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=43",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=41",
"results": [
{
"id": "mp-1208239",
"created_at": "2022-09-04T14:39:28.035337Z",
"structure_string": "Ti10 Cu2 Sn6\n1.0\n4.112735 -7.123466 0.000000\n4.112735 7.123466 0.000000\n0.000000 0.000000 5.538061\nTi Cu Sn\n10 2 6\ndirect\n0.269915 0.000000 0.750000 Ti\n0.730085 0.000000 0.250000 Ti\n0.000000 0.269915 0.750000 Ti\n0.000000 0.730085 0.250000 Ti\n0.730085 0.730085 0.750000 Ti\n0.269915 0.269915 0.250000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.617654 0.000000 0.750000 Sn\n0.382346 0.000000 0.250000 Sn\n0.000000 0.617654 0.750000 Sn\n0.000000 0.382346 0.250000 Sn\n0.382346 0.382346 0.750000 Sn\n0.617654 0.617654 0.250000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Ti",
"density": 6.744689222440688,
"density_atomic": 0.055470578039860295,
"volume": 324.49634808322133,
"volume_molar": 10.856459357017306,
"formula_full": "Ti10 Cu2 Sn6",
"formula_reduced": "Ti5CuSn3",
"formula_anonymous": "AB3C5",
"energy": -117.47290787,
"energy_per_atom": -6.5262726594444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.47290787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1700724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.915000Z",
"spacegroup": 193
},
{
"id": "mp-1207889",
"created_at": "2022-09-04T14:39:28.041511Z",
"structure_string": "W12 I24\n1.0\n6.423658 -8.691645 0.000000\n6.423658 8.691645 0.000000\n0.000000 0.000000 12.939533\nW I\n12 24\ndirect\n0.891003 0.108997 0.000000 W\n0.108997 0.891003 0.000000 W\n0.608997 0.391003 0.500000 W\n0.391003 0.608997 0.500000 W\n0.433524 0.433524 0.368915 W\n0.566476 0.566476 0.631085 W\n0.066476 0.066476 0.868915 W\n0.933524 0.933524 0.131085 W\n0.132038 0.132038 0.066144 W\n0.867962 0.867962 0.933856 W\n0.367962 0.367962 0.566144 W\n0.632038 0.632038 0.433856 W\n0.727598 0.272402 0.000000 I\n0.272402 0.727598 0.000000 I\n0.772402 0.227598 0.500000 I\n0.227598 0.772402 0.500000 I\n0.955771 0.183917 0.207023 I\n0.044229 0.816083 0.792977 I\n0.544229 0.316083 0.707023 I\n0.683917 0.455771 0.292977 I\n0.455771 0.683917 0.292977 I\n0.316083 0.544229 0.707023 I\n0.816083 0.044229 0.792977 I\n0.183917 0.955771 0.207023 I\n0.342707 0.342707 0.158810 I\n0.657293 0.657293 0.841190 I\n0.157293 0.157293 0.658810 I\n0.842707 0.842707 0.341190 I\n0.905472 0.677294 0.068962 I\n0.094528 0.322706 0.931038 I\n0.594528 0.822706 0.568962 I\n0.177294 0.405472 0.431038 I\n0.405472 0.177294 0.431038 I\n0.822706 0.594528 0.568962 I\n0.322706 0.094528 0.931038 I\n0.677294 0.905472 0.068962 I\n",
"nsites": 36,
"nelements": 2,
"elements": [
"W",
"I"
],
"chemical_system": "I-W",
"density": 6.035638716896744,
"density_atomic": 0.024915494557500053,
"volume": 1444.8840225474592,
"volume_molar": 24.170263793488367,
"formula_full": "W12 I24",
"formula_reduced": "WI2",
"formula_anonymous": "AB2",
"energy": -208.70328642,
"energy_per_atom": -5.797313511666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.60728642,
"band_gap": 1.9578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.981000Z",
"spacegroup": 64
},
{
"id": "mp-978790",
"created_at": "2022-09-04T14:39:28.057354Z",
