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=nsites&page=10215",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10213",
"results": [
{
"id": "mp-1228864",
"created_at": "2022-09-04T14:45:14.930398Z",
"structure_string": "Ba10 Pr5 Ir1 Ru4 O30\n1.0\n3.049298 -3.034007 -4.325411\n18.462517 0.000000 17.211386\n-3.049298 -3.034007 4.325411\nBa Pr Ir Ru O\n10 5 1 4 30\ndirect\n0.248078 0.251940 0.751922 Ba\n0.647659 0.450920 0.352341 Ba\n0.047682 0.650936 0.952318 Ba\n0.447536 0.850620 0.552464 Ba\n0.847598 0.050137 0.152402 Ba\n0.952464 0.349380 0.047536 Ba\n0.352318 0.549064 0.647682 Ba\n0.752341 0.749080 0.247659 Ba\n0.151922 0.948060 0.848078 Ba\n0.552402 0.149863 0.447598 Ba\n0.299981 0.400089 0.700019 Pr\n0.700000 0.600000 0.300000 Pr\n0.100019 0.799911 0.899981 Pr\n0.500141 0.000073 0.499859 Pr\n0.899859 0.199927 0.100141 Pr\n0.200000 0.100000 0.800000 Ir\n0.599915 0.299751 0.400085 Ru\n0.000024 0.499935 0.999976 Ru\n0.399976 0.700065 0.600024 Ru\n0.800085 0.900249 0.199915 Ru\n0.459325 0.345450 0.077833 O\n0.859472 0.545623 0.677982 O\n0.259621 0.745612 0.278279 O\n0.659661 0.945880 0.878082 O\n0.059736 0.145434 0.477742 O\n0.922167 0.345450 0.540675 O\n0.322018 0.545623 0.140528 O\n0.721721 0.745612 0.740379 O\n0.121918 0.945880 0.340339 O\n0.522258 0.145434 0.940264 O\n0.740339 0.254120 0.721918 O\n0.140379 0.454388 0.321721 O\n0.540528 0.654377 0.922018 O\n0.940675 0.854550 0.522167 O\n0.340264 0.054566 0.122258 O\n0.278082 0.254120 0.259661 O\n0.678279 0.454388 0.859621 O\n0.077982 0.654377 0.459472 O\n0.477833 0.854550 0.059325 O\n0.877742 0.054566 0.659736 O\n0.138068 0.454426 0.861932 O\n0.538252 0.654412 0.461748 O\n0.938362 0.854578 0.061638 O\n0.338491 0.054629 0.661509 O\n0.738056 0.254158 0.261944 O\n0.061509 0.145371 0.938491 O\n0.461638 0.345422 0.538362 O\n0.861748 0.545588 0.138252 O\n0.261932 0.745574 0.738068 O\n0.661944 0.945842 0.338056 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Ir-O-Pr-Ru",
"density": 6.522447650313462,
"density_atomic": 0.06226303242276514,
"volume": 803.0447290215594,
"volume_molar": 9.672096789487776,
"formula_full": "Ba10 Pr5 Ir1 Ru4 O30",
"formula_reduced": "Ba10Pr5Ir(Ru2O15)2",
"formula_anonymous": "AB4C5D10E30",
"energy": -373.70535396,
"energy_per_atom": -7.4741070792,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.09535396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0012794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.686000Z",
"spacegroup": 166
},
{
"id": "mp-1229129",
"created_at": "2022-09-04T14:45:09.798277Z",
"structure_string": "Ba10 Pr5 Nb2 Sn3 O30\n1.0\n-7.172677 -5.069914 0.053532\n5.363756 -0.027355 9.259423\n-1.825930 10.153155 3.065198\nBa Pr Nb Sn O\n10 5 2 3 30\ndirect\n0.650622 0.099894 0.698913 Ba\n0.449747 0.300409 0.099825 Ba\n0.852741 0.897994 0.298627 Ba\n0.247851 0.496342 0.499147 Ba\n0.050944 0.696679 0.900249 Ba\n0.750253 0.499591 0.500175 Ba\n0.549378 0.700106 0.901087 Ba\n0.952149 0.303658 0.100853 Ba\n0.347259 0.902006 0.301373 Ba\n0.149056 0.103321 0.699751 Ba\n0.798109 0.198349 0.398617 Pr\n0.600000 0.400000 0.800000 Pr\n0.999260 0.000133 0.998486 Pr\n0.401891 0.601651 0.201383 Pr\n0.200740 0.799867 0.601514 Pr\n0.700136 0.799548 0.600421 Nb\n0.499864 0.000452 0.999579 Nb\n0.900175 0.600369 0.200008 Sn\n0.299825 0.199631 0.399992 Sn\n0.100000 0.400000 0.800000 Sn\n0.985373 0.799811 0.126635 O\n0.384220 0.398636 0.325364 O\n0.783505 0.993937 0.529484 