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=decomposes_to&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11519",
"results": [
{
"id": "mp-1182299",
"created_at": "2022-09-04T14:41:26.523965Z",
"structure_string": "Ba1 Co1 Cu3 Se4\n1.0\n6.155963 -0.001611 0.000352\n-0.001704 6.078318 0.001721\n0.000352 0.001625 6.157961\nBa Co Cu Se\n1 1 3 4\ndirect\n0.499895 0.499992 0.500101 Ba\n0.000490 0.000038 0.999510 Co\n0.999900 0.500003 0.000095 Cu\n0.999876 0.999978 0.500186 Cu\n0.499821 0.999976 0.000122 Cu\n0.218011 0.217405 0.218173 Se\n0.781995 0.782798 0.218019 Se\n0.218171 0.782402 0.781819 Se\n0.781841 0.217408 0.781974 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Cu",
"Se"
],
"chemical_system": "Ba-Co-Cu-Se",
"density": 5.064380987402511,
"density_atomic": 0.039059458922751145,
"volume": 230.41793840000503,
"volume_molar": 15.41788065193155,
"formula_full": "Ba1 Co1 Cu3 Se4",
"formula_reduced": "BaCoCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -40.75974262,
"energy_per_atom": -4.528860291111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.87174262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4090674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.598000Z",
"spacegroup": 215
},
{
"id": "mp-1200032",
"created_at": "2022-09-04T14:41:26.525431Z",
"structure_string": "Na6 Te1 Mo6 H44 O46\n1.0\n10.352026 0.000000 0.000000\n-2.826391 10.334855 0.000000\n-4.666363 -1.292674 10.032281\nNa Te Mo H O\n6 1 6 44 46\ndirect\n0.563395 0.237958 0.841870 Na\n0.436605 0.762042 0.158130 Na\n0.392054 0.840959 0.432775 Na\n0.607946 0.159041 0.567225 Na\n0.799540 0.413712 0.449892 Na\n0.200460 0.586288 0.550108 Na\n0.000000 0.000000 0.000000 Te\n0.796505 0.757587 0.090905 Mo\n0.203495 0.242413 0.909095 Mo\n0.050793 0.946319 0.729851 Mo\n0.949207 0.053681 0.270149 Mo\n0.843984 0.703451 0.819409 Mo\n0.156016 0.296549 0.180591 Mo\n0.664013 0.003163 0.947242 H\n0.335987 0.996837 0.052758 H\n0.490005 0.958406 0.896796 H\n0.509995 0.041594 0.103204 H\n0.180287 0.714920 0.896946 H\n0.819713 0.285080 0.103054 H\n0.211046 0.579665 0.929202 H\n0.788954 0.420335 0.070798 H\n0.412047 0.408080 0.703835 H\n0.587953 0.591920 0.296165 H\n0.553365 0.508643 0.810662 H\n0.446635 0.491357 0.189338 H\n0.819942 0.365145 0.817790 H\n0.180058 0.634855 0.182210 H\n0.859329 0.234628 0.850542 H\n0.140671 0.765372 0.149458 H\n0.690075 0.846794 0.462052 H\n0.309925 0.153206 0.537948 H\n0.337758 0.063809 0.646081 H\n0.662242 0.936191 0.353919 H\n0.692920 0.933696 0.690315 H\n0.307080 0.066304 0.309685 H\n0.571429 0.958381 0.724223 H\n0.428571 0.041619 0.275777 H\n0.902604 0.176685 0.596361 H\n0.097396 0.823315 0.403639 H\n0.810398 0.146046 0.440461 H\n0.189602 0.853954 0.559539 H\n0.499399 0.364035 0.442858 H\n0.500601 0.635965 0.557142 H\n0.589720 0.421292 0.591110 H\n0.410280 0.578708 0.408890 H\n0.047131 0.472857 0.714459 H\n0.952869 0.527143 0.285541 H\n0.012631 0.606295 0.687383 H\n0.987369 0.393705 0.312617 H\n0.503911 0.285488 0.198876 H\n0.496089 0.714511 0.801124 H\n0.648400 0.315767 0.174568 H\n0.351600 0.684233 0.825432 H\n0.847786 0.709719 0.399540 H\n0.152214 0.290281 0.600460 H\n0.772679 0.661505 0.492413 H\n0.227321 0.338495 0.507587 H\n0.060028 0.131810 0.737828 O\n0.939972 0.868190 0.262172 O\n0.705706 0.712890 0.894844 O\n0.294294 0.287110 0.105156 O\n0.835029 0.611325 0.141318 O\n0.164971 0.388675 0.858682 O\n0.630889 0.756555 0.096783 O\n0.369111 0.243445 