.500000 0.268100 H\n0.166978 0.000000 0.378130 H\n0.176594 0.000000 0.233714 H\n0.323406 0.000000 0.733714 H\n0.333022 0.000000 0.878130 H\n0.359610 0.500000 0.768100 H\n0.401418 0.409415 0.889965 H\n0.401418 0.590585 0.889965 H\n0.414511 0.196754 0.021953 H\n0.414511 0.803246 0.021953 H\n0.466027 0.089524 0.798420 H\n0.466027 0.910476 0.798420 H\n0.460481 0.500000 0.175760 H\n0.539519 0.500000 0.824240 H\n0.533973 0.089524 0.201580 H\n0.533973 0.910476 0.201580 H\n0.585489 0.196754 0.978047 H\n0.585489 0.803246 0.978047 H\n0.598582 0.409415 0.110035 H\n0.598582 0.590585 0.110035 H\n0.640390 0.500000 0.231900 H\n0.666978 0.000000 0.121870 H\n0.676594 0.000000 0.266286 H\n0.823406 0.000000 0.766286 H\n0.833022 0.000000 0.621870 H\n0.859610 0.500000 0.731900 H\n0.901418 0.409415 0.610035 H\n0.901418 0.590585 0.610035 H\n0.914511 0.196754 0.478047 H\n0.914511 0.803246 0.478047 H\n0.966027 0.089524 0.701580 H\n0.966027 0.910476 0.701580 H\n0.960481 0.500000 0.324240 H\n0.077165 0.500000 0.342447 N\n0.104248 0.000000 0.303576 N\n0.395752 0.000000 0.803576 N\n0.422835 0.500000 0.842447 N\n0.577165 0.500000 0.157553 N\n0.604248 0.000000 0.196424 N\n0.895752 0.000000 0.696424 N\n0.922835 0.500000 0.657553 N\n0.117334 0.249318 0.818977 Cl\n0.117334 0.750682 0.818977 Cl\n0.201715 0.500000 0.079756 Cl\n0.241748 0.000000 0.557958 Cl\n0.258252 0.000000 0.057958 Cl\n0.298285 0.500000 0.579756 Cl\n0.382666 0.249318 0.318977 Cl\n0.382666 0.750682 0.318977 Cl\n0.617334 0.249318 0.681023 Cl\n0.617334 0.750682 0.681023 Cl\n0.701715 0.500000 0.420244 Cl\n0.741748 0.000000 0.942042 Cl\n0.758252 0.000000 0.442042 Cl\n0.798285 0.500000 0.920244 Cl\n0.882666 0.249318 0.181023 Cl\n0.882666 0.750682 0.181023 Cl\n0.000000 0.261718 0.500000 O\n0.000000 0.738282 0.500000 O\n0.500000 0.738282 0.000000 O\n0.500000 0.261718 0.000000 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Hg",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-Hg-N-O",
"density": 2.745273110395721,
"density_atomic": 0.07505370313635545,
"volume": 959.3130917097112,
"volume_molar": 8.02377565442593,
"formula_full": "Hg4 H40 N8 Cl16 O4",
"formula_reduced": "HgH10N2Cl4O",
"formula_anonymous": "ABC2D4E10",
"energy": -316.83027203999995,
"energy_per_atom": -4.400420444999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.3702720399999,
"band_gap": 2.8622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.121000Z",
"spacegroup": 55
},
{
"id": "mp-703343",
"created_at": "2022-09-04T14:39:45.375108Z",
"structure_string": "Li4 Sn2 H20 O16\n1.0\n7.070904 0.000000 0.000000\n0.000000 5.063376 0.000000\n0.000000 3.501940 10.058404\nLi Sn H O\n4 2 20 16\ndirect\n0.774495 0.379235 0.677351 Li\n0.725505 0.379235 0.177351 Li\n0.225505 0.620765 0.322649 Li\n0.274495 0.620765 0.822649 Li\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.826306 0.899768 0.602472 H\n0.673694 0.899768 0.102472 H\n0.173694 0.100232 0.397528 H\n0.326306 0.100232 0.897528 H\n0.448790 0.343192 0.637751 