"structure_string": "Sm3 Ag1\n1.0\n-2.360920 2.360920 5.158550\n2.360920 -2.360920 5.158550\n2.360920 2.360920 -5.158550\nSm Ag\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Ag"
],
"chemical_system": "Ag-Sm",
"density": 8.069943261145738,
"density_atomic": 0.03477841722050638,
"volume": 115.01385973486688,
"volume_molar": 17.315741316856617,
"formula_full": "Sm3 Ag1",
"formula_reduced": "Sm3Ag",
"formula_anonymous": "AB3",
"energy": -16.91742199,
"energy_per_atom": -4.2293554975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.91742199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.008000Z",
"spacegroup": 139
},
{
"id": "mp-1204234",
"created_at": "2022-09-04T14:39:28.122930Z",
"structure_string": "Mn2 P4 H18 C4 N2 O14\n1.0\n-3.394451 -4.512079 0.311223\n-3.394451 4.512079 0.311223\n-0.074387 0.000000 -13.114556\nMn P H C N O\n2 4 18 4 2 14\ndirect\n0.730559 0.657743 0.242893 Mn\n0.657743 0.730559 0.742893 Mn\n0.333340 0.049467 0.279014 P\n0.049467 0.333340 0.779014 P\n0.832376 0.557857 0.506354 P\n0.557857 0.832376 0.006354 P\n0.525328 0.885195 0.461673 H\n0.885195 0.525328 0.961673 H\n0.476980 0.055890 0.561076 H\n0.055890 0.476980 0.061076 H\n0.186028 0.593616 0.227495 H\n0.593616 0.186028 0.727495 H\n0.021438 0.307866 0.213790 H\n0.307866 0.021438 0.713790 H\n0.165761 0.590223 0.612537 H\n0.590223 0.165761 0.112537 H\n0.156468 0.025097 0.439351 H\n0.025097 0.156468 0.939351 H\n0.352976 0.329797 0.432407 H\n0.329797 0.352976 0.932407 H\n0.893044 0.159693 0.540404 H\n0.159693 0.893044 0.040404 H\n0.849624 0.191155 0.407279 H\n0.191155 0.849624 0.907279 H\n0.335869 0.133259 0.417055 C\n0.133259 0.335869 0.917055 C\n0.782334 0.223144 0.482169 C\n0.223144 0.782334 0.982169 C\n0.524730 0.063918 0.483964 N\n0.063918 0.524730 0.983964 N\n0.026974 0.477729 0.194711 O\n0.477729 0.026974 0.694711 O\n0.061798 0.008736 0.240228 O\n0.008736 0.061798 0.740228 O\n0.414289 0.809913 0.274751 O\n0.809913 0.414289 0.774751 O\n0.510752 0.256966 0.226149 O\n0.256966 0.510752 0.726149 O\n0.117933 0.643024 0.543177 O\n0.643024 0.117933 0.043177 O\n0.804089 0.672527 0.406388 O\n0.672527 0.804089 0.906388 O\n0.667623 0.609073 0.586992 O\n0.609073 0.667623 0.086992 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Mn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-P",
"density": 2.280355422396855,
"density_atomic": 0.1094704879073271,
"volume": 401.93481221394086,
"volume_molar": 5.501154580673907,
"formula_full": "Mn2 P4 H18 C4 N2 O14",
"formula_reduced": "MnP2H9C2NO7",
"formula_anonymous": "ABC2D2E7F9",
"energy": -281.84058765,
"energy_per_atom": -6.405467901136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.16458765,
"band_gap": 4.3048,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.233000Z",
"spacegroup": 9
},
{
"id": "mp-1178583",
"created_at": "2022-09-04T14:39:28.017055Z",
"structure_string": "Cs12 Dy4 O12\n1.0\n15.108390 0.000000 0.000000\n0.000000 7.564642 0.000000\n0.000000 3.582903 7.133958\nCs Dy O\n12 4 12\ndirect\n0.954531 0.485730 0.273085 Cs\n0.688245 0.409117 0.466221 Cs\n0.197499 0.638314 0.080242 Cs\n0.545469 0.985730 0.273085 Cs\n0.811755 0.909117 0.466221 Cs\n0.302501 0.138314 0.080242 Cs\n0.802501 0.361686 0.919758 Cs\n0.311755 0.590883 0.533779 Cs\n0.045469 0.514270 0.726915 Cs\n0.697499 0.861686 0.919758 Cs\n0.188245 0.090883 0.533779 Cs\n0.454531 