0.903217 O\n0.830720 0.973695 0.044911 O\n0.169280 0.026305 0.955089 O\n0.010401 0.181699 0.966738 O\n0.989599 0.818301 0.033262 O\n0.877736 0.926701 0.812718 O\n0.122264 0.073299 0.187282 O\n0.029403 0.773235 0.797431 O\n0.970597 0.226765 0.202569 O\n0.907741 0.895872 0.569702 O\n0.092259 0.104128 0.430298 O\n0.215914 0.953193 0.716206 O\n0.784086 0.046807 0.283794 O\n0.876567 0.555457 0.865938 O\n0.123433 0.444543 0.134062 O\n0.716394 0.672825 0.650301 O\n0.283606 0.327175 0.349699 O\n0.429984 0.980074 0.115940 O\n0.570016 0.019926 0.884060 O\n0.739262 0.327130 0.063186 O\n0.260738 0.672870 0.936814 O\n0.521932 0.430065 0.749120 O\n0.478068 0.569935 0.250880 O\n0.779499 0.270607 0.790882 O\n0.220501 0.729393 0.209118 O\n0.391679 0.134015 0.613145 O\n0.608321 0.865985 0.386855 O\n0.593165 0.946231 0.647581 O\n0.406835 0.053769 0.352419 O\n0.175965 0.800886 0.480605 O\n0.824035 0.199114 0.519395 O\n0.402102 0.621320 0.482286 O\n0.597898 0.378680 0.517714 O\n0.986774 0.472707 0.356562 O\n0.013226 0.527293 0.643438 O\n0.612663 0.307085 0.244651 O\n0.387337 0.692915 0.755349 O\n0.779400 0.634274 0.411440 O\n0.220600 0.365726 0.588560 O\n",
"nsites": 103,
"nelements": 5,
"elements": [
"Na",
"Te",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-Na-O-Te",
"density": 2.508630633054978,
"density_atomic": 0.09596387906829798,
"volume": 1073.3205139268534,
"volume_molar": 6.275424481032089,
"formula_full": "Na6 Te1 Mo6 H44 O46",
"formula_reduced": "Na6TeMo6(H22O23)2",
"formula_anonymous": "AB6C6D44E46",
"energy": -610.2030567099999,
"energy_per_atom": -5.92430152145631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.38905671,
"band_gap": 3.3242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.128000Z",
"spacegroup": 2
},
{
"id": "mp-1198816",
"created_at": "2022-09-04T14:41:26.526918Z",
"structure_string": "Eu4 Ga32 Rh8\n1.0\n0.000000 0.000000 4.167436\n12.738889 0.000000 0.000000\n0.000000 14.713292 0.000000\nEu Ga Rh\n4 32 8\ndirect\n0.500000 0.157746 0.318834 Eu\n0.500000 0.842254 0.681166 Eu\n0.500000 0.657746 0.181166 Eu\n0.500000 0.342254 0.818834 Eu\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.659585 0.457046 Ga\n0.500000 0.340415 0.542954 Ga\n0.500000 0.159585 0.042954 Ga\n0.500000 0.840415 0.957046 Ga\n0.500000 0.401359 0.251327 Ga\n0.500000 0.598641 0.748673 Ga\n0.500000 0.901359 0.248673 Ga\n0.500000 0.098641 0.751327 Ga\n0.000000 0.550112 0.315359 Ga\n0.000000 0.449888 0.684641 Ga\n0.000000 0.050112 0.184641 Ga\n0.000000 0.949888 0.815359 Ga\n0.000000 0.334335 0.376760 Ga\n0.000000 0.665665 0.623239 Ga\n0.000000 0.834335 0.123240 Ga\n0.000000 0.165665 0.876761 Ga\n0.000000 0.169659 0.486897 Ga\n0.000000 0.830341 0.513103 Ga\n0.000000 0.669659 0.013103 Ga\n0.000000 0.330341 0.986897 Ga\n0.000000 0.759001 0.323808 Ga\n0.000000 0.240999 0.676192 Ga\n0.000000 0.259001 0.176192 Ga\n0.000000 0.740999 0.823808 Ga\n0.000000 0.978604 0.367273 Ga\n0.000000 0.021396 0.632727 Ga\n0.000000 0.478604 0.132727 Ga\n0.000000 0.521396 0.867273 Ga\n0.500000 0.844582 0.405238 Rh\n0.500000 0.155418 0.594762 Rh\n0.500000 0.344582 0.094762 Rh\n0.500000 0.655418 0.905238 Rh\n0.500000 0.464643 0.403527 Rh\n0.500000 0.535357 0.596473 Rh\n0.500000 0.964643 0.096473 Rh\n0.500000 0.035357 0.903527 Rh\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Rh"
],
"chemical_system": "Eu-Ga-Rh",
"density": 7.785474353711061,
"density_atomic": 0.05633033447695083,
