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=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=112",
"results": [
{
"id": "mp-567534",
"created_at": "2022-09-04T14:39:58.927472Z",
"structure_string": "Cd8 I16\n1.0\n2.166415 -3.752342 0.000000\n2.166415 3.752342 0.000000\n0.000000 0.000000 59.287967\nCd I\n8 16\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.749999 Cd\n0.333333 0.666667 0.375005 Cd\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.624995 Cd\n0.333333 0.666667 0.125008 Cd\n0.666667 0.333333 0.874992 Cd\n0.000000 0.000000 0.250001 Cd\n0.000000 0.000000 0.595853 I\n0.666667 0.333333 0.970880 I\n0.666667 0.333333 0.345887 I\n0.000000 0.000000 0.154150 I\n0.333333 0.666667 0.779115 I\n0.333333 0.666667 0.529114 I\n0.333333 0.666667 0.904111 I\n0.666667 0.333333 0.220885 I\n0.666667 0.333333 0.095889 I\n0.333333 0.666667 0.654113 I\n0.333333 0.666667 0.029120 I\n0.666667 0.333333 0.720884 I\n0.000000 0.000000 0.404147 I\n0.000000 0.000000 0.845850 I\n0.333333 0.666667 0.279116 I\n0.666667 0.333333 0.470886 I\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.047083024572492,
"density_atomic": 0.024898352950321893,
"volume": 963.9191816376641,
"volume_molar": 24.18690413785842,
"formula_full": "Cd8 I16",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -51.87777185,
"energy_per_atom": -2.1615738270833336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.81377185,
"band_gap": 2.3485,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.512000Z",
"spacegroup": 164
},
{
"id": "mp-13380",
"created_at": "2022-09-04T14:39:59.724475Z",
"structure_string": "Ho4 Zn4 Rh4\n1.0\n4.036253 0.000000 0.000000\n0.000000 6.918743 0.000000\n0.000000 0.000000 8.124142\nHo Zn Rh\n4 4 4\ndirect\n0.250000 0.539243 0.183515 Ho\n0.750000 0.460757 0.816485 Ho\n0.250000 0.039243 0.316485 Ho\n0.750000 0.960757 0.683515 Ho\n0.250000 0.136636 0.936579 Zn\n0.750000 0.863364 0.063421 Zn\n0.250000 0.636636 0.563421 Zn\n0.750000 0.363364 0.436579 Zn\n0.750000 0.745774 0.376064 Rh\n0.250000 0.254226 0.623936 Rh\n0.750000 0.245774 0.123936 Rh\n0.250000 0.754226 0.876064 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Zn",
"Rh"
],
"chemical_system": "Ho-Rh-Zn",
"density": 9.756395805644289,
"density_atomic": 0.052892995190893986,
"volume": 226.87314183459043,
"volume_molar": 11.385516623261234,
"formula_full": "Ho4 Zn4 Rh4",
"formula_reduced": "HoZnRh",
"formula_anonymous": "ABC",
"energy": -61.76362113,
"energy_per_atom": -5.1469684275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.76362113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.855000Z",
"spacegroup": 62
},
{
"id": "mp-1375712",
"created_at": "2022-09-04T14:39:58.862435Z",
"structure_string": "Y6 W6 O18\n1.0\n3.107577 -5.382481 0.000000\n3.107577 5.382481 0.000000\n0.000000 0.000000 12.631849\nY W O\n6 6 18\ndirect\n0.666667 0.333333 0.236230 Y\n0.333333 0.666667 0.736230 Y\n0.666667 0.333333 0.736230 Y\n0.333333 0.666667 0.236230 Y\n0.000000 0.000000 0.770282 Y\n0.000000 0.000000 0.270282 Y\n0.665593 0.000000 0.500356 W\n0.665593 0.665593 0.000356 W\n0.000000 0.334407 0.000356 W\n0.000000 0.665593 0.500356 W\n0.334407 0.334407 0.500356 W\n0.334407 0.000000 0.000356 W\n0.666667 0.333333 0.027193 O\n0.333333 0.666667 0.527193 O\n0.666667 0.333333 0.527193 O\n0.333333 