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=-energy_above_hull&page=47",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=45",
"results": [
{
"id": "mp-1203810",
"created_at": "2022-09-04T14:46:36.386328Z",
"structure_string": "Pr4 H4 S4 O20\n1.0\n4.558186 0.000000 0.000000\n0.000000 12.632055 0.000000\n-2.619537 0.000000 6.674542\nPr H S O\n4 4 4 20\ndirect\n0.338949 0.934453 0.698325 Pr\n0.338949 0.565547 0.198325 Pr\n0.661051 0.065547 0.301675 Pr\n0.661051 0.434453 0.801675 Pr\n0.306282 0.152212 0.537158 H\n0.306282 0.347788 0.037158 H\n0.693718 0.847788 0.462842 H\n0.693718 0.652212 0.962842 H\n0.095142 0.854944 0.112220 S\n0.095142 0.645056 0.612220 S\n0.904858 0.145056 0.887780 S\n0.904858 0.354944 0.387780 S\n0.804834 0.834851 0.939610 O\n0.804834 0.665149 0.439610 O\n0.195166 0.165149 0.060390 O\n0.195166 0.334851 0.560390 O\n0.302502 0.930481 0.050384 O\n0.302502 0.569519 0.550384 O\n0.697498 0.069519 0.949616 O\n0.697498 0.430481 0.449616 O\n0.270873 0.755506 0.182513 O\n0.270873 0.744494 0.682513 O\n0.729127 0.244494 0.817487 O\n0.729127 0.255506 0.317487 O\n0.029400 0.905321 0.280788 O\n0.029400 0.594679 0.780788 O\n0.970600 0.094679 0.719212 O\n0.970600 0.405321 0.219212 O\n0.266293 0.085018 0.462702 O\n0.266293 0.414982 0.962702 O\n0.733707 0.914982 0.537298 O\n0.733707 0.585018 0.037298 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Pr",
"H",
"S",
"O"
],
"chemical_system": "H-O-Pr-S",
"density": 4.389519327254038,
"density_atomic": 0.08326499441655293,
"volume": 384.3151641842717,
"volume_molar": 7.232500046625609,
"formula_full": "Pr4 H4 S4 O20",
"formula_reduced": "PrHSO5",
"formula_anonymous": "ABCD5",
"energy": -228.82718164,
"energy_per_atom": -7.15084942625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.08718164,
"band_gap": 5.622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0375103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.343000Z",
"spacegroup": 14
},
{
"id": "mp-976365",
"created_at": "2022-09-04T14:46:36.428372Z",
"structure_string": "Nd3 Au1\n1.0\n-2.350293 2.350293 5.220632\n2.350293 -2.350293 5.220632\n2.350293 2.350293 -5.220632\nNd Au\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 9.064640380232756,
"density_atomic": 0.03467631222905933,
"volume": 115.35252000205297,
"volume_molar": 17.366727811826962,
"formula_full": "Nd3 Au1",
"formula_reduced": "Nd3Au",
"formula_anonymous": "AB3",
"energy": -18.40805274,
"energy_per_atom": -4.602013185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.40805274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.106000Z",
"spacegroup": 139
},
{
"id": "mp-768074",
"created_at": "2022-09-04T14:46:36.443820Z",
"structure_string": "Li4 Ta4 W4 O24\n1.0\n7.443514 0.000000 0.000000\n0.000000 7.443514 0.000000\n0.000000 0.000000 10.448116\nLi Ta W O\n4 4 4 24\ndirect\n0.500000 0.137125 0.000000 Li\n0.862875 0.500000 0.250000 Li\n0.500000 0.862875 0.500000 Li\n0.137125 0.500000 0.750000 Li\n0.500000 0.741223 0.000000 Ta\n0.258777 0.500000 0.250000 Ta\n0.500000 0.258777 0.500000 Ta\n0.741223 0.500000 0.750000 Ta\n0.000000 0.747881 0.000000 W\n0.252119 0.000000 0.250000 W\n0.000000 0.252119 0.500000 W\n0.747881 0.000000 0.750000 W\n0.559811 