0.014270 0.726915 Cs\n0.440444 0.512272 0.163617 Dy\n0.059556 0.012272 0.163617 Dy\n0.559556 0.487728 0.836383 Dy\n0.940444 0.987728 0.836383 Dy\n0.582477 0.462174 0.117829 O\n0.865175 0.230919 0.637114 O\n0.917523 0.962174 0.117829 O\n0.634825 0.730919 0.637114 O\n0.594986 0.224175 0.817207 O\n0.905014 0.724175 0.817207 O\n0.405014 0.775825 0.182793 O\n0.094986 0.275825 0.182793 O\n0.134825 0.769081 0.362886 O\n0.417523 0.537826 0.882171 O\n0.365175 0.269081 0.362886 O\n0.082477 0.037826 0.882171 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Dy",
"O"
],
"chemical_system": "Cs-Dy-O",
"density": 4.962976801804037,
"density_atomic": 0.03434163093090549,
"volume": 815.33693191029,
"volume_molar": 17.535977752822507,
"formula_full": "Cs12 Dy4 O12",
"formula_reduced": "Cs3DyO3",
"formula_anonymous": "AB3C3",
"energy": -150.09546583,
"energy_per_atom": -5.360552351071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.85146583,
"band_gap": 2.0884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.789000Z",
"spacegroup": 14
},
{
"id": "mp-2694",
"created_at": "2022-09-04T14:39:28.017838Z",
"structure_string": "La2 Al4\n1.0\n0.000000 4.071594 4.071594\n4.071594 0.000000 4.071594\n4.071594 4.071594 0.000000\nLa Al\n2 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 La\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Al"
],
"chemical_system": "Al-La",
"density": 4.7447912428416785,
"density_atomic": 0.04444550627757685,
"volume": 134.99677475891534,
"volume_molar": 13.549492995736722,
"formula_full": "La2 Al4",
"formula_reduced": "LaAl2",
"formula_anonymous": "AB2",
"energy": -27.8605497,
"energy_per_atom": -4.64342495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.8605497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.994000Z",
"spacegroup": 227
},
{
"id": "mp-680178",
"created_at": "2022-09-04T14:39:28.020320Z",
"structure_string": "In80 Br112\n1.0\n13.431636 0.000000 0.000000\n0.000000 13.431636 0.000000\n0.000000 0.000000 38.233156\nIn Br\n80 112\ndirect\n0.995308 0.038926 0.669086 In\n0.832127 0.283665 0.442680 In\n0.256482 0.256482 0.000000 In\n0.970052 0.578668 0.193517 In\n0.495308 0.461074 0.080914 In\n0.532682 0.827479 0.690864 In\n0.739902 0.993784 0.248302 In\n0.827479 0.532682 0.309136 In\n0.290337 0.995161 0.917543 In\n0.917770 0.718431 0.306882 In\n0.032682 0.672521 0.059136 In\n0.260098 0.006216 0.748302 In\n0.454607 0.236830 0.825248 In\n0.672521 0.032682 0.940864 In\n0.236830 0.454607 0.174752 In\n0.736830 0.045393 0.575248 In\n0.332127 0.216335 0.307320 In\n0.045393 0.736830 0.424752 In\n0.764662 0.799351 0.075051 In\n0.029948 0.421332 0.693517 In\n0.709663 0.004839 0.417543 In\n0.506216 0.239902 0.498302 In\n0.760098 0.493784 0.001698 In\n0.995161 0.290337 0.082457 In\n0.082230 0.281569 0.806882 In\n0.783665 0.667873 0.192680 In\n0.967318 0.327479 0.559136 In\n0.578668 0.970052 0.806483 In\n0.667873 0.783665 0.807320 In\n0.421332 0.029948 0.306483 In\n0.961074 0.004692 0.830914 In\n0.493784 0.760098 0.998302 In\n0.235338 0.200649 0.575051 In\n0.283665 0.832127 0.557320 In\n0.172521 0.467318 0.809136 In\n0.954607 0.263170 0.924752 In\n0.993784 0.739902 0.751698 In\n0.461074 0.495308 0.919086 In\n0.529948 0.078668 0.056483 In\n0.504839 0.790337 0.167543 In\n0.243518 0.756482 