O\n0.185362 0.599121 0.726609 O\n0.584055 0.193857 0.929389 O\n0.655958 0.611867 0.171590 O\n0.055365 0.210268 0.372477 O\n0.463349 0.812284 0.573180 O\n0.855559 0.411425 0.771564 O\n0.260524 0.009379 0.970409 O\n0.013562 0.677116 0.398091 O\n0.412114 0.274449 0.598565 O\n0.806679 0.873085 0.792918 O\n0.213573 0.476944 0.997838 O\n0.606044 0.071765 0.192311 O\n0.815780 0.401364 0.274636 O\n0.214627 0.000189 0.473365 O\n0.615945 0.606143 0.670611 O\n0.014638 0.200879 0.873391 O\n0.416495 0.806063 0.070516 O\n0.144635 0.589732 0.227523 O\n0.544042 0.188133 0.428410 O\n0.939476 0.790621 0.629591 O\n0.344441 0.388575 0.828436 O\n0.736651 0.987716 0.026820 O\n0.787886 0.525551 0.001435 O\n0.186438 0.122884 0.201909 O\n0.593956 0.728235 0.407689 O\n0.986427 0.323056 0.602162 O\n0.393321 0.926915 0.807082 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Pr-Sn",
"density": 6.077685039192188,
"density_atomic": 0.05903843120606359,
"volume": 846.9059725771424,
"volume_molar": 10.200373954688501,
"formula_full": "Ba10 Pr5 Nb2 Sn3 O30",
"formula_reduced": "Ba10Pr5Nb2(SnO10)3",
"formula_anonymous": "A2B3C5D10E30",
"energy": -375.10480924,
"energy_per_atom": -7.5020961848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.49480924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9999369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.085000Z",
"spacegroup": 2
},
{
"id": "mp-1228268",
"created_at": "2022-09-04T14:45:09.455545Z",
"structure_string": "Ba2 Nd8 Co10 O30\n1.0\n2.760095 9.002123 0.000000\n-2.760095 9.002123 0.000000\n0.000000 6.240290 11.890486\nBa Nd Co O\n2 8 10 30\ndirect\n0.492275 0.507725 0.750000 Ba\n0.507725 0.492275 0.250000 Ba\n0.289186 0.305264 0.553125 Nd\n0.094861 0.102362 0.357259 Nd\n0.897638 0.905139 0.142741 Nd\n0.694736 0.710814 0.946875 Nd\n0.710814 0.694736 0.446875 Nd\n0.305264 0.289186 0.053125 Nd\n0.102362 0.094861 0.857259 Nd\n0.905139 0.897638 0.642741 Nd\n0.292644 0.306474 0.801760 Co\n0.095457 0.105165 0.599701 Co\n0.904543 0.894835 0.400299 Co\n0.707356 0.693526 0.198240 Co\n0.500000 0.500000 0.000000 Co\n0.894835 0.904543 0.900299 Co\n0.693525 0.707356 0.698240 Co\n0.500000 0.500000 0.500000 Co\n0.306475 0.292644 0.301760 Co\n0.105165 0.095457 0.099701 Co\n0.819588 0.250282 0.060850 O\n0.579886 0.082692 0.881399 O\n0.376830 0.913069 0.669670 O\n0.192682 0.667196 0.476399 O\n0.993844 0.469194 0.283106 O\n0.332804 0.807318 0.023601 O\n0.086931 0.623170 0.830330 O\n0.917308 0.420114 0.618601 O\n0.749718 0.180412 0.439150 O\n0.530806 0.006156 0.216894 O\n0.180412 0.749718 0.939150 O\n0.006156 0.530806 0.716894 O\n0.807318 0.332804 0.523601 O\n0.623170 0.086931 0.330330 O\n0.420114 0.917308 0.118601 O\n0.667196 0.192682 0.976399 O\n0.469194 0.993844 0.783106 O\n0.250282 0.819588 0.560850 O\n0.082692 0.579886 0.381399 O\n0.913069 0.376830 0.169670 O\n0.472837 0.319683 0.647211 O\n0.279787 0.115371 0.449510 O\n0.037142 0.962858 0.250000 O\n0.884629 0.720213 0.050490 O\n0.680317 0.527163 0.852789 O\n0.720213 0.884629 0.550490 O\n0.527163 0.680317 0.352789 O\n0.319683 0.472837 0.147211 O\n0.115371 0.279787 0.949510 O\n0.962858 0.037142 0.750000 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 7.0198245497154526,
"density_atomic": 0.0846196899674609,
"volume": 590.8790261371398,
"volume_molar": 7.11671333505915,
"formula_full": "Ba2 Nd8 Co10 O30",
"formula_reduced": "BaNd4(CoO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -378.65272242,
