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_stable&page=55",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=53",
"results": [
{
"id": "mp-1222681",
"created_at": "2022-09-04T14:39:41.048481Z",
"structure_string": "Li2 Cr1 Fe1 As2\n1.0\n3.927060 0.000000 0.000000\n0.000000 3.927060 0.000000\n0.000000 0.000000 6.131370\nLi Cr Fe As\n2 1 1 2\ndirect\n0.750000 0.250000 0.000000 Li\n0.250000 0.750000 0.000000 Li\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.750000 0.272322 As\n0.250000 0.250000 0.727678 As\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"As"
],
"chemical_system": "As-Cr-Fe-Li",
"density": 4.769055478422574,
"density_atomic": 0.06345394857882192,
"volume": 94.55676335960173,
"volume_molar": 9.49056897935887,
"formula_full": "Li2 Cr1 Fe1 As2",
"formula_reduced": "Li2CrFeAs2",
"formula_anonymous": "ABC2D2",
"energy": -32.9644709,
"energy_per_atom": -5.494078483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.9644709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0947028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.849000Z",
"spacegroup": 115
},
{
"id": "mp-866031",
"created_at": "2022-09-04T14:39:41.074277Z",
"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000000 2.960417 2.960417\n2.960417 0.000000 2.960417\n2.960417 2.960417 0.000000\nAl Fe Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Ir"
],
"chemical_system": "Al-Fe-Ir",
"density": 9.665035141862957,
"density_atomic": 0.07708525746849397,
"volume": 51.89059661161367,
"volume_molar": 7.812311922887913,
"formula_full": "Al2 Fe1 Ir1",
"formula_reduced": "Al2FeIr",
"formula_anonymous": "ABC2",
"energy": -27.52279088,
"energy_per_atom": -6.88069772,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.52279088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1129146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.851000Z",
"spacegroup": 225
},
{
"id": "mp-977200",
"created_at": "2022-09-04T14:39:41.078768Z",
"structure_string": "Na3 C1\n1.0\n0.000000 3.332555 3.332555\n3.332555 0.000000 3.332555\n3.332555 3.332555 0.000000\nNa C\n3 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"C"
],
"chemical_system": "C-Na",
"density": 1.8166235472093102,
"density_atomic": 0.05403784467208611,
"volume": 74.02219730029772,
"volume_molar": 11.14430228767212,
"formula_full": "Na3 C1",
"formula_reduced": "Na3C",
"formula_anonymous": "AB3",
"energy": -8.93819127,
"energy_per_atom": -2.2345478175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.93819127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9992935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.564000Z",
"spacegroup": 225
},
{
"id": "mp-973545",
"created_at": "2022-09-04T14:39:41.079494Z",
"structure_string": "Ga6 Te2\n1.0\n3.197061 -5.537472 0.000000\n3.197061 5.537472 0.000000\n0.000000 0.000000 5.261895\nGa Te\n6 2\ndirect\n0.158407 0.316814 0.250000 Ga\n0.683186 0.841593 0.250000 Ga\n0.158407 0.841593 0.250000 Ga\n0.841593 0.683186 0.750000 Ga\n0.316814 0.158407 0.750000 Ga\n0.841593 0.158407 0.750000 Ga\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Te"
],
"chemical_system": "Ga-Te",
"density": 6.003113592464792,
"density_atomic": 0.04293933831746446,
"volume": 186.30934507777937,
"volume_molar": 14.024763762022507,
"formula_full": "Ga6 Te2",
"formula_reduced": "Ga3Te",
"formula_anonymous": "AB3",
"energy": -25.09392729,
"energy_per_atom": -3.13674091125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.24992729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.233000Z",
