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=10201",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10199",
"results": [
{
"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-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-1203948",
"created_at": "2022-09-04T14:45:06.790834Z",
"structure_string": "P4 H24 N16 O6\n1.0\n5.635361 0.000000 0.000000\n-1.563563 8.003530 0.000000\n-1.684216 -1.308680 11.072305\nP H N O\n4 24 16 6\ndirect\n0.002507 0.757325 0.871357 P\n0.997493 0.242675 0.128643 P\n0.701271 0.805230 0.651903 P\n0.298729 0.194770 0.348097 P\n0.765144 0.550547 0.582368 H\n0.234856 0.449453 0.417632 H\n0.753195 0.679303 0.469427 H\n0.246805 0.320697 0.530573 H\n0.016243 0.007731 0.615993 H\n0.983757 0.992269 0.384007 H\n0.784130 0.092263 0.654485 H\n0.215870 0.907737 0.345515 H\n0.341968 0.837938 0.540659 H\n0.658032 0.162062 0.459341 H\n0.288188 0.723340 0.657207 H\n0.711812 0.276660 0.342793 H\n0.066354 0.732648 0.072407 H\n0.933646 0.267352 0.927593 H\n0.762024 0.680838 0.015064 H\n0.237976 0.319162 0.984936 H\n0.285911 0.586822 0.853656 H\n0.714089 0.413178 0.146344 H\n0.001390 0.494506 0.779128 H\n0.998610 0.505494 0.220872 H\n0.359375 0.918367 0.835746 H\n0.640625 0.081633 0.164254 H\n0.222955 0.026599 0.935091 H\n0.777045 0.973401 0.064909 H\n0.796297 0.671121 0.560499 N\n0.203703 0.328879 0.439501 N\n0.831023 0.988691 0.613443 N\n0.168977 0.011309 0.386557 N\n0.407564 0.813598 0.625170 N\n0.592436 0.186402 0.374830 N\n0.929421 0.750650 0.007965 N\n0.070579 0.249350 0.992035 N\n0.122126 0.605743 0.811328 N\n0.877874 0.394257 0.188672 N\n0.242397 0.912716 0.896724 N\n0.757603 0.087284 0.103276 N\n0.749993 0.763438 0.787458 N\n0.250007 0.236562 0.212542 N\n0.510201 0.319821 0.761162 N\n0.489799 0.680179 0.238838 N\n0.555683 0.354673 0.874909 O\n0.444317 0.645327 0.125091 O\n0.687498 0.313780 0.702579 O\n0.312502 0.686220 0.297421 O\n0.291939 0.291887 0.704859 O\n0.708061 0.708113 0.295141 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.5567867856040478,
"density_atomic": 0.10012179904257193,
"volume": 499.39174563513313,
"volume_molar": 6.014814773193775,
"formula_full": "P4 H24 N16 O6",
"formula_reduced": "P2H12N8O3",
"formula_anonymous": "A2B3C8D12",
"energy": -297.19376452,
"energy_per_atom": -5.9438752904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.29576452,
"band_gap": 3.297,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.431000Z",
"spacegroup": 2
},
{
"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-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-23772",
"created_at": "2022-09-04T14:44:13.997718Z",