"volume": 781.1066702968693,
"volume_molar": 10.690759811596951,
"formula_full": "Eu4 Ga32 Rh8",
"formula_reduced": "Eu(Ga4Rh)2",
"formula_anonymous": "AB2C8",
"energy": -219.96261832,
"energy_per_atom": -4.999150416363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.96261832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.6251608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.353000Z",
"spacegroup": 55
},
{
"id": "mp-13840",
"created_at": "2022-09-04T14:41:26.534407Z",
"structure_string": "Ho6 Sc2 O12\n1.0\n4.567841 -4.730098 0.000000\n4.567841 4.730098 0.000000\n-0.330277 0.000000 6.567337\nHo Sc O\n6 2 12\ndirect\n0.747131 0.931708 0.439352 Ho\n0.931708 0.439352 0.747131 Ho\n0.439352 0.747131 0.931708 Ho\n0.252869 0.068292 0.560648 Ho\n0.068292 0.560648 0.252869 Ho\n0.560648 0.252869 0.068292 Ho\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.593571 0.463412 0.807231 O\n0.463412 0.807231 0.593571 O\n0.807231 0.593571 0.463412 O\n0.406429 0.536588 0.192769 O\n0.536588 0.192769 0.406429 O\n0.192769 0.406429 0.536588 O\n0.069548 0.913673 0.307179 O\n0.913673 0.307179 0.069548 O\n0.692821 0.930452 0.086327 O\n0.086327 0.692821 0.930452 O\n0.930452 0.086327 0.692821 O\n0.307179 0.069548 0.913673 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Sc",
"O"
],
"chemical_system": "Ho-O-Sc",
"density": 7.439786122499863,
"density_atomic": 0.07047410683328773,
"volume": 283.79217415712185,
"volume_molar": 8.54518209680311,
"formula_full": "Ho6 Sc2 O12",
"formula_reduced": "Ho3ScO6",
"formula_anonymous": "AB3C6",
"energy": -179.99172891,
"energy_per_atom": -8.9995864455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.74772891,
"band_gap": 4.423,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.941000Z",
"spacegroup": 148
},
{
"id": "mp-781314",
"created_at": "2022-09-04T14:41:26.541657Z",
"structure_string": "Li2 Cu2 C2 O6\n1.0\n5.037016 0.000000 0.000000\n-2.443043 4.481916 0.000000\n-0.029513 -2.683836 5.866077\nLi Cu C O\n2 2 2 6\ndirect\n0.244151 0.966412 0.668649 Li\n0.755849 0.033588 0.331351 Li\n0.601274 0.489246 0.771975 Cu\n0.398726 0.510754 0.228025 Cu\n0.934859 0.191931 0.740200 C\n0.065141 0.808069 0.259800 C\n0.676276 0.951202 0.739074 O\n0.194649 0.115953 0.785908 O\n0.930288 0.514178 0.691947 O\n0.069712 0.485822 0.308053 O\n0.805351 0.884047 0.214092 O\n0.323724 0.048798 0.260926 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.272586673923807,
"density_atomic": 0.09061423817827245,
"volume": 132.4295192593405,
"volume_molar": 6.645910047990663,
"formula_full": "Li2 Cu2 C2 O6",
"formula_reduced": "LiCuCO3",
"formula_anonymous": "ABCD3",
"energy": -45.50634105,
"energy_per_atom": -3.7921950875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.38434105,
"band_gap": 0.3342999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.649000Z",
"spacegroup": 2
},
{
"id": "mp-1426023",
"created_at": "2022-09-04T14:41:26.538027Z",
"structure_string": "Mn4 Nb4 Zn4 O18\n1.0\n2.660790 -4.608623 0.000000\n2.660790 4.608623 0.000000\n0.000000 0.000000 14.577560\nMn Nb Zn O\n4 4 4 18\ndirect\n0.333333 0.666667 0.017596 Mn\n0.333333 0.666667 0.517596 Mn\n0.666667 0.333333 0.982404 Mn\n0.666667 0.333333 0.482404 Mn\n0.000000 0.000000 0.643975 Nb\n0.000000 0.000000 0.143975 Nb\n0.000000 0.000000 0.856025 Nb\n0.000000 0.000000 0.356025 Nb\n0.666667 0.333333 0.710244 Zn\n0.333333 0.666667 0.297916 Zn\n0.333333 0.666667 0.797916 Zn\n0.666667 0.333333 0.210244 