H\n0.051210 0.343192 0.137751 H\n0.551210 0.656808 0.362249 H\n0.948790 0.656808 0.862249 H\n0.217278 0.671832 0.585339 H\n0.282722 0.671832 0.085339 H\n0.782722 0.328168 0.414661 H\n0.717278 0.328168 0.914661 H\n0.024671 0.054482 0.706458 H\n0.475329 0.054482 0.206458 H\n0.975329 0.945518 0.293542 H\n0.524671 0.945518 0.793542 H\n0.094584 0.222232 0.554099 H\n0.405416 0.222232 0.054099 H\n0.905416 0.777768 0.445901 H\n0.594584 0.777768 0.945901 H\n0.747967 0.773197 0.570841 O\n0.752033 0.773197 0.070841 O\n0.252033 0.226803 0.429159 O\n0.247967 0.226803 0.929159 O\n0.539005 0.186791 0.646702 O\n0.960995 0.186791 0.146702 O\n0.460995 0.813209 0.353298 O\n0.039005 0.813209 0.853298 O\n0.335664 0.677113 0.632434 O\n0.164336 0.677113 0.132434 O\n0.664336 0.322887 0.367566 O\n0.835664 0.322887 0.867566 O\n0.988657 0.201725 0.619362 O\n0.511343 0.201725 0.119362 O\n0.011343 0.798275 0.380638 O\n0.488657 0.798275 0.880638 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Sn",
"H",
"O"
],
"chemical_system": "H-Li-O-Sn",
"density": 2.4961435974738464,
"density_atomic": 0.11662860886177177,
"volume": 360.1174738333576,
"volume_molar": 5.163519327524039,
"formula_full": "Li4 Sn2 H20 O16",
"formula_reduced": "Li2Sn(H5O4)2",
"formula_anonymous": "AB2C8D10",
"energy": -227.80747838,
"energy_per_atom": -5.42398758047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.81547838,
"band_gap": 4.1652000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.596000Z",
"spacegroup": 14
},
{
"id": "mp-28365",
"created_at": "2022-09-04T14:39:45.380056Z",
"structure_string": "Na12 Au4 O8\n1.0\n9.814461 0.000000 0.000000\n0.000000 9.814461 0.000000\n0.000000 0.000000 4.638435\nNa Au O\n12 4 8\ndirect\n0.658921 0.658921 0.500000 Na\n0.151541 0.511898 0.000000 Na\n0.988102 0.651541 0.500000 Na\n0.848459 0.488102 0.000000 Na\n0.348459 0.011898 0.500000 Na\n0.651541 0.988102 0.500000 Na\n0.511898 0.151541 0.000000 Na\n0.488102 0.848459 0.000000 Na\n0.841079 0.158921 0.000000 Na\n0.341079 0.341079 0.500000 Na\n0.011898 0.348459 0.500000 Na\n0.158921 0.841079 0.000000 Na\n0.833585 0.833585 0.000000 Au\n0.333585 0.666415 0.500000 Au\n0.666415 0.333585 0.500000 Au\n0.166415 0.166415 0.000000 Au\n0.309200 0.016128 0.000000 O\n0.690800 0.983872 0.000000 O\n0.483872 0.809200 0.500000 O\n0.516128 0.190800 0.500000 O\n0.190800 0.516128 0.500000 O\n0.983872 0.690800 0.000000 O\n0.016128 0.309200 0.000000 O\n0.809200 0.483872 0.500000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Au",
"O"
],
"chemical_system": "Au-Na-O",
"density": 4.429204786524894,
"density_atomic": 0.053716395093265534,
"volume": 446.7909649992298,
"volume_molar": 11.210992006339978,
"formula_full": "Na12 Au4 O8",
"formula_reduced": "Na3AuO2",
"formula_anonymous": "AB2C3",
"energy": -100.36427427,
"energy_per_atom": -4.18184476125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.86827427,
"band_gap": 1.9715,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.782000Z",
"spacegroup": 136