0.559811 0.875000 O\n0.929035 0.929035 0.875000 O\n0.565093 0.946496 0.878996 O\n0.946496 0.565093 0.871004 O\n0.743074 0.244986 0.809469 O\n0.256926 0.244986 0.190531 O\n0.440189 0.559811 0.125000 O\n0.053504 0.565093 0.128996 O\n0.070965 0.929035 0.125000 O\n0.434907 0.946496 0.121004 O\n0.755014 0.743074 0.059469 O\n0.755014 0.256926 0.440531 O\n0.440189 0.440189 0.375000 O\n0.070965 0.070965 0.375000 O\n0.053504 0.434907 0.371004 O\n0.434907 0.053504 0.378996 O\n0.256926 0.755014 0.309469 O\n0.743074 0.755014 0.690531 O\n0.565093 0.053504 0.621004 O\n0.929035 0.070965 0.625000 O\n0.559811 0.440189 0.625000 O\n0.946496 0.434907 0.628996 O\n0.244986 0.256926 0.559469 O\n0.244986 0.743074 0.940531 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ta",
"W",
"O"
],
"chemical_system": "Li-O-Ta-W",
"density": 5.36668280943975,
"density_atomic": 0.06218827293983007,
"volume": 578.8872772657894,
"volume_molar": 9.683724077410368,
"formula_full": "Li4 Ta4 W4 O24",
"formula_reduced": "LiTaWO6",
"formula_anonymous": "ABCD6",
"energy": -321.60015055,
"energy_per_atom": -8.933337515277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.36015055,
"band_gap": 3.2939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.075000Z",
"spacegroup": 91
},
{
"id": "mp-697888",
"created_at": "2022-09-04T14:46:36.477895Z",
"structure_string": "Na4 Cd2 H8 Se4 O20\n1.0\n13.593480 0.000000 0.000000\n0.000000 5.924118 0.000000\n0.000000 1.735468 5.844422\nNa Cd H Se O\n4 2 8 4 20\ndirect\n0.621630 0.251946 0.577227 Na\n0.121630 0.248054 0.422773 Na\n0.378370 0.748054 0.422773 Na\n0.878370 0.751946 0.577227 Na\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.706999 0.496648 0.900819 H\n0.206999 0.003352 0.099181 H\n0.293001 0.503352 0.099181 H\n0.793001 0.996648 0.900819 H\n0.657068 0.676209 0.685248 H\n0.157068 0.823791 0.314752 H\n0.342932 0.323791 0.314752 H\n0.842932 0.176209 0.685248 H\n0.619550 0.925514 0.236071 Se\n0.119550 0.574486 0.763929 Se\n0.380450 0.074486 0.763929 Se\n0.880450 0.425514 0.236071 Se\n0.673429 0.987885 0.980762 O\n0.173429 0.512115 0.019238 O\n0.326571 0.012115 0.019238 O\n0.826571 0.487885 0.980762 O\n0.555512 0.671007 0.287936 O\n0.055512 0.828993 0.712064 O\n0.444488 0.328993 0.712064 O\n0.944488 0.171007 0.287936 O\n0.540251 0.140299 0.252079 O\n0.040251 0.359701 0.747921 O\n0.459749 0.859701 0.747921 O\n0.959749 0.640299 0.252079 O\n0.698950 0.903915 0.451157 O\n0.198950 0.596085 0.548843 O\n0.301050 0.096085 0.548843 O\n0.801050 0.403915 0.451157 O\n0.646487 0.522200 0.803683 O\n0.146487 0.977800 0.196317 O\n0.353513 0.477800 0.196317 O\n0.853513 0.022200 0.803683 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Cd",
"H",
"Se",
"O"
],
"chemical_system": "Cd-H-Na-O-Se",
"density": 3.38944491605737,
"density_atomic": 0.08073980137857367,
"volume": 470.6476774921105,
"volume_molar": 7.458701479538352,
"formula_full": "Na4 Cd2 H8 Se4 O20",
"formula_reduced": "Na2CdH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -203.19858414,
"energy_per_atom": -5.347331161578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.45858414,
"band_gap": 2.8694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.018000Z",
"spacegroup": 14