0.250000 In\n0.467318 0.172521 0.190864 In\n0.990850 0.990850 0.000000 In\n0.239902 0.506216 0.501698 In\n0.538926 0.504692 0.419086 In\n0.078668 0.529948 0.943517 In\n0.763170 0.545393 0.674752 In\n0.756482 0.243518 0.750000 In\n0.495161 0.209663 0.667543 In\n0.004839 0.709663 0.582457 In\n0.509150 0.490850 0.250000 In\n0.216335 0.332127 0.692680 In\n0.004692 0.961074 0.169086 In\n0.009150 0.009150 0.500000 In\n0.200649 0.235338 0.424949 In\n0.790337 0.504839 0.832457 In\n0.490850 0.509150 0.750000 In\n0.264662 0.700649 0.674949 In\n0.263170 0.954607 0.075248 In\n0.209663 0.495161 0.332457 In\n0.582230 0.218431 0.943118 In\n0.718431 0.917770 0.693118 In\n0.299351 0.735338 0.825051 In\n0.921332 0.470052 0.443517 In\n0.781569 0.417770 0.556882 In\n0.799351 0.764662 0.924949 In\n0.167873 0.716335 0.942680 In\n0.218431 0.582230 0.056882 In\n0.545393 0.763170 0.325248 In\n0.700649 0.264662 0.325051 In\n0.281569 0.082230 0.193118 In\n0.735338 0.299351 0.174949 In\n0.743518 0.743518 0.500000 In\n0.006216 0.260098 0.251698 In\n0.470052 0.921332 0.556483 In\n0.038926 0.995308 0.330914 In\n0.327479 0.967318 0.440864 In\n0.504692 0.538926 0.580914 In\n0.417770 0.781569 0.443118 In\n0.716335 0.167873 0.057320 In\n0.352873 0.423554 0.656108 Br\n0.453672 0.926005 0.248551 Br\n0.094625 0.724972 0.337187 Br\n0.426005 0.046328 0.998551 Br\n0.873185 0.878374 0.450209 Br\n0.622552 0.627988 0.049796 Br\n0.427082 0.793025 0.748364 Br\n0.610760 0.086785 0.156660 Br\n0.024088 0.604498 0.668999 Br\n0.855240 0.827457 0.656191 Br\n0.856438 0.027927 0.916749 Br\n0.222947 0.154612 0.662830 Br\n0.889240 0.586785 0.093340 Br\n0.544122 0.326273 0.998982 Br\n0.046328 0.426005 0.001449 Br\n0.672543 0.355240 0.906191 Br\n0.208066 0.825913 0.997936 Br\n0.621626 0.373185 0.700209 Br\n0.173727 0.044122 0.248982 Br\n0.355240 0.672543 0.093809 Br\n0.413215 0.110760 0.406660 Br\n0.546328 0.073995 0.748551 Br\n0.673727 0.455878 0.501018 Br\n0.643562 0.527927 0.333251 Br\n0.604498 0.024088 0.331001 Br\n0.654612 0.277053 0.412830 Br\n0.576446 0.647127 0.843892 Br\n0.972073 0.143562 0.583251 Br\n0.076446 0.852873 0.906108 Br\n0.887856 0.334090 0.658950 Br\n0.895502 0.524088 0.918999 Br\n0.826273 0.955878 0.748982 Br\n0.373185 0.621626 0.299791 Br\n0.275028 0.905375 0.162813 Br\n0.927082 0.706975 0.001636 Br\n0.594625 0.775028 0.412813 Br\n0.387856 0.165910 0.091050 Br\n0.206975 0.572918 0.751636 Br\n0.722947 0.345388 0.087169 Br\n0.378374 0.626815 0.200209 Br\n0.144760 0.172543 0.156191 Br\n0.293025 0.072918 0.498364 Br\n0.112144 0.665910 0.158950 Br\n0.527927 0.643562 0.666749 Br\n0.389240 0.913215 0.656660 Br\n0.345388 0.722947 0.912830 Br\n0.327457 0.644760 0.406191 Br\n0.724972 0.094625 0.662813 Br\n0.104498 0.475912 0.418999 Br\n0.027927 0.856438 0.083251 Br\n0.325913 0.291934 0.747936 Br\n0.524088 0.895502 0.081001 Br\n0.791934 0.174087 0.497936 Br\n0.372012 0.377448 0.450204 Br\n0.852873 0.076446 0.093892 Br\n0.154612 0.222947 0.337170 Br\n0.644760 0.327457 0.593809 Br\n0.674087 0.708066 0.247936 Br\n0.127988 0.877448 0.799796 Br\n0.834090 0.612144 0.408950 Br\n0.647127 0.576446 0.156108 Br\n0.044122 0.173727 0.751018 Br\n0.224972 0.405375 0.087187 Br\n0.953672 0.573995 0.501449 Br\n0.073995 0.546328 0.251449 Br\n0.872012 0.122552 0.299796 