},
{
"id": "mp-1201477",
"created_at": "2022-09-04T14:39:45.574665Z",
"structure_string": "Al8 Si8 O36\n1.0\n-2.628983 -4.536118 0.000000\n-2.628983 4.536118 0.000000\n0.799919 0.000000 -29.968680\nAl Si O\n8 8 36\ndirect\n0.090399 0.394961 0.501121 Al\n0.394961 0.090399 0.001121 Al\n0.727868 0.757625 0.501173 Al\n0.757625 0.727868 0.001173 Al\n0.106108 0.076238 0.751181 Al\n0.076238 0.106108 0.251181 Al\n0.743740 0.438167 0.751249 Al\n0.438167 0.743740 0.251249 Al\n0.784138 0.109476 0.593611 Si\n0.109476 0.784138 0.093611 Si\n0.441827 0.451883 0.593652 Si\n0.451883 0.441827 0.093652 Si\n0.078492 0.753598 0.843687 Si\n0.753598 0.078492 0.343687 Si\n0.420718 0.411354 0.843662 Si\n0.411354 0.420718 0.343662 Si\n0.419693 0.468899 0.538662 O\n0.468899 0.419693 0.038662 O\n0.802534 0.087766 0.538661 O\n0.087766 0.802534 0.038661 O\n0.614721 0.282787 0.607746 O\n0.282787 0.614721 0.107746 O\n0.617996 0.784076 0.614017 O\n0.784076 0.617996 0.114017 O\n0.116320 0.286638 0.614342 O\n0.286638 0.116320 0.114342 O\n0.425412 0.376474 0.788680 O\n0.376474 0.425412 0.288680 O\n0.043934 0.757950 0.788706 O\n0.757950 0.043934 0.288706 O\n0.251963 0.584775 0.858012 O\n0.584775 0.251963 0.358012 O\n0.752336 0.584892 0.864151 O\n0.584892 0.752336 0.364151 O\n0.251987 0.085271 0.864151 O\n0.085271 0.251987 0.364151 O\n0.030677 0.697821 0.525060 O\n0.697821 0.030677 0.025060 O\n0.429608 0.147798 0.716119 O\n0.147798 0.429608 0.216119 O\n0.815688 0.761594 0.716190 O\n0.761594 0.815688 0.216190 O\n0.044410 0.376793 0.721001 O\n0.376793 0.044410 0.221001 O\n0.809600 0.141927 0.775035 O\n0.141927 0.809600 0.275035 O\n0.677728 0.393452 0.966365 O\n0.393452 0.677728 0.466365 O\n0.060334 0.010286 0.966331 O\n0.010286 0.060334 0.466331 O\n0.448598 0.781471 0.970706 O\n0.781471 0.448598 0.470706 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.3615276409549164,
"density_atomic": 0.0727501029450471,
"volume": 714.7756208575952,
"volume_molar": 8.277845001193905,
"formula_full": "Al8 Si8 O36",
"formula_reduced": "Al2Si2O9",
"formula_anonymous": "A2B2C9",
"energy": -382.3121629900001,
"energy_per_atom": -7.352156980576925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.58016299,
"band_gap": 0.2319,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0341031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.456000Z",
"spacegroup": 9
},
{
"id": "mp-761048",
"created_at": "2022-09-04T14:39:45.575686Z",
"structure_string": "Li20 Ti4 Mn12 O32\n1.0\n8.549980 0.000000 0.000000\n0.021527 8.673208 0.000000\n0.019382 0.013020 8.815851\nLi Ti Mn O\n20 4 12 32\ndirect\n0.992984 0.003789 0.008366 Li\n0.636126 0.152858 0.363928 Li\n0.137062 0.143165 0.863030 Li\n0.341166 0.165947 0.664681 Li\n0.846371 0.175205 0.166148 Li\n0.131626 0.362676 0.670672 Li\n0.840658 0.365486 0.375498 Li\n0.362074 0.360680 0.869166 Li\n0.635903 0.371025 0.156510 Li\n0.011097 0.496824 0.491578 Li\n0.507023 0.518857 0.002121 Li\n0.347061 0.642724 0.150472 Li\n0.645352 0.651630 