"spacegroup": 194
},
{
"id": "mp-866163",
"created_at": "2022-09-04T14:39:41.079557Z",
"structure_string": "Y1 In1 Rh2\n1.0\n0.000000 3.336326 3.336326\n3.336326 0.000000 3.336326\n3.336326 3.336326 0.000000\nY In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"In",
"Rh"
],
"chemical_system": "In-Rh-Y",
"density": 9.155973491046584,
"density_atomic": 0.053854817168273554,
"volume": 74.27376435986571,
"volume_molar": 11.182176593754566,
"formula_full": "Y1 In1 Rh2",
"formula_reduced": "YInRh2",
"formula_anonymous": "ABC2",
"energy": -26.86935392,
"energy_per_atom": -6.71733848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.86935392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.902000Z",
"spacegroup": 225
},
{
"id": "mp-1245468",
"created_at": "2022-09-04T14:39:41.089939Z",
"structure_string": "Ba3 C24 N18\n1.0\n14.780613 0.002775 0.000466\n-7.387904 12.796224 -0.000933\n0.000143 -0.000247 4.487205\nBa C N\n3 24 18\ndirect\n0.000000 0.000000 0.419720 Ba\n0.333347 0.666644 0.656152 Ba\n0.666653 0.333296 0.656152 Ba\n0.000000 0.628610 0.225814 C\n0.628596 0.999992 0.225834 C\n0.371404 0.371395 0.225834 C\n0.000000 0.720721 0.310874 C\n0.720670 0.999982 0.310852 C\n0.279330 0.279312 0.310852 C\n0.095474 0.631248 0.184177 C\n0.535773 0.904506 0.184188 C\n0.368751 0.464249 0.184170 C\n0.904526 0.535774 0.184177 C\n0.631249 0.095497 0.184170 C\n0.464227 0.368732 0.184188 C\n0.709371 0.709385 0.745494 C\n0.000000 0.290638 0.745478 C\n0.290629 0.000013 0.745494 C\n0.797945 0.797965 0.851078 C\n0.000000 0.202045 0.851077 C\n0.202055 0.000020 0.851078 C\n0.617213 0.711732 0.690759 C\n0.094501 0.382793 0.690742 C\n0.288278 0.905475 0.690739 C\n0.382787 0.094518 0.690759 C\n0.711722 0.617197 0.690739 C\n0.905499 0.288293 0.690742 C\n0.000000 0.796995 0.383023 N\n0.796924 0.999994 0.382957 N\n0.203076 0.203070 0.382957 N\n0.176462 0.635510 0.150895 N\n0.459044 0.823519 0.150876 N\n0.364485 0.541004 0.150858 N\n0.823538 0.459048 0.150895 N\n0.635515 0.176518 0.150858 N\n0.540956 0.364474 0.150876 N\n0.873237 0.873237 0.935254 N\n0.000000 0.126743 0.935265 N\n0.126763 0.999999 0.935254 N\n0.539518 0.712051 0.643541 N\n0.172543 0.460458 0.643568 N\n0.287927 0.827414 0.643522 N\n0.460482 0.172533 0.643541 N\n0.712073 0.539487 0.643522 N\n0.827457 0.287917 0.643568 N\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"C",
"N"
],
"chemical_system": "Ba-C-N",
"density": 1.863169010965764,
"density_atomic": 0.053017012517687506,
"volume": 848.7841517849978,
"volume_molar": 11.358883637569914,
"formula_full": "Ba3 C24 N18",
"formula_reduced": "Ba(C4N3)2",
"formula_anonymous": "AB6C8",
"energy": -378.70011874,
"energy_per_atom": -8.415558194222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.20211874,
"band_gap": 3.5051,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.277000Z",
"spacegroup": 157
},
{
"id": "mp-1182606",
"created_at": "2022-09-04T14:39:41.091304Z",
"structure_string": "Mo16 N12 O62\n1.0\n11.988833 0.000000 0.000000\n0.000000 9.959209 0.000000\n0.000000 5.474293 14.730089\nMo N O\n16 12 62\ndirect\n0.460377 0.877933 0.428838 Mo\n0.960377 0.122067 0.071162 Mo\n0.539623 0.122067 0.571162 Mo\n0.039623 0.877933 0.928838 Mo\n0.744812 0.916193 0.462055 Mo\n0.244812 0.083807 0.037945 Mo\n0.255188 0.083807 0.537945 Mo\n0.755188 0.916193 0.962055 Mo\n0.625420 0.578155 0.541152 Mo\n0.125420 0.421845 0.958848 Mo\n0.374580 0.421845 0.458848 Mo\n0.874580 0.578155 0.041152 Mo\n0.412246 0.775152 0.655345 Mo\n0.912246 0.224848 0.844655 Mo\n0.587754 