},
{
"id": "mp-1080718",
"created_at": "2022-09-04T14:46:36.520074Z",
"structure_string": "Dy2 Ni4 Sb4\n1.0\n4.407712 0.000000 0.000000\n0.000000 4.407712 0.000000\n0.000000 0.000000 9.901335\nDy Ni Sb\n2 4 4\ndirect\n0.000000 0.500000 0.241337 Dy\n0.500000 0.000000 0.758663 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.624806 Ni\n0.500000 0.000000 0.375194 Ni\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.873013 Sb\n0.500000 0.000000 0.126987 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"Sb"
],
"chemical_system": "Dy-Ni-Sb",
"density": 9.036458932466141,
"density_atomic": 0.0519852127275347,
"volume": 192.36239452192063,
"volume_molar": 11.584334167416591,
"formula_full": "Dy2 Ni4 Sb4",
"formula_reduced": "Dy(NiSb)2",
"formula_anonymous": "AB2C2",
"energy": -55.21261932,
"energy_per_atom": -5.521261932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.44461932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.546000Z",
"spacegroup": 129
},
{
"id": "mp-23440",
"created_at": "2022-09-04T14:46:36.640651Z",
"structure_string": "Y6 C2 I7\n1.0\n1.966749 10.947337 0.000000\n-1.966749 10.947337 0.000000\n0.000000 6.925009 10.915877\nY C I\n6 2 7\ndirect\n0.237618 0.237618 0.806829 Y\n0.308153 0.308153 0.375578 Y\n0.136764 0.136764 0.445878 Y\n0.863236 0.863236 0.554122 Y\n0.691847 0.691847 0.624422 Y\n0.762382 0.762382 0.193171 Y\n0.280926 0.280926 0.594858 C\n0.719074 0.719074 0.405142 C\n0.159271 0.159271 0.179088 I\n0.840729 0.840729 0.820912 I\n0.058805 0.058805 0.720273 I\n0.941195 0.941195 0.279727 I\n0.500000 0.500000 0.500000 I\n0.386811 0.386811 0.074240 I\n0.613189 0.613189 0.925760 I\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Y",
"C",
"I"
],
"chemical_system": "C-I-Y",
"density": 5.107490830237142,
"density_atomic": 0.031911351997992714,
"volume": 470.0521620313526,
"volume_molar": 18.87146856196755,
"formula_full": "Y6 C2 I7",
"formula_reduced": "Y6C2I7",
"formula_anonymous": "A2B6C7",
"energy": -86.93001684000001,
"energy_per_atom": -5.795334456000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.27701684,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0002739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.017000Z",
"spacegroup": 12
},
{
"id": "mp-2669",
"created_at": "2022-09-04T14:46:36.387922Z",
"structure_string": "Mo16 O46\n1.0\n13.697580 0.000000 0.000000\n0.000000 4.077513 0.000000\n-4.915026 0.000000 16.642189\nMo O\n16 46\ndirect\n0.053770 0.584579 0.596989 Mo\n0.946230 0.584579 0.903011 Mo\n0.946230 0.415421 0.403011 Mo\n0.053770 0.415421 0.096989 Mo\n0.185010 0.419667 0.920416 Mo\n0.814990 0.419667 0.579584 Mo\n0.814990 0.580333 0.079584 Mo\n0.185010 0.580333 0.420416 Mo\n0.314667 0.573337 0.753614 Mo\n0.685333 0.573337 0.746386 Mo\n0.685333 0.426663 0.246386 Mo\n0.314667 0.426663 0.253614 Mo\n0.435911 0.425356 0.583117 Mo\n0.564089 0.425356 0.916883 Mo\n0.564089 0.574644 0.416883 Mo\n0.435911 0.574644 0.083117 Mo\n0.238392 0.485854 0.836577 O\n0.761608 0.485854 0.663423 O\n0.761608 0.514146 0.163423 O\n0.238392 0.514146 0.336577 O\n0.300030 0.503694 0.504327 O\n0.699970 0.503694 0.995673 O\n0.699970 0.496306 0.495673 O\n0.300030 0.496306 0.004327 O\n0.369994 0.504974 