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=total_magnetization&page=144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=142",
"results": [
{
"id": "mp-795",
"created_at": "2022-09-04T14:46:01.528029Z",
"structure_string": "Li8 Si8\n1.0\n-4.663579 4.663579 2.870355\n4.663579 -4.663579 2.870355\n4.663579 4.663579 -2.870355\nLi Si\n8 8\ndirect\n0.489702 0.206193 0.554552 Li\n0.456193 0.401640 0.216491 Li\n0.185149 0.239702 0.783509 Li\n0.651640 0.935149 0.445448 Li\n0.760298 0.543807 0.945448 Li\n0.793807 0.348360 0.283509 Li\n0.064851 0.510298 0.716491 Li\n0.598360 0.814851 0.054552 Li\n0.919697 0.733036 0.591978 Si\n0.983036 0.891058 0.313339 Si\n0.577719 0.669697 0.686661 Si\n0.141058 0.327719 0.408022 Si\n0.330303 0.016964 0.908022 Si\n0.266964 0.858942 0.186661 Si\n0.672281 0.080303 0.813339 Si\n0.108942 0.422281 0.091978 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.8633805037850073,
"density_atomic": 0.06407457032310367,
"volume": 249.70904868059344,
"volume_molar": 9.398644001251414,
"formula_full": "Li8 Si8",
"formula_reduced": "LiSi",
"formula_anonymous": "AB",
"energy": -61.26709151,
"energy_per_atom": -3.829193219375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.83509151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.597000Z",
"spacegroup": 88
},
{
"id": "mp-24456",
"created_at": "2022-09-04T14:46:01.664563Z",
"structure_string": "Sr4 H8 N8 O20\n1.0\n9.072004 0.000000 0.000000\n0.000000 4.543144 0.000000\n0.000000 2.080454 12.581462\nSr H N O\n4 8 8 20\ndirect\n0.775808 0.120664 0.423655 Sr\n0.275808 0.879336 0.576345 Sr\n0.500342 0.933582 0.927881 Sr\n0.000342 0.066418 0.072119 Sr\n0.572169 0.095238 0.216949 H\n0.072169 0.904762 0.783051 H\n0.472166 0.157631 0.307638 H\n0.972166 0.842369 0.692362 H\n0.887647 0.141756 0.830862 H\n0.387647 0.858244 0.169138 H\n0.512659 0.610660 0.181312 H\n0.012659 0.389340 0.818688 H\n0.761532 0.472763 0.015365 N\n0.261532 0.527237 0.984635 N\n0.013896 0.471191 0.497201 N\n0.513896 0.528809 0.502799 N\n0.688985 0.007746 0.691236 N\n0.188985 0.992254 0.308764 N\n0.377727 0.426224 0.731463 N\n0.877727 0.573776 0.268537 N\n0.139470 0.380104 0.534217 O\n0.639470 0.619896 0.465783 O\n0.456365 0.490834 0.806053 O\n0.956365 0.509166 0.193947 O\n0.348217 0.149113 0.738407 O\n0.848217 0.850887 0.261593 O\n0.492733 0.253315 0.504229 O\n0.992733 0.746685 0.495771 O\n0.216315 0.988720 0.211038 O\n0.716315 0.011280 0.788962 O\n0.302692 0.974594 0.367996 O\n0.802692 0.025406 0.632004 O\n0.984983 0.193163 0.859637 O\n0.484983 0.806837 0.140363 O\n0.633813 0.395644 0.989255 O\n0.133813 0.604356 0.010745 O\n0.777333 0.752419 0.009932 O\n0.277333 0.247581 0.990068 O\n0.064668 0.769412 0.729709 O\n0.564668 0.230588 0.270291 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Sr",
"density": 2.531668789964965,
"density_atomic": 0.07713813695930227,
"volume": 518.5502473452764,
"volume_molar": 7.806956451615177,
"formula_full": "Sr4 H8 N8 O20",
"formula_reduced": "SrH2N2O5",
"formula_anonymous": "AB2C2D5",
"energy": -256.49428814,
"energy_per_atom": -6.412357203499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.75428814000003,
"band_gap": 2.2801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.639000Z",
"spacegroup": 4
},
{
"id": "mp-759121",