"structure_string": "Tb2 Ag6 H12 C12 N12 O6\n1.0\n3.387824 -5.867884 0.000000\n3.387824 5.867884 0.000000\n0.000000 0.000000 18.430719\nTb Ag H C N O\n2 6 12 12 12 6\ndirect\n0.000000 0.000000 0.750000 Tb\n0.000000 0.000000 0.250000 Tb\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.446481 0.446481 0.792468 H\n0.553519 0.000000 0.792468 H\n0.000000 0.553519 0.792468 H\n0.000000 0.446481 0.292468 H\n0.553519 0.000000 0.707532 H\n0.553519 0.553519 0.292468 H\n0.446481 0.000000 0.292468 H\n0.553519 0.553519 0.207532 H\n0.000000 0.446481 0.207532 H\n0.000000 0.553519 0.707532 H\n0.446481 0.446481 0.707532 H\n0.446481 0.000000 0.207532 H\n0.653672 0.653672 0.903663 C\n0.346328 0.000000 0.903663 C\n0.000000 0.346328 0.903663 C\n0.000000 0.653672 0.403663 C\n0.346328 0.000000 0.596337 C\n0.653672 0.000000 0.403663 C\n0.000000 0.653672 0.096337 C\n0.346328 0.346328 0.096337 C\n0.653672 0.000000 0.096337 C\n0.653672 0.653672 0.596337 C\n0.000000 0.346328 0.596337 C\n0.346328 0.346328 0.403663 C\n0.743626 0.743626 0.849325 N\n0.743626 0.743626 0.650675 N\n0.000000 0.256374 0.849325 N\n0.000000 0.743626 0.349325 N\n0.256374 0.000000 0.650675 N\n0.256374 0.256374 0.349325 N\n0.743626 0.000000 0.349325 N\n0.256374 0.256374 0.150675 N\n0.743626 0.000000 0.150675 N\n0.000000 0.256374 0.650675 N\n0.000000 0.743626 0.150675 N\n0.256374 0.000000 0.849325 N\n0.639804 0.639804 0.250000 O\n0.000000 0.360196 0.250000 O\n0.000000 0.639804 0.750000 O\n0.360196 0.360196 0.750000 O\n0.360196 0.000000 0.250000 O\n0.639804 0.000000 0.750000 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Tb",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-Tb",
"density": 3.1393318551963447,
"density_atomic": 0.06823314208999416,
"volume": 732.7817314063292,
"volume_molar": 8.825829465770855,
"formula_full": "Tb2 Ag6 H12 C12 N12 O6",
"formula_reduced": "TbAg3H6C6(N2O)3",
"formula_anonymous": "AB3C3D6E6F6",
"energy": -331.33969764,
"energy_per_atom": -6.6267939528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.88569764,
"band_gap": 2.5225,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.962000Z",
"spacegroup": 193
},
{
"id": "mp-1019892",
"created_at": "2022-09-04T14:44:11.348844Z",
"structure_string": "La4 B16 O30\n1.0\n4.255833 0.000000 0.000000\n0.000000 9.265598 0.000000\n0.000000 5.659097 11.275799\nLa B O\n4 16 30\ndirect\n0.264828 0.856340 0.948137 La\n0.264828 0.143660 0.551863 La\n0.735172 0.143660 0.051863 La\n0.735172 0.856340 0.448137 La\n0.214334 0.892762 0.204379 B\n0.214334 0.107238 0.295621 B\n0.785666 0.107238 0.795621 B\n0.785666 0.892762 0.704379 B\n0.730907 0.715972 0.234524 B\n0.730907 0.284028 0.265476 B\n0.269093 0.284028 0.765476 B\n0.269093 0.715972 0.734524 B\n0.217794 0.404822 0.126671 B\n0.217794 0.595178 0.373329 B\n0.782206 0.595178 0.873329 B\n0.782206 0.404822 0.626671 B\n0.707755 0.584595 0.086682 B\n0.707755 0.415405 0.413318 B\n0.292245 0.415405 0.913318 B\n0.292245 0.584595 0.586682 B\n0.259137 0.970999 0.078899 O\n0.259137 0.029001 0.421101 O\n0.740863 0.029001 0.921101 O\n0.740863 0.970999 0.578899 O\n0.879026 0.858392 0.235225 O\n0.879026 0.141608 0.264775 O\n0.120974 0.141608 0.764775 O\n0.120974 0.858392 0.735225 O\n0.618359 0.724470 0.764236 O\n0.618359 0.275530 0.735764 O\n0.381641 0.275530 0.235764 O\n0.381641 0.724470 0.264236 O\n0.772862 0.711194 0.122908 O\n0.772862 0.288806 0.377092 O\n0.227138 0.288806 0.877092 O\n0.227138 0.711194 0.622908 O\n0.808313 0.659947 