0.836805 Li\n0.159954 0.680960 0.378271 Li\n0.854636 0.661235 0.635789 Li\n0.363607 0.871132 0.329294 Li\n0.638991 0.871103 0.649582 Li\n0.844923 0.860774 0.852630 Li\n0.136272 0.846084 0.141732 Li\n0.484206 0.999391 0.505782 Li\n0.871760 0.131769 0.632481 Ti\n0.128581 0.382959 0.119638 Ti\n0.621235 0.634845 0.381619 Ti\n0.373260 0.870129 0.887081 Ti\n0.373838 0.131298 0.124218 Mn\n0.623974 0.134731 0.880661 Mn\n0.368006 0.384139 0.383041 Mn\n0.863007 0.389130 0.875649 Mn\n0.618727 0.379630 0.632126 Mn\n0.114073 0.636514 0.870068 Mn\n0.124414 0.889035 0.629780 Mn\n0.871575 0.881617 0.377664 Mn\n0.121268 0.130182 0.373304 Mn\n0.873750 0.625786 0.129377 Mn\n0.369825 0.630719 0.626937 Mn\n0.628464 0.882508 0.126232 Mn\n0.609687 0.136193 0.134087 O\n0.370711 0.120633 0.896482 O\n0.113330 0.136393 0.624864 O\n0.878437 0.124083 0.853626 O\n0.639482 0.126071 0.615859 O\n0.365934 0.126858 0.351074 O\n0.879733 0.133079 0.387089 O\n0.129553 0.151645 0.121746 O\n0.120557 0.356302 0.354401 O\n0.881165 0.358543 0.622274 O\n0.614522 0.383338 0.877104 O\n0.121088 0.383087 0.900766 O\n0.352385 0.398271 0.121677 O\n0.615410 0.399797 0.381296 O\n0.883498 0.396534 0.131731 O\n0.362929 0.396937 0.633619 O\n0.106188 0.614424 0.142196 O\n0.848656 0.627070 0.400449 O\n0.869999 0.635396 0.866319 O\n0.385784 0.637441 0.373702 O\n0.141230 0.632907 0.614706 O\n0.602406 0.635177 0.613245 O\n0.373353 0.649625 0.886048 O\n0.639690 0.622995 0.151826 O\n0.879984 0.854148 0.128152 O\n0.376084 0.871620 0.654379 O\n0.611783 0.861555 0.378081 O\n0.370994 0.875610 0.109844 O\n0.605688 0.881131 0.878773 O\n0.142491 0.886844 0.886605 O\n0.873136 0.899825 0.626199 O\n0.128783 0.904253 0.372091 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.8139295038003924,
"density_atomic": 0.10401591906139471,
"volume": 653.7460863068801,
"volume_molar": 5.789633754469325,
"formula_full": "Li20 Ti4 Mn12 O32",
"formula_reduced": "Li5TiMn3O8",
"formula_anonymous": "AB3C5D8",
"energy": -496.0446586,
"energy_per_atom": -7.29477439117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.0446586,
"band_gap": 0.2561,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0038883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.719000Z",
"spacegroup": 1
},
{
"id": "mp-759434",
"created_at": "2022-09-04T14:39:45.368446Z",
"structure_string": "Na40 Mn8 H8 O32\n1.0\n10.096252 0.000000 0.000000\n0.000000 10.361047 0.000000\n0.000000 0.000000 12.148915\nNa Mn H O\n40 8 8 32\ndirect\n0.989235 0.587798 0.208906 Na\n0.989235 0.912202 0.208906 Na\n0.069984 0.063410 0.417300 Na\n0.069984 0.436590 0.417300 Na\n0.080800 0.750000 0.446161 Na\n0.117809 0.250000 0.982970 Na\n0.123485 0.563923 0.990788 Na\n0.123485 0.936077 0.990788 Na\n0.215971 0.576816 0.670285 Na\n0.215971 0.923184 0.670285 Na\n0.284029 0.076816 0.170285 Na\n0.284029 0.423184 0.170285 Na\n0.376515 0.063923 0.490788 Na\n0.376515 0.436077 0.490788 Na\n0.382191 0.750000 0.482970 Na\n0.419200 0.250000 0.946161 Na\n0.430016 