0.669827 O\n0.630006 0.504974 0.830173 O\n0.630006 0.495026 0.330173 O\n0.369994 0.495026 0.169827 O\n0.434311 0.504782 0.834694 O\n0.565689 0.504782 0.665306 O\n0.565689 0.495218 0.165306 O\n0.434029 0.998036 0.584574 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.173453 0.490861 0.172749 O\n0.826547 0.490861 0.327251 O\n0.826547 0.509139 0.827251 O\n0.173453 0.509139 0.672749 O\n0.088845 0.501588 0.495534 O\n0.911155 0.501588 0.004466 O\n0.911155 0.498412 0.504466 O\n0.088845 0.498412 0.995534 O\n0.043203 0.489899 0.348037 O\n0.956797 0.489899 0.151963 O\n0.956797 0.510101 0.651963 O\n0.043203 0.510101 0.848037 O\n0.306957 0.998923 0.254043 O\n0.693043 0.998923 0.245957 O\n0.693043 0.001077 0.745957 O\n0.306957 0.001077 0.754043 O\n0.180054 0.007915 0.423029 O\n0.819946 0.007915 0.076971 O\n0.819946 0.992085 0.576971 O\n0.180054 0.992085 0.923029 O\n0.053030 0.987665 0.092974 O\n0.946970 0.987665 0.407026 O\n0.946970 0.012335 0.907026 O\n0.053030 0.012335 0.592974 O\n0.434029 0.001964 0.084574 O\n0.565971 0.001964 0.415426 O\n0.565971 0.998036 0.915426 O\n0.434311 0.495218 0.334694 O\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.057130275326569,
"density_atomic": 0.06670248897378489,
"volume": 929.5005471889806,
"volume_molar": 9.028359889788812,
"formula_full": "Mo16 O46",
"formula_reduced": "Mo8O23",
"formula_anonymous": "A8B23",
"energy": -520.87605001,
"energy_per_atom": -8.401226613064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.04205001,
"band_gap": 0.3370999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0273201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.296000Z",
"spacegroup": 13
},
{
"id": "mp-1222260",
"created_at": "2022-09-04T14:46:36.395956Z",
"structure_string": "Lu1 Co1 C1\n1.0\n0.000000 0.000000 3.463588\n3.451400 0.000000 0.000000\n0.000000 3.610637 0.000000\nLu Co C\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Lu",
"Co",
"C"
],
"chemical_system": "C-Co-Lu",
"density": 9.46066182098275,
"density_atomic": 0.06950497722567947,
"volume": 43.16237656274799,
"volume_molar": 8.664330239899778,
"formula_full": "Lu1 Co1 C1",
"formula_reduced": "LuCoC",
"formula_anonymous": "ABC",
"energy": -21.78413933,
"energy_per_atom": -7.261379776666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.78413933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.055785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.294000Z",
"spacegroup": 123
},
{
"id": "mp-1211750",
"created_at": "2022-09-04T14:46:36.397017Z",
"structure_string": "K4 Al4 Br16\n1.0\n7.636653 0.000000 0.000000\n0.000000 9.120300 0.000000\n0.000000 3.600363 12.930647\nK Al Br\n4 4 16\ndirect\n0.893596 0.000000 0.750000 K\n0.106404 0.000000 0.250000 K\n0.357131 0.500000 0.750000 K\n0.642869 0.500000 0.250000 K\n0.784905 0.715957 0.544214 Al\n0.215095 0.284043 0.455786 Al\n0.784905 0.284043 0.955786 Al\n0.215095 0.715957 0.044214 Al\n0.257272 0.800392 0.865165 Br\n0.742728 0.199608 0.134835 Br\n0.257272 0.199608 0.634835 Br\n0.742728 0.800392 0.365165 Br\n0.580222 0.835785 0.625627 Br\n0.419778 0.164215 0.374373 Br\n0.580222 0.164215 0.874373 Br\n0.419778 0.835785 0.125627 Br\n0.743212 0.456987 0.601043 Br\n0.256788 0.543013 0.398957 Br\n0.743212 0.543013 0.898957 Br\n0.256788 0.456987 0.101043 Br\n0.936403 0.787797 0.084577 Br\n0.063597 0.212203 0.915423 Br\n0.936403 0.212203 0.415423 Br\n0.063597 0.787797 0.584577 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Al",