0.666667 0.027193 O\n0.000000 0.000000 0.972700 O\n0.000000 0.000000 0.472700 O\n0.357341 0.000000 0.831906 O\n0.357341 0.357341 0.331906 O\n0.000000 0.642659 0.331906 O\n0.000000 0.357341 0.831906 O\n0.642659 0.642659 0.831906 O\n0.642659 0.000000 0.331906 O\n0.308664 0.000000 0.169462 O\n0.308664 0.308664 0.669462 O\n0.000000 0.691336 0.669462 O\n0.000000 0.308664 0.169462 O\n0.691336 0.691336 0.169462 O\n0.691336 0.000000 0.669462 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Y",
"W",
"O"
],
"chemical_system": "O-W-Y",
"density": 7.562364940003576,
"density_atomic": 0.0709937193892275,
"volume": 422.57259174608294,
"volume_molar": 8.482638762709753,
"formula_full": "Y6 W6 O18",
"formula_reduced": "YWO3",
"formula_anonymous": "ABC3",
"energy": -282.68606895,
"energy_per_atom": -9.422868965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.69206895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.874261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.580000Z",
"spacegroup": 185
},
{
"id": "mp-768738",
"created_at": "2022-09-04T14:39:58.868802Z",
"structure_string": "Li6 Bi2 B4 O12\n1.0\n5.106359 0.000000 0.000000\n0.203222 7.115957 0.000000\n0.340976 2.833432 7.803091\nLi Bi B O\n6 2 4 12\ndirect\n0.178463 0.073473 0.080029 Li\n0.313823 0.948968 0.737063 Li\n0.323995 0.238020 0.373716 Li\n0.676005 0.761980 0.626284 Li\n0.686177 0.051032 0.262937 Li\n0.821537 0.926527 0.919971 Li\n0.167915 0.435987 0.713045 Bi\n0.832085 0.564013 0.286955 Bi\n0.176394 0.859973 0.434552 B\n0.337488 0.688594 0.081371 B\n0.662512 0.311406 0.918629 B\n0.823606 0.140027 0.565448 B\n0.082709 0.194330 0.582190 O\n0.247772 0.522549 0.222132 O\n0.170174 0.828854 0.982101 O\n0.294646 0.764571 0.593542 O\n0.308574 0.999296 0.304683 O\n0.391712 0.293005 0.946189 O\n0.608288 0.706995 0.053811 O\n0.691426 0.000704 0.695317 O\n0.705354 0.235429 0.406458 O\n0.829826 0.171146 0.017899 O\n0.752228 0.477451 0.777868 O\n0.917291 0.805670 0.417810 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 4.069347970193831,
"density_atomic": 0.08464472737080866,
"volume": 283.53803887703054,
"volume_molar": 7.114608253882627,
"formula_full": "Li6 Bi2 B4 O12",
"formula_reduced": "Li3Bi(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -163.39177981,
"energy_per_atom": -6.807990825416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.14777981,
"band_gap": 2.5439,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.757000Z",
"spacegroup": 2
},
{
"id": "mp-25225",
"created_at": "2022-09-04T14:39:58.870366Z",
"structure_string": "Ba4 Cu6 O12\n1.0\n0.000000 5.667109 7.381334\n4.171617 0.000000 7.381334\n4.171617 5.667109 0.000000\nBa Cu O\n4 6 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.232798 0.767202 0.232798 Ba\n0.767202 0.232798 0.767202 Ba\n0.250000 0.250000 0.250000 Ba\n0.307661 0.692339 0.692339 Cu\n0.692339 0.307661 0.307661 Cu\n0.004101 0.699880 0.995899 Cu\n0.300120 0.995899 0.699880 Cu\n0.699880 0.004101 0.300120 Cu\n0.995899 0.300120 0.004101 Cu\n0.079857 0.738529 0.693474 O\n0.261471 0.920143 0.511860 O\n0.306526 0.511860 0.920143 O\n0.488140 0.693474 0.738529 O\n0.067707 0.299352 0.700648 O\n0.700648 0.932293 0.067707 O\n0.932293 0.700648 0.299352 O\n0.299352 0.067707 0.932293 O\n0.511860 0.306526 0.261471 O\n0.920143 0.261471 0.306526 O\n0.738529 0.079857 0.488140 O\n0.693474 0.488140 0.079857 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O",