0.224848 0.344655 Mo\n0.087754 0.775152 0.155345 Mo\n0.000980 0.772104 0.696793 N\n0.500980 0.227896 0.803207 N\n0.999020 0.227896 0.303207 N\n0.499020 0.772104 0.196793 N\n0.091181 0.726124 0.460117 N\n0.591181 0.273876 0.039883 N\n0.908819 0.273876 0.539883 N\n0.408819 0.726124 0.960117 N\n0.707296 0.828634 0.798295 N\n0.207296 0.171366 0.701705 N\n0.292704 0.171366 0.201705 N\n0.792704 0.828634 0.298295 N\n0.489820 0.734663 0.559196 O\n0.989820 0.265337 0.940804 O\n0.510180 0.265337 0.440804 O\n0.010180 0.734663 0.059196 O\n0.630003 0.032745 0.484609 O\n0.130003 0.967255 0.015391 O\n0.369997 0.967255 0.515391 O\n0.869997 0.032745 0.984609 O\n0.592161 0.796161 0.413435 O\n0.092161 0.203839 0.086565 O\n0.407839 0.203839 0.586565 O\n0.907839 0.796161 0.913435 O\n0.357576 0.803873 0.384686 O\n0.857576 0.196127 0.115314 O\n0.642424 0.196127 0.615314 O\n0.142424 0.803873 0.884686 O\n0.729040 0.746382 0.551875 O\n0.229040 0.253618 0.948125 O\n0.270960 0.253618 0.448125 O\n0.770960 0.746382 0.051875 O\n0.867202 0.981262 0.486466 O\n0.367202 0.018738 0.013534 O\n0.132798 0.018738 0.513534 O\n0.632798 0.981262 0.986466 O\n0.820177 0.796416 0.378573 O\n0.320177 0.203584 0.121427 O\n0.179823 0.203584 0.621427 O\n0.679823 0.796416 0.878573 O\n0.632403 0.480123 0.654824 O\n0.132403 0.519877 0.845176 O\n0.367597 0.519877 0.345176 O\n0.867597 0.480123 0.154824 O\n0.732431 0.518039 0.491003 O\n0.232431 0.481961 0.008997 O\n0.267569 0.481961 0.508997 O\n0.767569 0.518039 0.991003 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.469030 0.631522 0.764742 O\n0.969030 0.368478 0.735258 O\n0.530970 0.368478 0.235258 O\n0.030970 0.631522 0.264742 O\n0.517252 0.940802 0.655807 O\n0.017252 0.059198 0.844193 O\n0.482748 0.059198 0.344193 O\n0.982748 0.940802 0.155807 O\n0.275786 0.970785 0.676105 O\n0.775786 0.029215 0.823895 O\n0.724214 0.029215 0.323895 O\n0.224214 0.970785 0.176105 O\n0.277343 0.718605 0.656989 O\n0.777343 0.281395 0.843011 O\n0.722657 0.281395 0.343011 O\n0.222657 0.718605 0.156989 O\n0.763432 0.948628 0.763333 O\n0.263432 0.051372 0.736667 O\n0.236568 0.051372 0.236667 O\n0.736568 0.948628 0.263333 O\n0.928285 0.484684 0.677277 O\n0.428285 0.515316 0.822723 O\n0.071715 0.515316 0.322723 O\n0.571715 0.484684 0.177277 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 2.544568498506526,
"density_atomic": 0.051172352338092336,
"volume": 1758.7622199850414,
"volume_molar": 11.76834850235556,
"formula_full": "Mo16 N12 O62",
"formula_reduced": "Mo8N6O31",
"formula_anonymous": "A6B8C31",
"energy": -618.16430249,
"energy_per_atom": -6.868492249888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.95030249,
"band_gap": 0.1728,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5456052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.196000Z",
"spacegroup": 14
},
{
"id": "mp-1095675",
"created_at": "2022-09-04T14:39:41.186332Z",
"structure_string": "Ce4 As4 S4\n1.0\n3.941659 0.000000 0.000000\n0.000000 3.950959 0.000000\n0.000000 0.000000 17.083647\nCe As S\n4 4 4\ndirect\n0.781939 0.250000 0.854403 Ce\n0.718061 0.250000 0.354403 Ce\n0.218061 0.750000 0.145597 Ce\n0.281939 0.750000 0.645597 Ce\n0.779080 0.750000 0.501385 As\n0.720920 0.750000 0.001385 As\n0.220920 0.250000 0.498615 As\n0.279080 0.250000 0.998615 As\n0.782007 0.250000 0.684512 S\n0.717993 0.250000 0.184512 S\n0.217993 0.750000 0.315488 S\n0.282007 0.750000 0.815488 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"As",
"S"
],
"chemical_system": "As-Ce-S",
"density": 6.169134543445111,