Zn\n0.688862 0.663211 0.588291 O\n0.000000 0.713448 0.750000 O\n0.663211 0.974348 0.411709 O\n0.311138 0.336789 0.411709 O\n0.974348 0.311138 0.588291 O\n0.713448 0.713448 0.250000 O\n0.025652 0.336789 0.911709 O\n0.336789 0.025652 0.588291 O\n0.336789 0.311138 0.088291 O\n0.025652 0.688862 0.411709 O\n0.663211 0.688862 0.911709 O\n0.688862 0.025652 0.088291 O\n0.713448 0.000000 0.750000 O\n0.286552 0.286552 0.750000 O\n0.286552 0.000000 0.250000 O\n0.974348 0.663211 0.088291 O\n0.000000 0.286552 0.250000 O\n0.311138 0.974348 0.911709 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Zn",
"O"
],
"chemical_system": "Mn-Nb-O-Zn",
"density": 5.299552878065039,
"density_atomic": 0.08391210944634707,
"volume": 357.5169328710754,
"volume_molar": 7.176724312776957,
"formula_full": "Mn4 Nb4 Zn4 O18",
"formula_reduced": "Mn2Nb2Zn2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -226.59018093,
"energy_per_atom": -7.553006031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.55218093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0781125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.482000Z",
"spacegroup": 158
},
{
"id": "mp-1110770",
"created_at": "2022-09-04T14:41:26.542608Z",
"structure_string": "Rb2 Na1 Nd1 I6\n1.0\n0.000000 6.245455 6.245455\n6.245455 0.000000 6.245455\n6.245455 6.245455 0.000000\nRb Na Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.751728 0.248272 0.248272 I\n0.248272 0.248272 0.751728 I\n0.248272 0.751728 0.751728 I\n0.248272 0.751728 0.248272 I\n0.751728 0.248272 0.751728 I\n0.751728 0.751728 0.248272 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Nd",
"I"
],
"chemical_system": "I-Na-Nd-Rb",
"density": 3.747652268761568,
"density_atomic": 0.020524744228225374,
"volume": 487.2167900756651,
"volume_molar": 29.340880904710264,
"formula_full": "Rb2 Na1 Nd1 I6",
"formula_reduced": "Rb2NaNdI6",
"formula_anonymous": "ABC2D6",
"energy": -33.52002633,
"energy_per_atom": -3.352002633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.24602633,
"band_gap": 3.1233,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.935000Z",
"spacegroup": 225
},
{
"id": "mp-1029044",
"created_at": "2022-09-04T14:41:26.543439Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.653576 -2.864078 0.000000\n1.653576 2.864078 0.000000\n0.000000 0.000000 37.660442\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333333 0.666667 0.708638 Te\n0.333333 0.666667 0.606465 Te\n0.666667 0.333333 0.281806 Mo\n0.333333 0.666667 0.093914 W\n0.333333 0.666667 0.469645 W\n0.666667 0.333333 0.657581 W\n0.333333 0.666667 0.326435 Se\n0.333333 0.666667 0.237154 Se\n0.666667 0.333333 0.053194 S\n0.666667 0.333333 0.428929 S\n0.666667 0.333333 0.134625 S\n0.666667 0.333333 0.510362 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.534113939642016,
"density_atomic": 0.03364006574938885,
"volume": 356.71749542338534,
"volume_molar": 17.901691408285686,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -89.00462065,
"energy_per_atom": -7.417051720833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.04862065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.946000Z",
"spacegroup": 156
},
{
"id": "mp-1214121",
"created_at": "2022-09-04T14:41:26.558679Z",