"density": 5.341144315516444,
"density_atomic": 0.06303646251818566,
"volume": 349.00435590993266,
"volume_molar": 9.553424350648875,
"formula_full": "Ba4 Cu6 O12",
"formula_reduced": "Ba2(CuO2)3",
"formula_anonymous": "A2B3C6",
"energy": -129.69377509999998,
"energy_per_atom": -5.895171595454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.4497751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0186305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.540000Z",
"spacegroup": 69
},
{
"id": "mp-555320",
"created_at": "2022-09-04T14:39:58.873607Z",
"structure_string": "Li8 C2 O8\n1.0\n3.632446 -3.667709 0.000000\n3.632446 3.667709 0.000000\n0.000000 0.000000 5.869934\nLi C O\n8 2 8\ndirect\n0.891859 0.435499 0.539875 Li\n0.564501 0.108141 0.039875 Li\n0.108141 0.564501 0.039875 Li\n0.580023 0.580023 0.900911 Li\n0.955259 0.955259 0.741736 Li\n0.419977 0.419977 0.400911 Li\n0.435499 0.891859 0.539875 Li\n0.044741 0.044741 0.241736 Li\n0.694575 0.694575 0.237355 C\n0.305425 0.305425 0.737355 C\n0.422563 0.739227 0.218424 O\n0.260773 0.577437 0.718424 O\n0.577437 0.260773 0.718424 O\n0.739227 0.422563 0.218424 O\n0.820064 0.820064 0.047259 O\n0.179936 0.179936 0.547259 O\n0.210270 0.210270 0.941561 O\n0.789730 0.789730 0.441561 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.203450425905598,
"density_atomic": 0.11508408086130888,
"volume": 156.40738376050737,
"volume_molar": 5.232818227272853,
"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -110.2654175,
"energy_per_atom": -6.125856527777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.7694175,
"band_gap": 5.351,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.400000Z",
"spacegroup": 36
},
{
"id": "mp-1019570",
"created_at": "2022-09-04T14:39:58.874513Z",
"structure_string": "Ca32 Si20 O72\n1.0\n5.138650 0.000000 0.000000\n0.000000 11.521755 0.000000\n0.000000 0.000000 28.940549\nCa Si O\n32 20 72\ndirect\n0.497613 0.282958 0.942188 Ca\n0.002387 0.217042 0.442188 Ca\n0.997613 0.217042 0.057812 Ca\n0.502387 0.282958 0.557812 Ca\n0.502387 0.717042 0.057812 Ca\n0.997613 0.782958 0.557812 Ca\n0.002387 0.782958 0.942188 Ca\n0.497613 0.717042 0.442188 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.994223 0.510422 0.877834 Ca\n0.505777 0.989578 0.377834 Ca\n0.494223 0.989578 0.122166 Ca\n0.005777 0.510422 0.622166 Ca\n0.005777 0.489578 0.122166 Ca\n0.494223 0.010422 0.622166 Ca\n0.505777 0.010422 0.877834 Ca\n0.994223 0.489578 0.377834 Ca\n0.506872 0.715304 0.830578 Ca\n0.993128 0.784696 0.330578 Ca\n0.006872 0.784696 0.169422 Ca\n0.493128 0.715304 0.669422 Ca\n0.493128 0.284696 0.169422 Ca\n0.006872 0.215304 0.669422 Ca\n0.993128 0.215304 0.830578 Ca\n0.506872 0.284696 0.330578 Ca\n0.000000 0.485690 0.750000 Ca\n0.500000 0.014310 0.250000 Ca\n0.000000 0.514310 0.250000 Ca\n0.500000 0.985690 0.750000 Ca\n0.572235 0.595150 0.942313 Si\n0.927765 0.904850 0.442313 Si\n0.072235 0.904850 0.057687 Si\n0.427765 0.595150 0.557687 Si\n0.427765 0.404850 0.057687 Si\n0.072235 0.095150 0.557687 Si\n0.927765 0.095150 0.942313 Si\n0.572235 0.404850 0.442313 Si\n0.440367 0.405348 0.827101 Si\n0.059633 0.094652 0.327101 Si\n0.940367 0.094652 0.172899 Si\n0.559633 0.405348 