0.960486 O\n0.808313 0.340053 0.539514 O\n0.191687 0.340053 0.039514 O\n0.191687 0.659947 0.460486 O\n0.877945 0.426637 0.161048 O\n0.877945 0.573363 0.338952 O\n0.122055 0.573363 0.838952 O\n0.122055 0.426637 0.661048 O\n0.372125 0.554952 0.091478 O\n0.372125 0.445048 0.408522 O\n0.627875 0.445048 0.908522 O\n0.627875 0.554952 0.591478 O\n0.347267 0.000000 0.250000 O\n0.652733 0.000000 0.750000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.513558754562891,
"density_atomic": 0.11245134313298882,
"volume": 444.6367522784346,
"volume_molar": 5.355330218579968,
"formula_full": "La4 B16 O30",
"formula_reduced": "La2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -430.34587993,
"energy_per_atom": -8.6069175986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.73587993,
"band_gap": 4.2339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.601000Z",
"spacegroup": 13
},
{
"id": "mp-768667",
"created_at": "2022-09-04T14:44:13.279178Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.500106 0.000000 0.000000\n0.000000 9.416058 0.000000\n0.000000 4.588906 9.016113\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.244937 0.106394 0.559221 Li\n0.247324 0.088436 0.074878 Li\n0.458968 0.279930 0.726843 Li\n0.486572 0.269818 0.239778 Li\n0.012079 0.269568 0.243113 Li\n0.512079 0.730432 0.756887 Li\n0.986572 0.730182 0.760222 Li\n0.958968 0.720070 0.273157 Li\n0.747324 0.911564 0.925122 Li\n0.744937 0.893606 0.440779 Li\n0.756625 0.330528 0.929662 Fe\n0.752527 0.331818 0.446237 Fe\n0.252527 0.668182 0.553763 Fe\n0.256625 0.669472 0.070338 Fe\n0.253006 0.415955 0.936134 P\n0.252717 0.414601 0.425147 P\n0.752717 0.585399 0.574853 P\n0.753006 0.584045 0.063866 P\n0.738592 0.030461 0.633558 C\n0.757568 0.045711 0.133197 C\n0.257568 0.954289 0.866803 C\n0.238592 0.969539 0.366442 C\n0.754222 0.079913 0.992244 O\n0.752900 0.066592 0.493430 O\n0.277477 0.093327 0.762292 O\n0.718080 0.144327 0.670660 O\n0.246473 0.117072 0.263787 O\n0.742107 0.171228 0.158631 O\n0.062164 0.309688 0.953777 O\n0.436066 0.305865 0.941963 O\n0.067384 0.303650 0.437607 O\n0.439504 0.318775 0.411644 O\n0.724554 0.421250 0.713979 O\n0.278524 0.441738 0.563083 O\n0.755313 0.424093 0.204475 O\n0.262330 0.450764 0.074560 O\n0.762330 0.549236 0.925440 O\n0.255313 0.575907 0.795525 O\n0.778524 0.558262 0.436917 O\n0.224554 0.578750 0.286021 O\n0.567384 0.696350 0.562393 O\n0.939504 0.681225 0.588356 O\n0.936066 0.694135 0.058037 O\n0.562164 0.690312 0.046223 O\n0.242107 0.828772 0.841369 O\n0.746473 0.882928 0.736213 O\n0.218080 0.855673 0.329340 O\n0.777477 0.906673 0.237708 O\n0.252900 0.933408 0.506570 O\n0.254222 0.920087 0.007756 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7464613704741625,
"density_atomic": 0.09060686296531846,
"volume": 551.834578128353,
"volume_molar": 6.646451011448318,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.5798762,
"energy_per_atom": -7.311597524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.3198762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.439000Z",