0.563410 0.917300 Na\n0.430016 0.936590 0.917300 Na\n0.510765 0.087798 0.708906 Na\n0.510765 0.412202 0.708906 Na\n0.489235 0.587798 0.291094 Na\n0.489235 0.912202 0.291094 Na\n0.569984 0.063410 0.082700 Na\n0.569984 0.436590 0.082700 Na\n0.580800 0.750000 0.053839 Na\n0.617809 0.250000 0.517030 Na\n0.623485 0.563923 0.509212 Na\n0.623485 0.936077 0.509212 Na\n0.715971 0.576816 0.829715 Na\n0.715971 0.923184 0.829715 Na\n0.784029 0.076816 0.329715 Na\n0.784029 0.423184 0.329715 Na\n0.876515 0.063923 0.009212 Na\n0.876515 0.436077 0.009212 Na\n0.882191 0.750000 0.017030 Na\n0.919200 0.250000 0.553839 Na\n0.930016 0.936590 0.582700 Na\n0.930016 0.563410 0.582700 Na\n0.010765 0.087798 0.791094 Na\n0.010765 0.412202 0.791094 Na\n0.012298 0.250000 0.206826 Mn\n0.203877 0.250000 0.625103 Mn\n0.296123 0.750000 0.125103 Mn\n0.487702 0.750000 0.706826 Mn\n0.512298 0.250000 0.293174 Mn\n0.703877 0.250000 0.874897 Mn\n0.796123 0.750000 0.374897 Mn\n0.987702 0.750000 0.793174 Mn\n0.231906 0.625456 0.311303 H\n0.231906 0.874544 0.311303 H\n0.268094 0.125456 0.811303 H\n0.268094 0.374544 0.811303 H\n0.731906 0.625456 0.188697 H\n0.731906 0.874544 0.188697 H\n0.768094 0.125456 0.688697 H\n0.768094 0.374544 0.688697 H\n0.062101 0.750000 0.642572 O\n0.064308 0.406642 0.121743 O\n0.064308 0.093358 0.121743 O\n0.090770 0.406510 0.608416 O\n0.090770 0.093490 0.608416 O\n0.100894 0.750000 0.112508 O\n0.242794 0.079789 0.878840 O\n0.242794 0.420211 0.878840 O\n0.257206 0.579789 0.378840 O\n0.257206 0.920211 0.378840 O\n0.399106 0.250000 0.612508 O\n0.409230 0.593490 0.108416 O\n0.409230 0.906510 0.108416 O\n0.435692 0.593358 0.621743 O\n0.435692 0.906642 0.621743 O\n0.437899 0.250000 0.142572 O\n0.562101 0.750000 0.857428 O\n0.564308 0.093358 0.378257 O\n0.564308 0.406642 0.378257 O\n0.590770 0.093490 0.891584 O\n0.590770 0.406510 0.891584 O\n0.600894 0.750000 0.387492 O\n0.742794 0.079789 0.621160 O\n0.742794 0.420211 0.621160 O\n0.757206 0.579789 0.121160 O\n0.757206 0.920211 0.121160 O\n0.899106 0.250000 0.887492 O\n0.909230 0.906510 0.391584 O\n0.909230 0.593490 0.391584 O\n0.935692 0.906642 0.878257 O\n0.935692 0.593358 0.878257 O\n0.937899 0.250000 0.357428 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-Na-O",
"density": 2.455312577906734,
"density_atomic": 0.06924387328287875,
"volume": 1270.8705597749815,
"volume_molar": 8.697001589437424,
"formula_full": "Na40 Mn8 H8 O32",
"formula_reduced": "Na5MnHO4",
"formula_anonymous": "ABC4D5",
"energy": -449.48274537,
"energy_per_atom": -5.1077584701136365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.15474537,
"band_gap": 0.0499,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.924000Z",
"spacegroup": 62
},
{
"id": "mp-1264155",
"created_at": "2022-09-04T14:39:45.371328Z",