"energy_per_atom": -7.5730544484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.66272242,
"band_gap": 0.0096000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0366327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.077000Z",
"spacegroup": 15
},
{
"id": "mp-1201867",
"created_at": "2022-09-04T14:45:14.919023Z",
"structure_string": "Ti6 P8 N4 O32\n1.0\n17.843500 0.000000 0.000000\n0.000000 5.077874 0.000000\n0.000000 0.550672 8.776544\nTi P N O\n6 8 4 32\ndirect\n0.498445 0.764449 0.751464 Ti\n0.998445 0.235551 0.248536 Ti\n0.691221 0.451825 0.560093 Ti\n0.191221 0.548175 0.439907 Ti\n0.306387 0.068868 0.933443 Ti\n0.806387 0.931132 0.066557 Ti\n0.674784 0.927444 0.812929 P\n0.174784 0.072556 0.187071 P\n0.409516 0.546706 0.071184 P\n0.909516 0.453294 0.928816 P\n0.587775 0.957492 0.420338 P\n0.087775 0.042508 0.579662 P\n0.322042 0.615191 0.685472 P\n0.822042 0.384809 0.314528 P\n0.625226 0.417262 0.087403 N\n0.125226 0.582738 0.912597 N\n0.370864 0.059984 0.382917 N\n0.870864 0.940016 0.617083 N\n0.703502 0.702118 0.721378 O\n0.203502 0.297882 0.278622 O\n0.588455 0.887794 0.839228 O\n0.088455 0.112206 0.160772 O\n0.714047 0.909610 0.972121 O\n0.214047 0.090390 0.027879 O\n0.690584 0.202770 0.740515 O\n0.190584 0.797230 0.259485 O\n0.471053 0.613962 0.939812 O\n0.971053 0.386038 0.060188 O\n0.378267 0.267901 0.030428 O\n0.878267 0.732099 0.969572 O\n0.346396 0.756983 0.024967 O\n0.846396 0.243017 0.975033 O\n0.436861 0.553327 0.228353 O\n0.936861 0.446673 0.771647 O\n0.531073 0.884917 0.560104 O\n0.031073 0.115083 0.439896 O\n0.647255 0.728979 0.443709 O\n0.147255 0.271021 0.556291 O\n0.628888 0.213499 0.470063 O\n0.128888 0.786501 0.529937 O\n0.553367 0.987003 0.268348 O\n0.053367 0.012997 0.731652 O\n0.409044 0.629856 0.663641 O\n0.909044 0.370144 0.336359 O\n0.785038 0.411234 0.473930 O\n0.285038 0.588766 0.526070 O\n0.297754 0.880581 0.745361 O\n0.797754 0.119419 0.254639 O\n0.298556 0.376485 0.787763 O\n0.798556 0.623515 0.212237 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ti",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Ti",
"density": 2.303238918184103,
"density_atomic": 0.06287594196221843,
"volume": 795.2167146862711,
"volume_molar": 9.577813981090966,
"formula_full": "Ti6 P8 N4 O32",
"formula_reduced": "Ti3P4(NO8)2",
"formula_anonymous": "A2B3C4D16",
"energy": -391.95895176,
"energy_per_atom": -7.8391790352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.97495176,
"band_gap": 0.2651,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0006618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.448000Z",
"spacegroup": 4
},
{
"id": "mp-850407",
"created_at": "2022-09-04T14:45:10.208828Z",
"structure_string": "Li2 Mn2 P2 H24 O20\n1.0\n6.175722 0.000000 0.000000\n0.000000 6.875089 0.000000\n0.000000 0.000000 11.010496\nLi Mn P H O\n2 2 2 24 20\ndirect\n0.499330 0.000000 0.935662 Li\n0.500670 0.500000 0.435662 Li\n0.384187 0.000000 0.643534 Mn\n0.615813 0.500000 0.143534 Mn\n0.006561 0.000000 0.267390 P\n0.993439 0.500000 0.767390 P\n0.740967 0.000000 0.471900 H\n0.838290 0.000000 0.608938 H\n0.987716 0.119488 0.764472 H\n0.216461 0.220235 0.452466 H\n0.828661 0.154036 0.071993 H\n0.627008 0.183940 0.306030 H\n0.375423 0.244927 0.292223 H\n0.624577 0.255073 0.792223 H\n0.372992 0.316060 0.806030 H\n0.171339 0.345964 0.571993 H\n0.783539 0.279765 0.952466 H\n0.012284 0.380512 0.264472 H\n0.161710 0.500000 0.108938 H\n0.259033 0.500000 