0.672899 Si\n0.559633 0.594652 0.172899 Si\n0.940367 0.905348 0.672899 Si\n0.059633 0.905348 0.827101 Si\n0.440367 0.594652 0.327101 Si\n0.500000 0.237859 0.750000 Si\n0.000000 0.262141 0.250000 Si\n0.500000 0.762141 0.250000 Si\n0.000000 0.737859 0.750000 Si\n0.705525 0.462910 0.940214 O\n0.794475 0.037090 0.440214 O\n0.205525 0.037090 0.059786 O\n0.294475 0.462910 0.559786 O\n0.294475 0.537090 0.059786 O\n0.205525 0.962910 0.559786 O\n0.794475 0.962910 0.940214 O\n0.705525 0.537090 0.440214 O\n0.704435 0.663956 0.897687 O\n0.795565 0.836044 0.397687 O\n0.204435 0.836044 0.102313 O\n0.295565 0.663956 0.602313 O\n0.295565 0.336044 0.102313 O\n0.204435 0.163956 0.602313 O\n0.795565 0.163956 0.897687 O\n0.704435 0.336044 0.397687 O\n0.701630 0.658384 0.988505 O\n0.798370 0.841616 0.488505 O\n0.201630 0.841616 0.011495 O\n0.298370 0.658384 0.511495 O\n0.298370 0.341616 0.011495 O\n0.201630 0.158384 0.511495 O\n0.798370 0.158384 0.988505 O\n0.701630 0.341616 0.488505 O\n0.252488 0.594742 0.940742 O\n0.247512 0.905258 0.440742 O\n0.752488 0.905258 0.059258 O\n0.747512 0.594742 0.559258 O\n0.747512 0.405258 0.059258 O\n0.752488 0.094742 0.559258 O\n0.247512 0.094742 0.940742 O\n0.252488 0.405258 0.440742 O\n0.299867 0.343299 0.871817 O\n0.200133 0.156701 0.371817 O\n0.799867 0.156701 0.128183 O\n0.700133 0.343299 0.628183 O\n0.700133 0.656701 0.128183 O\n0.799867 0.843299 0.628183 O\n0.200133 0.843299 0.871817 O\n0.299867 0.656701 0.371817 O\n0.307947 0.533216 0.820341 O\n0.192053 0.966784 0.320341 O\n0.807947 0.966784 0.179659 O\n0.692053 0.533216 0.679659 O\n0.692053 0.466784 0.179659 O\n0.807947 0.033216 0.679659 O\n0.192053 0.033216 0.820341 O\n0.307947 0.466784 0.320341 O\n0.310877 0.327778 0.781387 O\n0.189123 0.172222 0.281387 O\n0.810877 0.172222 0.218613 O\n0.689123 0.327778 0.718613 O\n0.689123 0.672222 0.218613 O\n0.810877 0.827778 0.718613 O\n0.189123 0.827778 0.781387 O\n0.310877 0.672222 0.281387 O\n0.756337 0.400806 0.823705 O\n0.743663 0.099194 0.323705 O\n0.256337 0.099194 0.176295 O\n0.243663 0.400806 0.676295 O\n0.243663 0.599194 0.176295 O\n0.256337 0.900806 0.676295 O\n0.743663 0.900806 0.823705 O\n0.756337 0.599194 0.323705 O\n0.676700 0.156512 0.782552 O\n0.823300 0.343488 0.282552 O\n0.176700 0.343488 0.217448 O\n0.323300 0.156512 0.717448 O\n0.323300 0.843488 0.217448 O\n0.176700 0.656512 0.717448 O\n0.823300 0.656512 0.782552 O\n0.676700 0.843488 0.282552 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.90362191251342,
"density_atomic": 0.07236811246539601,
"volume": 1713.4618518521208,
"volume_molar": 8.321539079632046,
"formula_full": "Ca32 Si20 O72",
"formula_reduced": "Ca8Si5O18",
"formula_anonymous": "A5B8C18",
"energy": -958.82869962,
"energy_per_atom": -7.7324895130645155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.36469962,
"band_gap": 4.6995000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4251265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.065000Z",
"spacegroup": 60
},
{
"id": "mp-773171",
"created_at": "2022-09-04T14:39:58.881473Z",