Br\n0.174087 0.791934 0.502064 Br\n0.126815 0.121626 0.950209 Br\n0.825913 0.208066 0.002064 Br\n0.455878 0.673727 0.498982 Br\n0.926005 0.453672 0.751449 Br\n0.627988 0.622552 0.950204 Br\n0.827457 0.855240 0.343809 Br\n0.665910 0.112144 0.841050 Br\n0.706975 0.927082 0.998364 Br\n0.975912 0.395502 0.168999 Br\n0.845388 0.777053 0.837170 Br\n0.122552 0.872012 0.700204 Br\n0.913215 0.389240 0.343340 Br\n0.472073 0.356438 0.166749 Br\n0.356438 0.472073 0.833251 Br\n0.291934 0.325913 0.252064 Br\n0.377448 0.372012 0.549796 Br\n0.877448 0.127988 0.200204 Br\n0.147127 0.923554 0.593892 Br\n0.143562 0.972073 0.416749 Br\n0.072918 0.293025 0.501636 Br\n0.626815 0.378374 0.799791 Br\n0.572918 0.206975 0.248364 Br\n0.405375 0.224972 0.912813 Br\n0.955878 0.826273 0.251018 Br\n0.905375 0.275028 0.837187 Br\n0.775028 0.594625 0.587187 Br\n0.586785 0.889240 0.906660 Br\n0.334090 0.887856 0.341050 Br\n0.923554 0.147127 0.406108 Br\n0.573995 0.953672 0.498551 Br\n0.277053 0.654612 0.587170 Br\n0.121626 0.126815 0.049791 Br\n0.172543 0.144760 0.843809 Br\n0.708066 0.674087 0.752064 Br\n0.878374 0.873185 0.549791 Br\n0.086785 0.610760 0.843340 Br\n0.475912 0.104498 0.581001 Br\n0.612144 0.834090 0.591050 Br\n0.395502 0.975912 0.831001 Br\n0.110760 0.413215 0.593340 Br\n0.793025 0.427082 0.251636 Br\n0.777053 0.845388 0.162830 Br\n0.165910 0.387856 0.908950 Br\n0.423554 0.352873 0.343892 Br\n0.326273 0.544122 0.001018 Br\n",
"nsites": 192,
"nelements": 2,
"elements": [
"In",
"Br"
],
"chemical_system": "Br-In",
"density": 4.365773587512112,
"density_atomic": 0.02783577082351664,
"volume": 6897.599539000071,
"volume_molar": 21.634539234359135,
"formula_full": "In80 Br112",
"formula_reduced": "In5Br7",
"formula_anonymous": "A5B7",
"energy": -603.85881764,
"energy_per_atom": -3.1450980085416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.05081764,
"band_gap": 2.0043,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.899000Z",
"spacegroup": 92
},
{
"id": "mp-1219246",
"created_at": "2022-09-04T14:39:28.023616Z",
"structure_string": "Sm2 Mn2 Al2 Fe13\n1.0\n4.234849 4.848683 0.000000\n-4.234849 4.848683 0.000000\n0.000000 1.159563 6.315702\nSm Mn Al Fe\n2 2 2 13\ndirect\n0.349180 0.349180 0.351128 Sm\n0.650820 0.650820 0.648872 Sm\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.100026 0.100026 0.105067 Al\n0.899974 0.899974 0.894933 Al\n0.659502 0.659502 0.152612 Fe\n0.660513 0.156235 0.659370 Fe\n0.156235 0.660513 0.659370 Fe\n0.340498 0.340498 0.847388 Fe\n0.339487 0.843765 0.340630 Fe\n0.843765 0.339487 0.340630 Fe\n0.707797 0.292203 0.000000 Fe\n0.290770 0.998589 0.712230 Fe\n0.001411 0.709230 0.287770 Fe\n0.709230 0.001411 0.287770 Fe\n0.998589 0.290770 0.712230 Fe\n0.292203 0.707797 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Sm",
"Mn",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Mn-Sm",
"density": 7.622216186496094,
"density_atomic": 0.07325550291333706,
"volume": 259.36618061959706,
"volume_molar": 8.220734989867355,
"formula_full": "Sm2 Mn2 Al2 Fe13",
"formula_reduced": "Sm2Mn2Al2Fe13",
"formula_anonymous": "A2B2C2D13",
"energy": -146.01935129,
"energy_per_atom": -7.685229015263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.01935129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.1367273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.793000Z",