"spacegroup": 4
},
{
"id": "mp-758818",
"created_at": "2022-09-04T14:44:11.728714Z",
"structure_string": "Li4 Mn6 P8 O32\n1.0\n7.644661 0.000000 0.000000\n-1.577137 7.541662 0.000000\n-2.965132 -3.665132 9.898411\nLi Mn P O\n4 6 8 32\ndirect\n0.528098 0.782128 0.269266 Li\n0.771139 0.252192 0.012241 Li\n0.480430 0.521343 0.484979 Li\n0.031283 0.275704 0.269484 Li\n0.003408 0.749408 0.225205 Mn\n0.956201 0.704803 0.719729 Mn\n0.501665 0.254058 0.221989 Mn\n0.490313 0.742364 0.790894 Mn\n0.446456 0.196551 0.715303 Mn\n0.996470 0.245648 0.786135 Mn\n0.710305 0.952306 0.097956 P\n0.871701 0.621663 0.399819 P\n0.638578 0.888963 0.599954 P\n0.203541 0.456649 0.093988 P\n0.784275 0.536053 0.905042 P\n0.369031 0.118150 0.397475 P\n0.134931 0.385040 0.596543 P\n0.283263 0.034651 0.906139 P\n0.920443 0.952315 0.164924 O\n0.819108 0.564612 0.056290 O\n0.557244 0.806441 0.105798 O\n0.820309 0.763152 0.327203 O\n0.532007 0.775221 0.452347 O\n0.504086 0.952950 0.678083 O\n0.002722 0.452730 0.675652 O\n0.698054 0.743761 0.671239 O\n0.696761 0.460388 0.381391 O\n0.204813 0.950142 0.377638 O\n0.933894 0.681278 0.885739 O\n0.683822 0.936116 0.946461 O\n0.714415 0.167334 0.162808 O\n0.206515 0.665071 0.166357 O\n0.410500 0.454079 0.168351 O\n0.321294 0.070547 0.057010 O\n0.273932 0.827370 0.830689 O\n0.778988 0.325456 0.838767 O\n0.577407 0.528371 0.830725 O\n0.045497 0.307010 0.098542 O\n0.310940 0.552410 0.621867 O\n0.807254 0.056366 0.624510 O\n0.316372 0.272179 0.337021 O\n0.010391 0.560100 0.326728 O\n0.509370 0.068936 0.323089 O\n0.475392 0.223322 0.551508 O\n0.976051 0.725020 0.553030 O\n0.033037 0.285513 0.448380 O\n0.200625 0.251253 0.674668 O\n0.438060 0.180116 0.887537 O\n0.184904 0.432109 0.943945 O\n0.077369 0.031824 0.832223 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2506852983340457,
"density_atomic": 0.08761515343317045,
"volume": 570.6775373981183,
"volume_molar": 6.873400917563265,
"formula_full": "Li4 Mn6 P8 O32",
"formula_reduced": "Li2Mn3(PO4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -385.86841491,
"energy_per_atom": -7.7173682982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.87641491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.460000Z",
"spacegroup": 1
},
{
"id": "mp-40160",
"created_at": "2022-09-04T14:44:07.322866Z",
"structure_string": "Ba10 Ta10 N9 O21\n1.0\n4.131576 0.000000 0.000000\n0.000000 4.137899 0.000000\n0.000000 0.000000 41.513117\nBa Ta N O\n10 10 9 21\ndirect\n0.000000 0.000000 0.798465 Ba\n0.000000 0.000000 0.900285 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.201535 Ba\n0.000000 0.000000 0.300318 Ba\n0.000000 0.000000 0.599930 Ba\n0.000000 0.000000 0.099715 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.400070 Ba\n0.000000 0.000000 0.699682 Ba\n0.500000 0.500000 0.852586 Ta\n0.500000 0.500000 0.048807 Ta\n0.500000 0.500000 0.951193 Ta\n0.500000 0.500000 0.147414 Ta\n0.500000 0.500000 0.349948 Ta\n0.500000 0.500000 0.249665 Ta\n0.500000 0.500000 0.550004 Ta\n0.500000 0.500000 0.449996 Ta\n0.500000 