"structure_string": "Ti3 Mn3 P6 O24\n1.0\n7.512722 -4.348417 0.000000\n7.512722 4.348417 0.000000\n4.995827 0.000000 7.098692\nTi Mn P O\n3 3 6 24\ndirect\n0.646287 0.646287 0.646287 Ti\n0.855396 0.855396 0.855396 Ti\n0.352598 0.352598 0.352598 Ti\n0.002999 0.002999 0.002999 Mn\n0.145786 0.145786 0.145786 Mn\n0.500782 0.500782 0.500782 Mn\n0.547646 0.952197 0.248077 P\n0.248077 0.547646 0.952197 P\n0.952197 0.248077 0.547646 P\n0.043957 0.745006 0.459389 P\n0.745006 0.459389 0.043957 P\n0.459389 0.043957 0.745006 P\n0.305632 0.498719 0.121453 O\n0.121453 0.305632 0.498719 O\n0.498719 0.121453 0.305632 O\n0.742796 0.938993 0.086794 O\n0.396621 0.977960 0.192349 O\n0.573362 0.760965 0.414420 O\n0.086794 0.742796 0.938993 O\n0.414420 0.573362 0.760965 O\n0.998582 0.808057 0.621901 O\n0.760965 0.414420 0.573362 O\n0.050419 0.901436 0.269353 O\n0.808057 0.621901 0.998582 O\n0.192349 0.396621 0.977960 O\n0.938993 0.086794 0.742796 O\n0.236034 0.580196 0.449052 O\n0.977960 0.192349 0.396621 O\n0.580196 0.449052 0.236034 O\n0.901436 0.269353 0.050419 O\n0.449052 0.236034 0.580196 O\n0.621901 0.998582 0.808057 O\n0.269353 0.050419 0.901436 O\n0.516522 0.886254 0.671999 O\n0.886254 0.671999 0.516522 O\n0.671999 0.516522 0.886254 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 3.1443227198655026,
"density_atomic": 0.07761857554763395,
"volume": 463.806501807123,
"volume_molar": 7.7586334424602486,
"formula_full": "Ti3 Mn3 P6 O24",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -305.24539662000007,
"energy_per_atom": -8.479038795000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.75339662,
"band_gap": 1.0124,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9992459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.342000Z",
"spacegroup": 146
},
{
"id": "mp-635413",
"created_at": "2022-09-04T14:39:59.070920Z",
"structure_string": "Cs3 Bi1\n1.0\n0.000000 4.767996 4.767996\n4.767996 0.000000 4.767996\n4.767996 4.767996 0.000000\nCs Bi\n3 1\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Bi"
],
"chemical_system": "Bi-Cs",
"density": 4.654771562608768,
"density_atomic": 0.018451103648281203,
"volume": 216.78920005268176,
"volume_molar": 32.638376949126226,
"formula_full": "Cs3 Bi1",
"formula_reduced": "Cs3Bi",
"formula_anonymous": "AB3",
"energy": -7.71126374,
"energy_per_atom": -1.927815935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.71126374,
"band_gap": 0.1789999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.425000Z",
"spacegroup": 225
},
{
"id": "mp-1105918",
"created_at": "2022-09-04T14:39:59.297759Z",
"structure_string": "Cs8 O6\n1.0\n-4.658357 -4.658357 4.658357\n-4.658357 4.658357 -4.658357\n4.658357 -4.658357 -4.658357\nCs O\n8 6\ndirect\n0.098896 0.000000 0.500000 Cs\n0.000000 0.500000 0.098896 Cs\n0.500000 0.098896 0.000000 Cs\n0.401104 0.401104 0.401104 Cs\n0.000000 0.500000 0.598896 Cs\n0.598896 0.000000 0.500000 Cs\n0.500000 0.598896 0.000000 Cs\n0.901104 0.901104 0.901104 Cs\n0.375000 0.750000 0.625000 O\n0.125000 0.250000 0.875000 O\n0.750000 0.625000 0.375000 O\n0.250000 0.875000 0.125000 O\n0.625000 0.375000 0.750000 O\n0.875000 0.125000 0.250000 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cs",
"O"
],
"chemical_system": "Cs-O",
"density": 4.760627108002041,
"density_atomic": 0.03462340210651698,
"volume": 404.35079016584723,
"volume_molar": 17.393266962828257,
"formula_full": "Cs8 O6",
"formula_reduced": "Cs4O3",
"formula_anonymous": "A3B4",
"energy": -51.9254297,
"energy_per_atom": -3.7089592642857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.8034297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.892000Z",