"spacegroup": 12
},
{
"id": "mp-1393946",
"created_at": "2022-09-04T14:39:28.031660Z",
"structure_string": "Ca1 Cr4 S8\n1.0\n6.905350 -3.436754 0.000000\n6.905350 3.436754 0.000000\n5.194897 0.000000 5.701596\nCa Cr S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.262280 0.768363 0.768363 S\n0.231637 0.231637 0.737720 S\n0.737720 0.231637 0.231637 S\n0.231637 0.737720 0.231637 S\n0.267393 0.267393 0.267393 S\n0.732607 0.732607 0.732607 S\n0.768363 0.262280 0.768363 S\n0.768363 0.768363 0.262280 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"S"
],
"chemical_system": "Ca-Cr-S",
"density": 3.0961401850260537,
"density_atomic": 0.04803776274672209,
"volume": 270.6204297760946,
"volume_molar": 12.536264004948748,
"formula_full": "Ca1 Cr4 S8",
"formula_reduced": "Ca(CrS2)4",
"formula_anonymous": "AB4C8",
"energy": -88.77725059,
"energy_per_atom": -6.829019276153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.75325059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.942000Z",
"spacegroup": 166
},
{
"id": "mp-690684",
"created_at": "2022-09-04T14:39:28.037853Z",
"structure_string": "Na4 B2 H8 Cl2 O8\n1.0\n7.381750 0.000000 0.000000\n0.000000 7.381750 0.000000\n0.000000 0.000000 4.849484\nNa B H Cl O\n4 2 8 2 8\ndirect\n0.250000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 B\n0.500000 0.766429 0.935523 H\n0.500000 0.233571 0.935523 H\n0.266429 0.000000 0.935523 H\n0.733571 0.000000 0.935523 H\n0.000000 0.733571 0.064477 H\n0.000000 0.266429 0.064477 H\n0.233571 0.500000 0.064477 H\n0.766429 0.500000 0.064477 H\n0.500000 0.000000 0.260440 Cl\n0.000000 0.500000 0.739560 Cl\n0.500000 0.660983 0.812283 O\n0.500000 0.339017 0.812283 O\n0.160983 0.000000 0.812283 O\n0.839017 0.000000 0.812283 O\n0.000000 0.839017 0.187717 O\n0.000000 0.160983 0.187717 O\n0.339017 0.500000 0.187717 O\n0.660983 0.500000 0.187717 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Cl-H-Na-O",
"density": 2.0143038748413837,
"density_atomic": 0.09082325144840946,
"volume": 264.2495133928648,
"volume_molar": 6.630615689222238,
"formula_full": "Na4 B2 H8 Cl2 O8",
"formula_reduced": "Na2BH4ClO4",
"formula_anonymous": "ABC2D4E4",
"energy": -133.80741589,
"energy_per_atom": -5.575308995416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.08341589,
"band_gap": 4.583799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.039000Z",
"spacegroup": 129
},
{
"id": "mp-1234594",
"created_at": "2022-09-04T14:39:28.104911Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.088615 5.359103 6.736106\n3.190808 5.099159 -6.482460\n-6.014531 -0.217109 -6.490291\nMg Ag Pb O\n1 14 6 18\ndirect\n0.833368 0.117509 0.215700 Mg\n0.825468 0.172637 0.647363 Ag\n0.170280 0.334540 0.827575 Ag\n0.664536 0.834141 0.835222 Ag\n0.497263 0.995933 0.502142 Ag\n0.110737 0.892049 0.900596 Ag\n0.248955 0.729563 0.743098 Ag\n0.416838 0.590243 0.602570 Ag\n0.554007 0.432578 0.439600 Ag\n0.692332 0.327607 0.269049 Ag\n0.974493 0.063269 0.006956 Ag\n0.001447 0.497493 0.500436 Ag\n0.840814 0.686051 0.160406 Ag\n0.169212 0.832439 0.336711 Ag\n0.495114 0.506164 0.997668 Ag\n0.506246 0.160751 0.844019 Pb\n0.832745 0.491784 0.841146 Pb\n0.166874 0.160786 0.500965 Pb\n0.833186 0.818773 0.514267 