"structure_string": "Ca8 Nb4 Fe4 O24\n1.0\n4.476176 0.000005 -3.150363\n4.486117 5.643389 6.419306\n4.486137 -5.643456 6.419351\nCa Nb Fe O\n8 4 4 24\ndirect\n0.013217 0.348332 0.900507 Ca\n0.013220 0.848331 0.400507 Ca\n0.986780 0.651667 0.099493 Ca\n0.986781 0.151668 0.599493 Ca\n0.486777 0.599493 0.651667 Ca\n0.486778 0.099493 0.151668 Ca\n0.513222 0.400507 0.348333 Ca\n0.513222 0.900506 0.848333 Ca\n0.000002 0.250000 0.250000 Nb\n0.999999 0.750000 0.749999 Nb\n0.500000 0.250001 0.749999 Nb\n0.500001 0.750000 0.250000 Nb\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000001 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.907594 0.139745 0.111602 O\n0.907597 0.639745 0.611603 O\n0.092402 0.860254 0.888398 O\n0.092405 0.360255 0.388397 O\n0.592406 0.388401 0.860250 O\n0.592405 0.888401 0.360250 O\n0.407595 0.611600 0.139749 O\n0.407596 0.111600 0.639750 O\n0.204642 0.375210 0.672194 O\n0.204641 0.875210 0.172193 O\n0.795359 0.624790 0.327807 O\n0.795358 0.124789 0.827807 O\n0.295359 0.327807 0.124794 O\n0.295358 0.827807 0.624793 O\n0.704640 0.672194 0.875206 O\n0.704642 0.172193 0.375207 O\n0.298471 0.128675 0.921083 O\n0.298473 0.628674 0.421082 O\n0.701529 0.871326 0.078917 O\n0.701528 0.371326 0.578918 O\n0.201527 0.578914 0.871325 O\n0.201527 0.078914 0.371324 O\n0.798474 0.421086 0.128675 O\n0.798474 0.921085 0.628675 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Nb-O",
"density": 4.460345264128271,
"density_atomic": 0.08267317489523315,
"volume": 483.83287627080546,
"volume_molar": 7.284274213046136,
"formula_full": "Ca8 Nb4 Fe4 O24",
"formula_reduced": "Ca2NbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -326.74898784,
"energy_per_atom": -8.168724696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.23698784,
"band_gap": 2.0870999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.323000Z",
"spacegroup": 14
},
{
"id": "mp-30496",
"created_at": "2022-09-04T14:41:26.562600Z",
"structure_string": "Sr1 Cd1\n1.0\n4.081591 0.000000 0.000000\n0.000000 4.081591 0.000000\n0.000000 0.000000 4.081591\nSr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 4.884925589578841,
"density_atomic": 0.029413150474412363,
"volume": 67.99679625410673,
"volume_molar": 20.474313913563574,
"formula_full": "Sr1 Cd1",
"formula_reduced": "SrCd",
"formula_anonymous": "AB",
"energy": -3.26106189,
"energy_per_atom": -1.630530945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.26106189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.193000Z",
"spacegroup": 221
},
{
"id": "mp-859109",
"created_at": "2022-09-04T14:41:26.564132Z",
"structure_string": "Li9 Fe3 P6 O24\n1.0\n4.378974 -7.584606 0.000000\n4.378974 7.584606 0.000000\n0.000000 0.000000 6.889496\nLi Fe P O\n9 3 6 24\ndirect\n0.370795 0.069961 0.214125 Li\n0.930039 0.300834 0.214125 Li\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.979722 Li\n0.300834 0.370795 0.785875 Li\n0.699166 0.629205 0.214125 Li\n0.666667 0.333333 0.020278 Li\n0.069961 0.699166 0.785875 Li\n0.629205 0.930039 0.785875 Li\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.546252 Fe\n0.666667 0.333333 0.453748 Fe\n0.028216 0.681910 0.255851 P\n0.318090 0.346306 0.255851 P\n0.653694 0.971784 0.255851 P\n0.346306 0.028216 0.744149 P\n0.681910 0.653694 0.744149 P\n0.971784 0.318090 0.744149 P\n0.145524 0.950529 0.701618 O\n0.125749 0.727132 0.062882 O\n0.157621 0.705795 0.421695 O\n0.377229 0.866501 0.746192 O\n0.133499 0.510728 0.746192 O\n0.049471 0.194995 0.701618 O\n0.548175 0.842379 0.421695 O\n0.294205 0.451825 0.421695 O\n0.194995 0.145524 0.298382 O\n0.272868 0.398617 0.062882 O\n0.601383 0.874251 0.062882 O\n0.489272 0.622771 0.746192 O\n0.510728 0.377229 0.253808 O\n0.398617 0.125749 0.937118 O\n0.727132 0.601383 0.937118 O\n0.805005 0.854476 0.701618 O\n0.705795 0.548175 0.578305 O\n0.451825 0.157621 0.578305 O\n0.950529 0.805005 0.298382 O\n0.866501 0.489272 0.253808 O\n0.622771 0.133499 0.253808 O\n0.842379 0.294205 0.578305 O\n0.874251 0.272868 0.937118 O\n0.854476 0.049471 0.298382 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9021852235973395,