"spacegroup": 220
},
{
"id": "mp-542996",
"created_at": "2022-09-04T14:39:59.299597Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n0.000000 5.604143 5.604143\n5.604143 0.000000 5.604143\n5.604143 5.604143 0.000000\nTa Fe Si\n6 16 7\ndirect\n0.203593 0.796407 0.203593 Ta\n0.203593 0.796407 0.796407 Ta\n0.796407 0.203593 0.203593 Ta\n0.796407 0.796407 0.203593 Ta\n0.203593 0.203593 0.796407 Ta\n0.796407 0.203593 0.796407 Ta\n0.173241 0.173241 0.173241 Fe\n0.519722 0.826759 0.826759 Fe\n0.826759 0.519722 0.826759 Fe\n0.826759 0.826759 0.519722 Fe\n0.173241 0.480278 0.173241 Fe\n0.173241 0.173241 0.480278 Fe\n0.480278 0.173241 0.173241 Fe\n0.826759 0.826759 0.826759 Fe\n0.380251 0.380251 0.380251 Fe\n0.140754 0.619749 0.619749 Fe\n0.619749 0.140754 0.619749 Fe\n0.619749 0.619749 0.140754 Fe\n0.380251 0.859246 0.380251 Fe\n0.380251 0.380251 0.859246 Fe\n0.859246 0.380251 0.380251 Fe\n0.619749 0.619749 0.619749 Fe\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ta",
"density": 10.263880858869365,
"density_atomic": 0.08238352614464058,
"volume": 352.012123747711,
"volume_molar": 7.309884684259498,
"formula_full": "Ta6 Fe16 Si7",
"formula_reduced": "Ta6Fe16Si7",
"formula_anonymous": "A6B7C16",
"energy": -257.56914666,
"energy_per_atom": -8.881694712413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.06614666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.779000Z",
"spacegroup": 225
},
{
"id": "mp-1044267",
"created_at": "2022-09-04T14:39:44.444969Z",
"structure_string": "Ti2 V2 P6 O24\n1.0\n7.616415 -4.295091 0.000000\n7.616415 4.295091 0.000000\n5.194304 0.000000 7.033974\nTi V P O\n2 2 6 24\ndirect\n0.138350 0.138350 0.138350 Ti\n0.638350 0.638350 0.638350 Ti\n0.361133 0.361133 0.361133 V\n0.861133 0.861133 0.861133 V\n0.033289 0.745367 0.471579 P\n0.471579 0.033289 0.745367 P\n0.745367 0.471579 0.033289 P\n0.245367 0.533289 0.971579 P\n0.533289 0.971579 0.245367 P\n0.971579 0.245367 0.533289 P\n0.144890 0.276687 0.504406 O\n0.276687 0.504406 0.144890 O\n0.066505 0.914314 0.288945 O\n0.504406 0.144890 0.276687 O\n0.004406 0.776687 0.644890 O\n0.217419 0.567834 0.444977 O\n0.288945 0.066505 0.914314 O\n0.444977 0.217419 0.567834 O\n0.206160 0.367287 0.002600 O\n0.567834 0.444977 0.217419 O\n0.067834 0.717419 0.944977 O\n0.367287 0.002600 0.206160 O\n0.644890 0.004406 0.776687 O\n0.914314 0.288945 0.066505 O\n0.414314 0.566505 0.788945 O\n0.776687 0.644890 0.004406 O\n0.566505 0.788945 0.414314 O\n0.717419 0.944977 0.067834 O\n0.788945 0.414314 0.566505 O\n0.002600 0.206160 0.367287 O\n0.502600 0.867287 0.706160 O\n0.944977 0.067834 0.717419 O\n0.706160 0.502600 0.867287 O\n0.867287 0.706160 0.502600 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ti",
"V",
"P",
"O"
],
"chemical_system": "O-P-Ti-V",
"density": 2.7691260939725426,
"density_atomic": 0.07387971192801433,
"volume": 460.207533471819,
"volume_molar": 8.151278074646193,
"formula_full": "Ti2 V2 P6 O24",
"formula_reduced": "TiV(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -278.94485938,
"energy_per_atom": -8.20426057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.05685938,
"band_gap": 1.3491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.822000Z",
"spacegroup": 161
}
]
}