0.971900 H\n0.012284 0.619488 0.264472 H\n0.783539 0.720235 0.952466 H\n0.171339 0.654036 0.571993 H\n0.372992 0.683940 0.806030 H\n0.624577 0.744927 0.792223 H\n0.375423 0.755073 0.292223 H\n0.627008 0.816060 0.306030 H\n0.828661 0.845964 0.071993 H\n0.216461 0.779765 0.452466 H\n0.987716 0.880512 0.764472 H\n0.992700 0.000000 0.127664 O\n0.772061 0.000000 0.323189 O\n0.045922 0.000000 0.721153 O\n0.702045 0.000000 0.560437 O\n0.125307 0.185215 0.314266 O\n0.473195 0.198902 0.797335 O\n0.287310 0.262430 0.530752 O\n0.712690 0.237570 0.030752 O\n0.526805 0.301098 0.297335 O\n0.874693 0.314785 0.814266 O\n0.007300 0.500000 0.627664 O\n0.227939 0.500000 0.823189 O\n0.297955 0.500000 0.060437 O\n0.954078 0.500000 0.221153 O\n0.874693 0.685215 0.814266 O\n0.526805 0.698902 0.297335 O\n0.712690 0.762430 0.030752 O\n0.287310 0.737570 0.530752 O\n0.473195 0.801098 0.797335 O\n0.125307 0.814785 0.314266 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 1.8821624294263943,
"density_atomic": 0.10695400658546865,
"volume": 467.49066815037173,
"volume_molar": 5.630589215175974,
"formula_full": "Li2 Mn2 P2 H24 O20",
"formula_reduced": "LiMnP(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -294.46826401000004,
"energy_per_atom": -5.889365280200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.39226401,
"band_gap": 4.1674,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9978225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.566000Z",
"spacegroup": 31
},
{
"id": "mp-1196027",
"created_at": "2022-09-04T14:45:19.173825Z",
"structure_string": "Na4 Fe2 H16 S4 O24\n1.0\n8.279478 0.000000 0.000000\n0.000000 5.614731 0.000000\n0.000000 2.046116 11.158864\nNa Fe H S O\n4 2 16 4 24\ndirect\n0.069786 0.369290 0.362486 Na\n0.569786 0.630710 0.137514 Na\n0.930214 0.630710 0.637514 Na\n0.430214 0.369290 0.862486 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.139970 0.726026 0.158727 H\n0.639970 0.273974 0.341273 H\n0.860030 0.273974 0.841273 H\n0.360030 0.726026 0.658727 H\n0.948431 0.729070 0.186496 H\n0.448431 0.270930 0.313504 H\n0.051569 0.270930 0.813504 H\n0.551569 0.729070 0.686496 H\n0.200823 0.821474 0.851497 H\n0.700823 0.178526 0.648503 H\n0.799177 0.178526 0.148503 H\n0.299177 0.821474 0.351497 H\n0.284818 0.736649 0.973921 H\n0.784818 0.263351 0.526079 H\n0.715182 0.263351 0.026079 H\n0.215182 0.736649 0.473921 H\n0.287567 0.126914 0.134614 S\n0.787567 0.873086 0.365386 S\n0.712433 0.873086 0.865386 S\n0.212433 0.126914 0.634614 S\n0.129277 0.187430 0.073045 O\n0.629277 0.812570 0.426955 O\n0.870723 0.812570 0.926955 O\n0.370723 0.187430 0.573045 O\n0.416424 0.287630 0.076474 O\n0.916424 0.712370 0.423526 O\n0.583576 0.712370 0.923526 O\n0.083576 0.287630 0.576474 O\n0.323332 0.866397 0.128493 O\n0.823332 0.133603 0.371507 O\n0.676668 0.133603 0.871507 O\n0.176668 0.866397 0.628493 O\n0.274048 0.145857 0.265061 O\n0.774048 0.854143 0.234939 O\n0.725952 0.854143 0.734939 O\n0.225952 0.145857 0.765061 O\n0.039179 0.626824 0.166479 O\n0.539179 0.373176 0.333521 O\n0.960821 0.373176 0.833521 O\n0.460821 0.626824 0.666479 O\n0.220718 0.674706 0.912982 O\n0.720718 0.325294 0.587018 O\n0.779282 0.325294 0.087018 O\n0.279282 0.674706 0.412982 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.3432637160209806,
"density_atomic": 0.09638692138857916,
"volume": 518.7425771015909,
"volume_molar": 6.247881635021867,
"formula_full": "Na4 Fe2 H16 S4 O24",