"structure_string": "Ca12 Al12 Si6 H4 O48\n1.0\n7.373267 0.008429 -2.647788\n-3.639514 6.290459 -2.536542\n-0.242476 -0.010475 23.142975\nCa Al Si H O\n12 12 6 4 48\ndirect\n0.002635 0.014348 0.903183 Ca\n0.013974 0.733074 0.672115 Ca\n0.284154 0.281880 0.767424 Ca\n0.021275 0.708256 0.334121 Ca\n0.013500 0.992545 0.235082 Ca\n0.018337 0.997863 0.558760 Ca\n0.296004 0.289951 0.429030 Ca\n0.704106 0.982497 0.686529 Ca\n0.297517 0.304277 0.098189 Ca\n0.682443 0.987436 0.331613 Ca\n0.715749 0.005729 0.998245 Ca\n0.990320 0.705857 0.997803 Ca\n0.241857 0.502490 0.918960 Al\n0.490152 0.247778 0.913707 Al\n0.489117 0.738370 0.754242 Al\n0.250433 0.757040 0.500841 Al\n0.743356 0.250638 0.833803 Al\n0.742163 0.496566 0.749826 Al\n0.496590 0.737087 0.417480 Al\n0.250479 0.757688 0.165958 Al\n0.744019 0.491651 0.415258 Al\n0.753055 0.237083 0.498510 Al\n0.752078 0.241605 0.164578 Al\n0.747927 0.497883 0.080724 Al\n0.238588 0.745722 0.833140 Si\n0.253187 0.501215 0.583368 Si\n0.512017 0.262732 0.584042 Si\n0.257876 0.500888 0.249187 Si\n0.502885 0.749893 0.084068 Si\n0.512929 0.263048 0.250175 Si\n0.658178 0.647880 0.878572 H\n0.374676 0.051629 0.677446 H\n0.394062 0.048042 0.349751 H\n0.370167 0.040992 0.015431 H\n0.422280 0.983956 0.900437 O\n0.271150 0.569156 0.853831 O\n0.895749 0.074283 0.636400 O\n0.982292 0.993716 0.393993 O\n0.016644 0.421152 0.571787 O\n0.275891 0.283066 0.907564 O\n0.261019 0.703838 0.761358 O\n0.996239 0.713517 0.478422 O\n0.429925 0.024113 0.573341 O\n0.415986 0.693499 0.665338 O\n0.228419 0.007260 0.664087 O\n0.708788 0.992338 0.809179 O\n0.290693 0.574706 0.528149 O\n0.772005 0.777926 0.922392 O\n0.974066 0.175554 0.330703 O\n0.012865 0.016060 0.076056 O\n0.544049 0.274572 0.848324 O\n0.019325 0.420415 0.236763 O\n0.301438 0.298162 0.569935 O\n0.277512 0.713916 0.426465 O\n0.546670 0.542838 0.760417 O\n0.711720 0.269815 0.756252 O\n0.425708 0.700209 0.329821 O\n0.437683 0.022940 0.239032 O\n0.246983 0.001825 0.335003 O\n0.709897 0.448358 0.663640 O\n0.722581 0.986836 0.477984 O\n0.294461 0.577369 0.194110 O\n0.785545 0.852627 0.594073 O\n0.008440 0.230189 0.003280 O\n0.004853 0.000025 0.741537 O\n0.994029 0.446937 0.908312 O\n0.003320 0.715764 0.812218 O\n0.577111 0.290092 0.525850 O\n0.300677 0.724320 0.095444 O\n0.545977 0.536519 0.423182 O\n0.304965 0.298597 0.238846 O\n0.445049 0.728499 0.005791 O\n0.709068 0.264136 0.423164 O\n0.224008 0.003072 0.000532 O\n0.714223 0.439259 0.329875 O\n0.712233 0.985395 0.146717 O\n0.803235 0.812168 0.271250 O\n0.579595 0.293607 0.193005 O\n0.562003 0.570941 0.093469 O\n0.700787 0.268991 0.089717 O\n0.719527 0.434507 0.997210 O\n0.001372 0.719393 0.147273 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.7089914981942456,
"density_atomic": 0.07665131712696788,
"volume": 1069.7793994090457,
"volume_molar": 7.85653917730431,
"formula_full": "Ca12 Al12 Si6 H4 O48",
"formula_reduced": "Ca6Al6Si3(HO12)2",
"formula_anonymous": "A2B3C6D6E24",
"energy": -604.64600683,
"energy_per_atom": -7.373731790609757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.67000683,
"band_gap": 0.0115999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.109000Z",
"spacegroup": 1
}
]
}