"density_atomic": 0.045104418084848386,
"volume": 266.0493253105748,
"volume_molar": 13.3515540510276,
"formula_full": "Ce4 As4 S4",
"formula_reduced": "CeAsS",
"formula_anonymous": "ABC",
"energy": -79.97993564,
"energy_per_atom": -6.664994636666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.96793564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0188409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.828000Z",
"spacegroup": 62
},
{
"id": "mp-1182523",
"created_at": "2022-09-04T14:39:41.077289Z",
"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n9.554165 0.074404 0.000000\n-0.983863 7.294536 0.000000\n0.000000 0.000000 9.990470\nCu H C N O\n2 28 8 8 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.802993 0.052573 0.345470 H\n0.697007 0.947427 0.845470 H\n0.612946 0.816511 0.029089 H\n0.647920 0.478514 0.131950 H\n0.852080 0.521486 0.631950 H\n0.352080 0.521486 0.868050 H\n0.147920 0.478514 0.368050 H\n0.075158 0.799881 0.259795 H\n0.424842 0.200119 0.759795 H\n0.924842 0.200119 0.740205 H\n0.197007 0.947427 0.654530 H\n0.302993 0.052573 0.154530 H\n0.358279 0.375583 0.495763 H\n0.141721 0.624417 0.995763 H\n0.641721 0.624417 0.504237 H\n0.858279 0.375583 0.004237 H\n0.604371 0.342077 0.447412 H\n0.513715 0.248808 0.325440 H\n0.395629 0.657923 0.552588 H\n0.104371 0.342077 0.052588 H\n0.986285 0.751192 0.825440 H\n0.887054 0.183489 0.529089 H\n0.013715 0.248808 0.174560 H\n0.486285 0.751192 0.674560 H\n0.112946 0.816511 0.470911 H\n0.387054 0.183489 0.970911 H\n0.575158 0.799881 0.240205 H\n0.895629 0.657923 0.947412 H\n0.246772 0.967264 0.233473 C\n0.253228 0.032736 0.733473 C\n0.753228 0.032736 0.766527 C\n0.835969 0.573656 0.531097 C\n0.335969 0.573656 0.968903 C\n0.164031 0.426344 0.468903 C\n0.664031 0.426344 0.031097 C\n0.746772 0.967264 0.266527 C\n0.547724 0.740878 0.961849 N\n0.928663 0.688935 0.469488 N\n0.571337 0.311065 0.969488 N\n0.952276 0.259122 0.461849 N\n0.428663 0.688935 0.030512 N\n0.047724 0.740878 0.538151 N\n0.452276 0.259122 0.038151 N\n0.071337 0.311065 0.530512 N\n0.020501 0.249648 0.076784 O\n0.979499 0.750352 0.923216 O\n0.479499 0.750352 0.576784 O\n0.520501 0.249648 0.423216 O\n0.701795 0.531257 0.476600 O\n0.714491 0.034911 0.649855 O\n0.298205 0.468743 0.523400 O\n0.201795 0.531257 0.023400 O\n0.785509 0.965089 0.149855 O\n0.127985 0.868778 0.186975 O\n0.214491 0.034911 0.850145 O\n0.285509 0.965089 0.350145 O\n0.627985 0.868778 0.313025 O\n0.872015 0.131222 0.813025 O\n0.372015 0.131222 0.686975 O\n0.798205 0.468743 0.976600 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.475770532229451,
"density_atomic": 0.08895276079427208,
"volume": 696.999165021895,
"volume_molar": 6.770043679619872,
"formula_full": "Cu2 H28 C8 N8 O16",
"formula_reduced": "CuH14C4(NO2)4",
"formula_anonymous": "AB4C4D8E14",
"energy": -361.75860588,
"energy_per_atom": -5.834816223870968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.87860588,
"band_gap": 0.7148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 14
},
{
"id": "mp-1187501",
"created_at": "2022-09-04T14:39:41.082857Z",
"structure_string": "Tl2 H2\n1.0\n1.945546 -3.369785 0.000000\n1.945546 3.369785 0.000000\n0.000000 0.000000 6.568390\nTl H\n2 2\ndirect\n0.666667 0.333333 0.868892 Tl\n0.333333 0.666667 0.368892 Tl\n0.666667 0.333333 0.506108 H\n0.333333 0.666667 0.006108 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"H"
],
"chemical_system": "H-Tl",
"density": 7.920058450309249,
"density_atomic": 0.046443759560215306,
"volume": 86.1256719498325,