"Br"
],
"chemical_system": "Al-Br-K",
"density": 2.84460261364085,
"density_atomic": 0.02664887038508338,
"volume": 900.6010256042193,
"volume_molar": 22.598108936620726,
"formula_full": "K4 Al4 Br16",
"formula_reduced": "KAlBr4",
"formula_anonymous": "ABC4",
"energy": -88.04680472999999,
"energy_per_atom": -3.6686168637499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.50280473,
"band_gap": 4.2144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.485000Z",
"spacegroup": 13
},
{
"id": "mp-1077399",
"created_at": "2022-09-04T14:46:36.400113Z",
"structure_string": "Na2 As4\n1.0\n0.000000 4.077042 4.077042\n4.077042 0.000000 4.077042\n4.077042 4.077042 0.000000\nNa As\n2 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.625000 0.125000 0.125000 As\n0.125000 0.625000 0.125000 As\n0.125000 0.125000 0.625000 As\n0.125000 0.125000 0.125000 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Na",
"As"
],
"chemical_system": "As-Na",
"density": 4.234870481492708,
"density_atomic": 0.04426757161259253,
"volume": 135.53939783525908,
"volume_molar": 13.60395553815949,
"formula_full": "Na2 As4",
"formula_reduced": "NaAs2",
"formula_anonymous": "AB2",
"energy": -21.64993719,
"energy_per_atom": -3.608322865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.64993719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.549000Z",
"spacegroup": 227
},
{
"id": "mp-26915",
"created_at": "2022-09-04T14:46:36.406298Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n5.729012 4.052826 0.000000\n-5.729012 4.052826 0.000000\n0.000000 0.341432 9.663448\nLi V P O\n2 2 8 24\ndirect\n0.831947 0.168053 0.250000 Li\n0.168053 0.831947 0.750000 Li\n0.110642 0.889358 0.250000 V\n0.889358 0.110642 0.750000 V\n0.730038 0.375051 0.966414 P\n0.269962 0.624949 0.033586 P\n0.624949 0.269962 0.533586 P\n0.375051 0.730038 0.466414 P\n0.202495 0.279791 0.471429 P\n0.720209 0.797505 0.028571 P\n0.797505 0.720209 0.528571 P\n0.279791 0.202495 0.971429 P\n0.728198 0.282260 0.104425 O\n0.851044 0.893064 0.148995 O\n0.717740 0.271802 0.395575 O\n0.785954 0.618177 0.969747 O\n0.352373 0.868219 0.350887 O\n0.148956 0.106936 0.851005 O\n0.064202 0.280098 0.592230 O\n0.282260 0.728198 0.604425 O\n0.501629 0.307692 0.906391 O\n0.307692 0.501629 0.406391 O\n0.719902 0.935798 0.907770 O\n0.381823 0.214046 0.530253 O\n0.647627 0.131781 0.649113 O\n0.131781 0.647627 0.149113 O\n0.498371 0.692308 0.093609 O\n0.214046 0.381823 0.030253 O\n0.935798 0.719902 0.407770 O\n0.868219 0.352373 0.850887 O\n0.106936 0.148956 0.351005 O\n0.692308 0.498371 0.593609 O\n0.271802 0.717740 0.895575 O\n0.893064 0.851044 0.648995 O\n0.618177 0.785954 0.469747 O\n0.280098 0.064202 0.092230 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.766203572391231,
"density_atomic": 0.08022370228555684,
"volume": 448.74518346034125,
"volume_molar": 7.506685167139441,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.09573731,