"formula_reduced": "Na2FeH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -295.93010569,
"energy_per_atom": -5.9186021138000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.93010569,
"band_gap": 4.2919,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.705000Z",
"spacegroup": 14
},
{
"id": "mp-22046",
"created_at": "2022-09-04T14:45:19.124824Z",
"structure_string": "B50\n1.0\n8.866250 0.000000 0.000000\n0.000000 8.866250 0.000000\n0.000000 0.000000 4.925572\nB\n50\ndirect\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.628527 0.628527 0.392525 B\n0.128527 0.871473 0.892525 B\n0.871473 0.128527 0.892525 B\n0.371473 0.371473 0.392525 B\n0.371473 0.628527 0.607475 B\n0.628527 0.371473 0.607475 B\n0.128527 0.128527 0.107475 B\n0.871473 0.871473 0.107475 B\n0.745630 0.745630 0.573989 B\n0.245630 0.754370 0.073989 B\n0.754370 0.245630 0.073989 B\n0.254370 0.254370 0.573989 B\n0.254370 0.745630 0.426011 B\n0.745630 0.254370 0.426011 B\n0.245630 0.245630 0.926011 B\n0.754370 0.754370 0.926011 B\n0.585770 0.829762 0.405751 B\n0.329762 0.914230 0.905751 B\n0.670238 0.085770 0.905751 B\n0.414230 0.170238 0.405751 B\n0.414230 0.829762 0.594249 B\n0.585770 0.170238 0.594249 B\n0.329762 0.085770 0.094249 B\n0.670238 0.914230 0.094249 B\n0.914230 0.670238 0.094249 B\n0.170238 0.585770 0.594249 B\n0.829762 0.414230 0.594249 B\n0.085770 0.329762 0.094249 B\n0.085770 0.670238 0.905751 B\n0.914230 0.329762 0.905751 B\n0.170238 0.414230 0.405751 B\n0.829762 0.585770 0.405751 B\n0.582957 0.728505 0.087703 B\n0.228505 0.917043 0.587703 B\n0.771495 0.082957 0.587703 B\n0.417043 0.271495 0.087703 B\n0.417043 0.728505 0.912297 B\n0.582957 0.271495 0.912297 B\n0.228505 0.082957 0.412297 B\n0.771495 0.917043 0.412297 B\n0.917043 0.771495 0.412297 B\n0.271495 0.582957 0.912297 B\n0.728505 0.417043 0.912297 B\n0.082957 0.228505 0.412297 B\n0.082957 0.771495 0.587703 B\n0.917043 0.228505 0.587703 B\n0.271495 0.417043 0.087703 B\n0.728505 0.582957 0.087703 B\n",
"nsites": 50,
"nelements": 1,
"elements": [
"B"
],
"chemical_system": "B",
"density": 2.318186389316881,
"density_atomic": 0.12913185412271622,
"volume": 387.2011312753563,
"volume_molar": 4.663559429942868,
"formula_full": "B50",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy": -329.05199891,
"energy_per_atom": -6.5810399782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.05199891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.699000Z",
"spacegroup": 134
},
{
"id": "mp-561158",
"created_at": "2022-09-04T14:45:08.735227Z",
"structure_string": "Na8 Zr2 Mo8 O32\n1.0\n-5.620523 5.620523 5.939323\n5.620523 -5.620523 5.939323\n5.620523 5.620523 -5.939323\nNa Zr Mo O\n8 2 8 32\ndirect\n0.506251 0.393082 0.340453 Na\n0.052629 0.165798 0.659547 Na\n0.915798 0.756251 0.613169 Na\n0.834202 0.493749 0.886831 Na\n0.243749 0.856918 0.159547 Na\n0.143082 0.302629 0.386831 Na\n0.606918 0.947371 0.113169 Na\n0.697371 0.084202 0.840453 Na\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.165977 0.429946 0.093254 Mo\n0.413308 0.177278 0.593254 Mo\n0.584023 0.820054 0.406746 Mo\n0.822722 0.415977 0.236030 Mo\n0.336692 0.072722 0.906746 Mo\n0.927278 0.834023 0.263970 Mo\n0.179946 0.586692 0.763970 Mo\n0.570054 0.663308 0.736030 Mo\n0.800097 0.924118 0.536439 O\n0.734566 0.484317 0.089802 O\n0.355485 0.605236 0.589802 O\n0.013658 0.050097 0.375979 O\n0.074286 0.379767 0.602678 O\n0.508006 0.840288 0.552760 O\n0.044754 0.491994 0.332282 O\n0.675714 