"volume_molar": 12.966522988286872,
"formula_full": "Tl2 H2",
"formula_reduced": "TlH",
"formula_anonymous": "AB",
"energy": -10.0831923,
"energy_per_atom": -2.520798075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.7251923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.156000Z",
"spacegroup": 186
},
{
"id": "mp-1080556",
"created_at": "2022-09-04T14:39:41.086069Z",
"structure_string": "Eu2 Ni2 Ge4\n1.0\n2.156801 -8.490597 0.000000\n2.156801 8.490597 0.000000\n0.000000 0.000000 4.184998\nEu Ni Ge\n2 2 4\ndirect\n0.892147 0.107853 0.750000 Eu\n0.107853 0.892147 0.250000 Eu\n0.681031 0.318969 0.750000 Ni\n0.318969 0.681031 0.250000 Ni\n0.543731 0.456269 0.750000 Ge\n0.456269 0.543731 0.250000 Ge\n0.249553 0.750447 0.750000 Ge\n0.750447 0.249553 0.250000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"Ge"
],
"chemical_system": "Eu-Ge-Ni",
"density": 7.712215604705779,
"density_atomic": 0.05219350139553392,
"volume": 153.2757869485365,
"volume_molar": 11.538104551298222,
"formula_full": "Eu2 Ni2 Ge4",
"formula_reduced": "EuNiGe2",
"formula_anonymous": "ABC2",
"energy": -55.4753801,
"energy_per_atom": -6.9344225125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.4753801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.6705012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.937000Z",
"spacegroup": 63
},
{
"id": "mp-1198486",
"created_at": "2022-09-04T14:39:38.947014Z",
"structure_string": "Yb10 B4 O12 F18\n1.0\n3.128924 10.443158 0.000000\n-3.128924 10.443158 0.000000\n0.000000 0.919556 8.255662\nYb B O F\n10 4 12 18\ndirect\n0.842714 0.586217 0.685767 Yb\n0.413783 0.157286 0.814233 Yb\n0.157286 0.413783 0.314233 Yb\n0.586217 0.842714 0.185767 Yb\n0.030064 0.216422 0.106407 Yb\n0.783578 0.969936 0.393593 Yb\n0.969936 0.783578 0.893593 Yb\n0.216422 0.030064 0.606407 Yb\n0.673417 0.326583 0.750000 Yb\n0.326583 0.673417 0.250000 Yb\n0.549981 0.632759 0.945827 B\n0.367241 0.450019 0.554173 B\n0.450019 0.367241 0.054173 B\n0.632759 0.549981 0.445827 B\n0.362670 0.807627 0.049568 O\n0.192373 0.637330 0.450432 O\n0.637330 0.192373 0.950432 O\n0.807627 0.362670 0.549568 O\n0.681477 0.631146 0.954195 O\n0.368854 0.318523 0.545805 O\n0.318523 0.368854 0.045805 O\n0.631146 0.681477 0.454195 O\n0.681501 0.491945 0.281587 O\n0.508055 0.318499 0.218413 O\n0.318499 0.508055 0.718413 O\n0.491945 0.681501 0.781587 O\n0.118219 0.303028 0.526828 F\n0.696972 0.881781 0.973172 F\n0.881781 0.696972 0.473172 F\n0.303028 0.118219 0.026828 F\n0.015677 0.262971 0.819698 F\n0.737029 0.984323 0.680302 F\n0.984323 0.737029 0.180302 F\n0.262971 0.015677 0.319698 F\n0.009378 0.990622 0.750000 F\n0.990622 0.009378 0.250000 F\n0.482931 0.936617 0.687864 F\n0.063383 0.517069 0.812136 F\n0.517069 0.063383 0.312136 F\n0.936617 0.482931 0.187864 F\n0.683704 0.408462 0.995038 F\n0.591538 0.316296 0.504962 F\n0.316296 0.591538 0.004962 F\n0.408462 0.683704 0.495038 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Yb",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Yb",
"density": 7.102355087817738,
"density_atomic": 0.08155374589594018,
"volume": 539.5215083822454,
"volume_molar": 7.384260151194095,
"formula_full": "Yb10 B4 O12 F18",
"formula_reduced": "Yb5B2(O2F3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -281.46146343,
"energy_per_atom": -6.396851441590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.90146343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0004664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.752000Z",
"spacegroup": 15
}
]
}