"energy_per_atom": -7.752659369722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.20773731,
"band_gap": 2.2021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0223745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.407000Z",
"spacegroup": 15
},
{
"id": "mp-557877",
"created_at": "2022-09-04T14:46:34.637604Z",
"structure_string": "C8 Se4 S8 O28 F24\n1.0\n5.316402 0.000000 0.000000\n0.000000 13.015917 0.000000\n0.000000 11.186807 16.389440\nC Se S O F\n8 4 8 28 24\ndirect\n0.759754 0.656312 0.117057 C\n0.376356 0.335734 0.629527 C\n0.876356 0.664266 0.870473 C\n0.740246 0.656312 0.617057 C\n0.623644 0.664266 0.370473 C\n0.240246 0.343688 0.882943 C\n0.123644 0.335734 0.129527 C\n0.259754 0.343688 0.382943 C\n0.837479 0.964202 0.890279 Se\n0.662521 0.964202 0.390279 Se\n0.162521 0.035798 0.109721 Se\n0.337479 0.035798 0.609721 Se\n0.756191 0.826710 0.307425 S\n0.243809 0.173290 0.692575 S\n0.750796 0.824526 0.581111 S\n0.249204 0.175474 0.418889 S\n0.743809 0.826710 0.807425 S\n0.256191 0.173290 0.192575 S\n0.250796 0.175474 0.918889 S\n0.749204 0.824526 0.081111 S\n0.051575 0.090581 0.238671 O\n0.025272 0.179876 0.732790 O\n0.974728 0.820124 0.267210 O\n0.340354 0.158483 0.122767 O\n0.143008 0.113206 0.507493 O\n0.060538 0.166209 0.371061 O\n0.006206 0.860572 0.080818 O\n0.659646 0.841517 0.877233 O\n0.356992 0.113206 0.007493 O\n0.948425 0.909419 0.761329 O\n0.525272 0.820124 0.767210 O\n0.384125 0.907776 0.415182 O\n0.115875 0.907776 0.915182 O\n0.506206 0.139428 0.419182 O\n0.615875 0.092224 0.584818 O\n0.856992 0.886794 0.492507 O\n0.560538 0.833791 0.128939 O\n0.643008 0.886794 0.992507 O\n0.448425 0.090581 0.738671 O\n0.493794 0.860572 0.580818 O\n0.840354 0.841517 0.377233 O\n0.993794 0.139428 0.919182 O\n0.439462 0.166209 0.871061 O\n0.159646 0.158483 0.622767 O\n0.474728 0.179876 0.232790 O\n0.884125 0.092224 0.084818 O\n0.551575 0.909419 0.261329 O\n0.939462 0.833791 0.628939 O\n0.353722 0.410648 0.306634 F\n0.026363 0.383768 0.382830 F\n0.146278 0.410648 0.806634 F\n0.908803 0.643155 0.067429 F\n0.047046 0.366853 0.180516 F\n0.952954 0.633147 0.819484 F\n0.801639 0.583561 0.421071 F\n0.408803 0.356845 0.432571 F\n0.473637 0.383768 0.882830 F\n0.573492 0.339895 0.585509 F\n0.301639 0.416439 0.078929 F\n0.452954 0.366853 0.680516 F\n0.926508 0.339895 0.085509 F\n0.526363 0.616232 0.117170 F\n0.426508 0.660105 0.414491 F\n0.973637 0.616232 0.617170 F\n0.698361 0.583561 0.921071 F\n0.198361 0.416439 0.578929 F\n0.591197 0.643155 0.567429 F\n0.646278 0.589352 0.693366 F\n0.091197 0.356845 0.932571 F\n0.073492 0.660105 0.914491 F\n0.853722 0.589352 0.193366 F\n0.547046 0.633147 0.319484 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"C",
"Se",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S-Se",
"density": 2.3022517108441303,
"density_atomic": 0.06348568333023827,
"volume": 1134.1139643322758,
"volume_molar": 9.485824904292478,
"formula_full": "C8 Se4 S8 O28 F24",
"formula_reduced": "C2SeS2O7F6",
"formula_anonymous": "AB2C2D6E7",
"energy": -422.65430144,
"energy_per_atom": -5.870198631111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.33030144,
"band_gap": 3.6038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.272000Z",
"spacegroup": 14
}
]
}