0.870233 0.897322 O\n0.287528 0.955246 0.447240 O\n0.241994 0.409712 0.947240 O\n0.777089 0.471608 0.397322 O\n0.129767 0.027089 0.805481 O\n0.620233 0.222911 0.694519 O\n0.394764 0.984566 0.750250 O\n0.736342 0.199903 0.124021 O\n0.362321 0.986342 0.036439 O\n0.515683 0.605485 0.250250 O\n0.972911 0.778392 0.102678 O\n0.387679 0.263658 0.463561 O\n0.355236 0.265434 0.749750 O\n0.705246 0.758006 0.167718 O\n0.949903 0.325882 0.963561 O\n0.462472 0.294754 0.052760 O\n0.075882 0.612321 0.875979 O\n0.674118 0.637679 0.624021 O\n0.015434 0.765683 0.410198 O\n0.394515 0.644764 0.910198 O\n0.159712 0.712472 0.667718 O\n0.221608 0.324286 0.194519 O\n0.528392 0.925714 0.305481 O\n0.234317 0.644515 0.249750 O\n0.590288 0.537528 0.832282 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Zr",
"density": 3.641609964160771,
"density_atomic": 0.06662229820058556,
"volume": 750.4994776592763,
"volume_molar": 9.039226989541275,
"formula_full": "Na8 Zr2 Mo8 O32",
"formula_reduced": "Na4Zr(MoO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -388.21802415,
"energy_per_atom": -7.764360483000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.61802415,
"band_gap": 3.6338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.859000Z",
"spacegroup": 88
},
{
"id": "mp-768855",
"created_at": "2022-09-04T14:45:09.418611Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.501456 0.000000 0.000000\n0.000000 5.093169 0.000000\n0.000000 1.334567 16.890097\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.028297 0.252207 0.881932 Li\n0.471703 0.252207 0.881932 Li\n0.528297 0.747793 0.118068 Li\n0.971703 0.747793 0.118068 Li\n0.250000 0.759909 0.299054 Li\n0.001432 0.249680 0.374755 Li\n0.498568 0.249680 0.374755 Li\n0.998568 0.750320 0.625245 Li\n0.501432 0.750320 0.625245 Li\n0.750000 0.240091 0.700946 Li\n0.750000 0.794038 0.921685 Mn\n0.250000 0.205962 0.078315 Mn\n0.750000 0.775561 0.420192 Mn\n0.250000 0.224439 0.579808 Mn\n0.250000 0.726995 0.958172 P\n0.750000 0.273005 0.041828 P\n0.250000 0.721429 0.458980 P\n0.750000 0.278571 0.541020 P\n0.750000 0.711696 0.768194 C\n0.250000 0.288304 0.231806 C\n0.750000 0.698923 0.273244 C\n0.250000 0.301077 0.726756 C\n0.750000 0.955842 0.782200 O\n0.250000 0.321868 0.800409 O\n0.750000 0.531960 0.827758 O\n0.059972 0.840822 0.912510 O\n0.440028 0.840822 0.912510 O\n0.750000 0.190271 0.954947 O\n0.250000 0.418744 0.962501 O\n0.750000 0.581256 0.037499 O\n0.250000 0.809729 0.045053 O\n0.940028 0.159178 0.087490 O\n0.559972 0.159178 0.087490 O\n0.250000 0.468040 0.172242 O\n0.750000 0.678132 0.199591 O\n0.250000 0.044158 0.217800 O\n0.750000 0.929317 0.303078 O\n0.250000 0.363372 0.303977 O\n0.750000 0.495937 0.326335 O\n0.064785 0.820542 0.406990 O\n0.435215 0.820542 0.406990 O\n0.750000 0.175007 0.458097 O\n0.250000 0.413307 0.468793 O\n0.750000 0.586693 0.531207 O\n0.250000 0.824993 0.541903 O\n0.935215 0.179458 0.593010 O\n0.564785 0.179458 0.593010 O\n0.250000 0.504063 0.673665 O\n0.750000 0.636628 0.696023 O\n0.250000 0.070683 0.696922 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.69911808021211,
"density_atomic": 0.08940033493014513,
"volume": 559.2820210245138,
"volume_molar": 6.736150110293804,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.54726888,
"energy_per_atom": -7.4309453776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.63926888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.477000Z",
"spacegroup": 11
},
{