0.500000 0.750335 Ta\n0.500000 0.500000 0.650052 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.500000 0.898888 N\n0.500000 0.500000 0.101112 N\n0.500000 0.000000 0.350012 N\n0.500000 0.000000 0.450015 N\n0.500000 0.000000 0.549985 N\n0.500000 0.000000 0.249782 N\n0.500000 0.000000 0.649988 N\n0.500000 0.000000 0.750218 N\n0.000000 0.500000 0.848855 O\n0.000000 0.500000 0.949793 O\n0.000000 0.500000 0.050207 O\n0.000000 0.500000 0.151145 O\n0.000000 0.500000 0.350028 O\n0.000000 0.500000 0.450016 O\n0.000000 0.500000 0.549984 O\n0.000000 0.500000 0.649972 O\n0.500000 0.000000 0.849365 O\n0.500000 0.500000 0.799464 O\n0.500000 0.000000 0.050172 O\n0.500000 0.500000 0.200536 O\n0.500000 0.000000 0.949828 O\n0.500000 0.500000 0.400042 O\n0.500000 0.500000 0.300124 O\n0.500000 0.000000 0.150635 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.599958 O\n0.500000 0.500000 0.699876 O\n0.000000 0.500000 0.250085 O\n0.000000 0.500000 0.749915 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"N",
"O"
],
"chemical_system": "Ba-N-O-Ta",
"density": 8.527886417981325,
"density_atomic": 0.0704513028534286,
"volume": 709.710083062952,
"volume_molar": 8.547948037992779,
"formula_full": "Ba10 Ta10 N9 O21",
"formula_reduced": "Ba10Ta10(N3O7)3",
"formula_anonymous": "A9B10C10D21",
"energy": -452.7302779699999,
"energy_per_atom": -9.054605559399999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.05427796999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0489158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.923000Z",
"spacegroup": 47
},
{
"id": "mp-1221304",
"created_at": "2022-09-04T14:43:58.571634Z",
"structure_string": "Na6 Al6 Si6 O32\n1.0\n6.334605 -6.387534 0.000000\n6.334605 6.387534 0.000000\n-0.106300 0.000000 8.995360\nNa Al Si O\n6 6 6 32\ndirect\n0.316979 0.679910 0.320007 Na\n0.679910 0.320007 0.316979 Na\n0.320007 0.316979 0.679910 Na\n0.179910 0.816979 0.820007 Na\n0.820007 0.179910 0.816979 Na\n0.816979 0.820007 0.179910 Na\n0.995055 0.751735 0.502916 Al\n0.502916 0.995055 0.751735 Al\n0.751735 0.502916 0.995055 Al\n0.495055 0.002916 0.251735 Al\n0.251735 0.495055 0.002916 Al\n0.002916 0.251735 0.495055 Al\n0.500192 0.750020 0.001215 Si\n0.001215 0.500192 0.750020 Si\n0.750020 0.001215 0.500192 Si\n0.000192 0.501215 0.250020 Si\n0.250020 0.000192 0.501215 Si\n0.501215 0.250020 0.000192 Si\n0.947615 0.641110 0.653288 O\n0.653288 0.947615 0.641110 O\n0.641110 0.653288 0.947615 O\n0.058372 0.640093 0.355106 O\n0.350398 0.936065 0.363897 O\n0.363908 0.646730 0.062521 O\n0.936065 0.363897 0.350398 O\n0.646730 0.062521 0.363908 O\n0.640093 0.355106 0.058372 O\n0.062521 0.363908 0.646730 O\n0.355106 0.058372 0.640093 O\n0.363897 0.350398 0.936065 O\n0.436065 0.850398 0.863897 O\n0.146730 0.863908 0.562521 O\n0.140093 0.558372 0.855106 O\n0.562521 0.146730 0.863908 O\n0.855106 0.140093 0.558372 O\n0.863897 0.436065 0.850398 O\n0.447615 0.153288 0.141110 O\n0.153288 0.141110 0.447615 O\n0.141110 0.447615 0.153288 O\n0.558372 0.855106 0.140093 O\n0.850398 0.863897 0.436065 O\n0.863908 0.562521 0.146730 O\n0.935366 0.935366 0.935366 O\n0.072325 0.911497 0.072879 O\n0.911497 0.072879 0.072325 O\n0.072879 0.072325 0.911497 O\n0.411497 0.572325 0.572879 O\n0.572879 0.411497 0.572325 O\n0.435366 0.435366 0.435366 O\n0.572325 0.572879 0.411497 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.2362295483073913,