"density_atomic": 0.09177543476379098,
"volume": 457.63880180026837,
"volume_molar": 6.561822099235613,
"formula_full": "Li9 Fe3 P6 O24",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -299.6181379,
"energy_per_atom": -7.133765188095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.3621379,
"band_gap": 2.2931,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0366525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.898000Z",
"spacegroup": 147
},
{
"id": "mp-1181859",
"created_at": "2022-09-04T14:41:26.568517Z",
"structure_string": "K8 Fe8 P8 O28 F8\n1.0\n7.081596 0.000000 0.000000\n0.000000 10.320397 0.000000\n0.000000 0.000000 10.610001\nK Fe P O F\n8 8 8 28 8\ndirect\n0.569503 0.163842 0.053606 K\n0.930497 0.336158 0.553606 K\n0.930497 0.663842 0.053606 K\n0.569503 0.836158 0.553606 K\n0.069503 0.336158 0.946394 K\n0.430497 0.836158 0.946394 K\n0.069503 0.663842 0.446394 K\n0.430497 0.163842 0.446394 K\n0.000000 0.161069 0.250000 Fe\n0.500000 0.338931 0.750000 Fe\n0.500000 0.661069 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.838931 0.750000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.790269 0.428688 0.254386 P\n0.290269 0.928688 0.245614 P\n0.290269 0.071312 0.745614 P\n0.709731 0.071312 0.754386 P\n0.790269 0.571312 0.754386 P\n0.209731 0.571312 0.745614 P\n0.709731 0.928688 0.254386 P\n0.209731 0.428688 0.245614 P\n0.156308 0.007630 0.339232 O\n0.343692 0.507630 0.339232 O\n0.843692 0.992370 0.660768 O\n0.363987 0.184638 0.838915 O\n0.656308 0.492370 0.660768 O\n0.765844 0.995773 0.884344 O\n0.000000 0.492877 0.750000 O\n0.000000 0.507123 0.250000 O\n0.636013 0.184638 0.661085 O\n0.765844 0.004227 0.384344 O\n0.734156 0.504227 0.384344 O\n0.234156 0.995773 0.615656 O\n0.234156 0.004227 0.115656 O\n0.863987 0.315362 0.161085 O\n0.156308 0.992370 0.839232 O\n0.363987 0.815362 0.338915 O\n0.734156 0.495773 0.884344 O\n0.636013 0.815362 0.161085 O\n0.843692 0.007630 0.160768 O\n0.656308 0.507630 0.160768 O\n0.343692 0.492370 0.839232 O\n0.500000 0.992877 0.750000 O\n0.265844 0.495773 0.615656 O\n0.863987 0.684638 0.661085 O\n0.136013 0.684638 0.838915 O\n0.265844 0.504227 0.115656 O\n0.136013 0.315362 0.338915 O\n0.500000 0.007123 0.250000 O\n0.323175 0.291988 0.166716 F\n0.676825 0.708012 0.833284 F\n0.176825 0.208012 0.666716 F\n0.323175 0.708012 0.666716 F\n0.823175 0.791988 0.333284 F\n0.176825 0.791988 0.166716 F\n0.676825 0.291988 0.333284 F\n0.823175 0.208012 0.833284 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-O-P",
"density": 3.4419530083603997,
"density_atomic": 0.07737635631724107,
"volume": 775.4306723103055,
"volume_molar": 7.78292109712349,
"formula_full": "K8 Fe8 P8 O28 F8",
"formula_reduced": "K2Fe2P2O7F2",
"formula_anonymous": "A2B2C2D2E7",
"energy": -406.49409617,
"energy_per_atom": -6.774901602833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.51409617,
"band_gap": 3.2015,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.976000Z",
"spacegroup": 60
}
]
}