"id": "mp-1200576",
"created_at": "2022-09-04T14:46:25.168357Z",
"structure_string": "Na1 Sc3 P8 H14 O24\n1.0\n7.711119 0.000000 0.000000\n-1.901630 9.584955 0.000000\n-2.019456 -4.734535 8.347502\nNa Sc P H O\n1 3 8 14 24\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Sc\n0.503004 0.237498 0.281575 Sc\n0.496996 0.762502 0.718425 Sc\n0.788467 0.524556 0.661609 P\n0.211533 0.475444 0.338391 P\n0.687465 0.121045 0.729601 P\n0.312535 0.878955 0.270399 P\n0.702799 0.568482 0.240702 P\n0.297201 0.431518 0.759298 P\n0.778846 0.003099 0.124241 P\n0.221154 0.996901 0.875759 P\n0.955576 0.560694 0.628613 H\n0.044424 0.439306 0.371387 H\n0.514586 0.149662 0.708491 H\n0.485414 0.850338 0.291509 H\n0.532558 0.582000 0.171615 H\n0.467442 0.418000 0.828385 H\n0.936708 0.088124 0.109441 H\n0.063292 0.911876 0.890559 H\n0.754670 0.710273 0.497739 H\n0.245330 0.289727 0.502261 H\n0.734137 0.211392 0.567199 H\n0.265863 0.788608 0.432801 H\n0.873975 0.815893 0.150446 H\n0.126025 0.184107 0.849554 H\n0.839406 0.535139 0.826030 O\n0.160594 0.464861 0.173970 O\n0.696296 0.648529 0.653367 O\n0.303704 0.351471 0.346633 O\n0.668522 0.350291 0.529687 O\n0.331478 0.649709 0.470313 O\n0.828741 0.258312 0.887379 O\n0.171259 0.741688 0.112621 O\n0.658882 0.954918 0.709383 O\n0.341118 0.045082 0.290617 O\n0.748792 0.117473 0.582113 O\n0.251208 0.882527 0.417887 O\n0.661992 0.423371 0.262403 O\n0.338008 0.576629 0.737597 O\n0.829158 0.579603 0.143503 O\n0.170842 0.420397 0.856497 O\n0.795973 0.726941 0.414734 O\n0.204027 0.273059 0.585266 O\n0.647938 0.871981 0.961117 O\n0.352062 0.128019 0.038883 O\n0.702608 0.120627 0.233459 O\n0.297392 0.879373 0.766541 O\n0.863570 0.920030 0.221289 O\n0.136430 0.079970 0.778711 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Sc",
"density": 2.163231614109243,
"density_atomic": 0.08104122348306907,
"volume": 616.9699549322065,
"volume_molar": 7.430959826585207,
"formula_full": "Na1 Sc3 P8 H14 O24",
"formula_reduced": "NaSc3P8(H7O12)2",
"formula_anonymous": "AB3C8D14E24",
"energy": -338.34532871,
"energy_per_atom": -6.7669065742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.85732871,
"band_gap": 5.0065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.232000Z",
"spacegroup": 2
},
{
"id": "mp-696031",
"created_at": "2022-09-04T14:46:24.790569Z",
"structure_string": "Zn4 Fe2 P4 H16 O24\n1.0\n5.126054 0.000000 0.000000\n0.000000 10.444374 0.000000\n0.000000 5.451379 9.253451\nZn Fe P H O\n4 2 4 16 24\ndirect\n0.805393 0.499994 0.856098 Zn\n0.305393 0.500006 0.643902 Zn\n0.194607 0.500006 0.143902 Zn\n0.694607 0.499994 0.356098 Zn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.783994 0.309111 0.692188 P\n0.283994 0.690889 0.807812 P\n0.216006 0.690889 0.307812 P\n0.716006 0.309111 0.192188 P\n0.783671 0.045131 0.703371 H\n0.283671 0.954869 0.796629 H\n0.216329 0.954869 0.296629 H\n0.716329 0.045131 0.203371 H\n0.950121 0.941023 0.662414 H\n0.450121 0.058977 0.837586 H\n0.049879 0.058977 0.337586 H\n0.549879 0.941023 0.162414 H\n0.887415 0.760410 0.966059 H\n0.387415 0.239590 0.533941 H\n0.112585 0.239590 0.033941 H\n0.612585 0.760410 0.466059 H\n0.611768 0.818016 0.991100 H\n0.111768 0.181984 0.508900 H\n0.388232 0.181984 0.008900 H\n0.888232 0.818016 0.491100 H\n0.801182 0.012299 0.631977 O\n0.301182 0.987701 0.868023 O\n0.198818 0.987701 0.368023 O\n0.698818 0.012299 0.131977 O\n0.799674 0.817045 0.006162 O\n0.299674 0.182955 0.493838 O\n0.200326 