"density_atomic": 0.06868607437975803,
"volume": 727.9495946085854,
"volume_molar": 8.767629849835677,
"formula_full": "Na6 Al6 Si6 O32",
"formula_reduced": "Na3Al3Si3O16",
"formula_anonymous": "A3B3C3D16",
"energy": -342.99079179999995,
"energy_per_atom": -6.859815835999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.0067918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.047368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.688000Z",
"spacegroup": 161
},
{
"id": "mp-1196629",
"created_at": "2022-09-04T14:43:58.978491Z",
"structure_string": "Cr8 Fe4 O38\n1.0\n10.910207 0.000000 0.000000\n0.000000 5.607580 0.000000\n0.000000 5.416360 13.780281\nCr Fe O\n8 4 38\ndirect\n0.095893 0.350270 0.130072 Cr\n0.904107 0.649730 0.869928 Cr\n0.095893 0.649730 0.369928 Cr\n0.904107 0.350270 0.630072 Cr\n0.606379 0.261925 0.153739 Cr\n0.393621 0.738075 0.846261 Cr\n0.606379 0.738075 0.346261 Cr\n0.393621 0.261925 0.653739 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.346383 0.500000 0.250000 Fe\n0.653617 0.500000 0.750000 Fe\n0.105068 0.126102 0.072994 O\n0.894932 0.873898 0.927006 O\n0.105068 0.873898 0.427006 O\n0.894932 0.126102 0.572994 O\n0.091357 0.646604 0.049947 O\n0.908643 0.353396 0.950053 O\n0.091357 0.353396 0.450053 O\n0.908643 0.646604 0.549947 O\n0.974060 0.293356 0.194234 O\n0.025940 0.706644 0.805766 O\n0.974060 0.706644 0.305766 O\n0.025940 0.293356 0.694234 O\n0.219557 0.322551 0.202161 O\n0.780443 0.677449 0.797839 O\n0.219557 0.677449 0.297839 O\n0.780443 0.322551 0.702161 O\n0.671388 0.000000 0.250000 O\n0.328612 0.000000 0.750000 O\n0.700463 0.497873 0.118720 O\n0.299537 0.502127 0.881280 O\n0.700463 0.502127 0.381280 O\n0.299537 0.497873 0.618720 O\n0.473833 0.349751 0.193523 O\n0.526167 0.650249 0.806477 O\n0.473833 0.650249 0.306477 O\n0.526167 0.349751 0.693523 O\n0.575091 0.175579 0.063246 O\n0.424909 0.824421 0.936754 O\n0.575091 0.824421 0.436754 O\n0.424909 0.175579 0.563246 O\n0.892049 0.882466 0.101760 O\n0.107951 0.117534 0.898240 O\n0.892049 0.117534 0.398240 O\n0.107951 0.882466 0.601760 O\n0.347689 0.827961 0.122544 O\n0.652311 0.172039 0.877456 O\n0.347689 0.172039 0.377456 O\n0.652311 0.827961 0.622544 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 2.4567588565891003,
"density_atomic": 0.05930665941730162,
"volume": 843.0756426219046,
"volume_molar": 10.154240382393132,
"formula_full": "Cr8 Fe4 O38",
"formula_reduced": "Cr4Fe2O19",
"formula_anonymous": "A2B4C19",
"energy": -349.31081885000003,
"energy_per_atom": -6.986216377000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.18881885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.212000Z",
"spacegroup": 13
}
]
}