Pb\n0.160202 0.489137 0.172724 Pb\n0.499135 0.833245 0.172137 Pb\n0.770988 0.219246 0.850259 O\n0.565720 0.434256 0.824284 O\n0.892168 0.105198 0.466147 O\n0.237370 0.146032 0.777825 O\n0.849418 0.765044 0.786519 O\n0.476336 0.886129 0.898139 O\n0.099711 0.508123 0.898881 O\n0.431666 0.178230 0.562538 O\n0.815619 0.545975 0.568315 O\n0.596261 0.116138 0.125062 O\n0.189375 0.434532 0.447836 O\n0.895150 0.483689 0.113295 O\n0.562165 0.810371 0.445265 O\n0.070596 0.206955 0.218093 O\n0.774129 0.867467 0.227815 O\n0.428926 0.556250 0.186431 O\n0.104296 0.888140 0.522691 O\n0.234846 0.772113 0.154816 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 8.100717287304853,
"density_atomic": 0.06206068376846069,
"volume": 628.417181890926,
"volume_molar": 9.703632629101744,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -186.46019856,
"energy_per_atom": -4.781030732307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.09419855999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.716000Z",
"spacegroup": 5
},
{
"id": "mp-758645",
"created_at": "2022-09-04T14:39:26.546488Z",
"structure_string": "Li9 Co13 O28\n1.0\n7.441192 0.000000 0.000000\n-2.118062 7.812526 0.000000\n-2.122350 -2.350497 7.928119\nLi Co O\n9 13 28\ndirect\n0.925218 0.273399 0.208092 Li\n0.584661 0.202466 0.293403 Li\n0.207351 0.135626 0.351500 Li\n0.288076 0.354459 0.131615 Li\n0.701352 0.649864 0.864033 Li\n0.000142 0.499309 0.996314 Li\n0.769622 0.871047 0.642760 Li\n0.086764 0.719846 0.792865 Li\n0.161445 0.933009 0.570943 Li\n0.716986 0.139730 0.860083 Co\n0.355106 0.073885 0.932921 Co\n0.070933 0.213606 0.790285 Co\n0.782660 0.350182 0.639100 Co\n0.432153 0.291978 0.719927 Co\n0.143605 0.429099 0.572415 Co\n0.499595 0.500515 0.499909 Co\n0.855601 0.568771 0.426086 Co\n0.569721 0.711377 0.281273 Co\n0.217595 0.649514 0.362044 Co\n0.927201 0.790420 0.211069 Co\n0.641521 0.923975 0.065177 Co\n0.280654 0.859641 0.141051 Co\n0.904122 0.002644 0.202399 O\n0.798735 0.124985 0.666665 O\n0.442456 0.067995 0.743419 O\n0.989023 0.247559 0.975217 O\n0.300958 0.090283 0.135696 O\n0.631367 0.154311 0.057010 O\n0.705520 0.372230 0.834855 O\n0.344457 0.301103 0.911898 O\n0.505366 0.271643 0.520308 O\n0.867166 0.344126 0.440739 O\n0.162178 0.202762 0.595922 O\n0.053235 0.437671 0.763759 O\n0.418926 0.511727 0.694837 O\n0.777239 0.586992 0.623516 O\n0.223870 0.413177 0.372827 O\n0.581120 0.484102 0.303816 O\n0.945653 0.560617 0.238050 O\n0.842703 0.793322 0.407287 O\n0.122538 0.657553 0.553197 O\n0.494461 0.727790 0.474578 O\n0.655595 0.699478 0.088602 O\n0.296045 0.631227 0.166316 O\n0.362417 0.845269 0.948174 O\n0.706616 0.917945 0.870044 O\n0.017226 0.753044 0.025821 O\n0.552754 0.932867 0.256988 O\n0.198662 0.878437 0.340202 O\n0.098699 0.991863 0.791955 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.599326682012672,
"density_atomic": 0.10848404194134524,
"volume": 460.8972813442351,
"volume_molar": 5.551176608312612,
"formula_full": "Li9 Co13 O28",
"formula_reduced": "Li9Co13O28",
"formula_anonymous": "A9B13C28",
"energy": -324.04876864000005,
"energy_per_atom": -6.480975372800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.51876864,
"band_gap": 0.0484,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.130000Z",
"spacegroup": 1
}
]
}