0.182955 0.993838 O\n0.700326 0.817045 0.506162 O\n0.754147 0.142740 0.808769 O\n0.254147 0.857260 0.691231 O\n0.245853 0.857260 0.191231 O\n0.745853 0.142740 0.308769 O\n0.571480 0.649833 0.843502 O\n0.071480 0.350167 0.656498 O\n0.428520 0.350167 0.156498 O\n0.928520 0.649833 0.343502 O\n0.628519 0.337937 0.555410 O\n0.128519 0.662063 0.944590 O\n0.371481 0.662063 0.444590 O\n0.871481 0.337937 0.055410 O\n0.649756 0.412069 0.743686 O\n0.149756 0.587931 0.756314 O\n0.350244 0.587931 0.256314 O\n0.850244 0.412069 0.243686 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Zn",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P-Zn",
"density": 3.0076946858913844,
"density_atomic": 0.10092544730027614,
"volume": 495.41519346690274,
"volume_molar": 5.966920059400641,
"formula_full": "Zn4 Fe2 P4 H16 O24",
"formula_reduced": "Zn2FeP2(H2O3)4",
"formula_anonymous": "AB2C2D8E12",
"energy": -307.99984852,
"energy_per_atom": -6.1599969704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.99984852,
"band_gap": 3.659,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.363000Z",
"spacegroup": 14
},
{
"id": "mp-1198267",
"created_at": "2022-09-04T14:46:21.298973Z",
"structure_string": "Pr4 S6 O40\n1.0\n3.336739 6.752816 0.000000\n-3.336739 6.752816 0.000000\n0.000000 3.711962 19.158857\nPr S O\n4 6 40\ndirect\n0.809833 0.784438 0.881976 Pr\n0.784438 0.809833 0.381976 Pr\n0.075702 0.110885 0.104022 Pr\n0.110885 0.075702 0.604022 Pr\n0.274115 0.654039 0.754689 S\n0.654039 0.274115 0.254689 S\n0.163114 0.153379 0.914495 S\n0.153379 0.163114 0.414495 S\n0.704040 0.764690 0.081114 S\n0.764690 0.704040 0.581114 S\n0.137203 0.048725 0.984375 O\n0.048725 0.137203 0.484375 O\n0.075549 0.118205 0.859774 O\n0.118205 0.075549 0.359774 O\n0.044552 0.395597 0.922329 O\n0.395597 0.044552 0.422329 O\n0.405340 0.047842 0.894434 O\n0.047842 0.405340 0.394434 O\n0.740524 0.813739 0.004976 O\n0.813739 0.740524 0.504976 O\n0.751117 0.875807 0.122320 O\n0.875807 0.751117 0.622320 O\n0.460081 0.859787 0.098478 O\n0.859787 0.460081 0.598478 O\n0.839114 0.517004 0.096541 O\n0.517004 0.839114 0.596541 O\n0.472804 0.464172 0.723247 O\n0.464172 0.472804 0.223247 O\n0.204055 0.876419 0.722894 O\n0.876419 0.204055 0.222894 O\n0.084373 0.645307 0.778663 O\n0.645307 0.084373 0.278663 O\n0.367481 0.631845 0.839878 O\n0.631845 0.367481 0.339878 O\n0.249154 0.295006 0.158106 O\n0.295006 0.249154 0.658106 O\n0.305694 0.384735 0.109740 O\n0.384735 0.305694 0.609740 O\n0.069327 0.806154 0.147855 O\n0.806154 0.069327 0.647855 O\n0.218764 0.668328 0.892368 O\n0.668328 0.218764 0.392368 O\n0.659552 0.344889 0.019974 O\n0.344889 0.659552 0.519974 O\n0.753906 0.653398 0.291721 O\n0.653398 0.753906 0.791721 O\n0.774681 0.126374 0.887685 O\n0.126374 0.774681 0.387685 O\n0.575612 0.519051 0.980928 O\n0.519051 0.575612 0.480928 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Pr",
"S",
"O"
],
"chemical_system": "O-Pr-S",
"density": 2.6848913316239025,
"density_atomic": 0.05791129265619476,
"volume": 863.3894652781768,
"volume_molar": 10.398905781212626,
"formula_full": "Pr4 S6 O40",
"formula_reduced": "Pr2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.39480402,
"energy_per_atom": -5.967896080399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.95480402,
"band_gap": 0.0431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0064755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.368000Z",
"spacegroup": 9
}
]
}