"created_at": "2022-09-04T14:46:08.668764Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.894275 0.000000 0.000000\n1.228098 6.385088 0.000000\n0.449541 2.191373 9.205695\nLi Fe Si O\n4 4 4 16\ndirect\n0.572413 0.844971 0.740434 Li\n0.433966 0.652954 0.328557 Li\n0.566034 0.347046 0.671443 Li\n0.427587 0.155029 0.259566 Li\n0.006416 0.934090 0.287844 Fe\n0.804170 0.638522 0.075318 Fe\n0.195830 0.361478 0.924682 Fe\n0.993584 0.065910 0.712156 Fe\n0.139120 0.712658 0.617843 Si\n0.279492 0.827234 0.999953 Si\n0.720508 0.172766 0.000047 Si\n0.860880 0.287342 0.382157 Si\n0.541925 0.732607 0.951358 O\n0.280022 0.898580 0.643908 O\n0.881082 0.810897 0.674210 O\n0.811355 0.935490 0.112623 O\n0.111153 0.656443 0.980017 O\n0.152710 0.699968 0.446224 O\n0.279126 0.847732 0.168526 O\n0.744195 0.525457 0.280324 O\n0.255805 0.474543 0.719676 O\n0.720874 0.152268 0.831474 O\n0.847290 0.300032 0.553776 O\n0.888847 0.343557 0.019983 O\n0.188645 0.064510 0.887377 O\n0.118918 0.189103 0.325790 O\n0.719978 0.101420 0.356092 O\n0.458075 0.267393 0.048642 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9690670142800375,
"density_atomic": 0.0808172685476471,
"volume": 346.460608025773,
"volume_molar": 7.451551961879967,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.53853706,
"energy_per_atom": -7.554947752142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.52253706,
"band_gap": 2.2924,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.750000Z",
"spacegroup": 2
},
{
"id": "mp-1235313",
"created_at": "2022-09-04T14:46:14.889925Z",
"structure_string": "Sr1 Li1 Al1 O3\n1.0\n3.691207 0.000000 0.000000\n0.000000 5.011640 0.000000\n0.000000 0.000000 3.691207\nSr Li Al O\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Li\n0.500001 0.500001 0.500001 Al\n0.500001 0.500001 0.000000 O\n0.500001 0.000000 0.500001 O\n0.000000 0.500001 0.500001 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O-Sr",
"density": 4.122935112703248,
"density_atomic": 0.08786877705023431,
"volume": 68.28364069036512,
"volume_molar": 6.8535615973773725,
"formula_full": "Sr1 Li1 Al1 O3",
"formula_reduced": "SrLiAlO3",
"formula_anonymous": "ABCD3",
"energy": -38.50370131,
"energy_per_atom": -6.417283551666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.44270131,
"band_gap": 3.2866000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.852000Z",
"spacegroup": 123
},
{
"id": "mp-1519724",
"created_at": "2022-09-04T14:46:02.805729Z",
"structure_string": "K1 Nd1 Sn2 O6\n1.0\n-0.000000 -4.086185 -4.086185\n4.086185 0.000000 -4.086185\n4.086185 -4.086185 -0.000000\nK Nd Sn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 -0.000000 -0.000000 Nd\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Nd",
"Sn",
"O"
],
"chemical_system": "K-Nd-O-Sn",
"density": 6.288559035819981,
"density_atomic": 0.07328514115901173,
"volume": 136.45330884063281,
"volume_molar": 8.217410330060432,
"formula_full": "K1 Nd1 Sn2 O6",
"formula_reduced": "KNd(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -67.15159864,
"energy_per_atom": -6.715159864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.02959864,
"band_gap": 1.1914999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.880000Z",
"spacegroup": 225
},
{
"id": "mp-8414",
"created_at": "2022-09-04T14:46:04.557747Z",
"structure_string": "K2 Hf1 F6\n1.0\n0.000000 4.379956 4.379956\n4.379956 0.000000 4.379956\n4.379956 4.379956 0.000000\nK Hf F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hf\n0.771341 0.228659 0.771341 F\n0.228659 0.228659 0.771341 F\n0.771341 0.771341 0.228659 F\n0.228659 0.771341 0.228659 F\n0.228659 0.771341 0.771341 F\n0.771341 0.228659 0.228659 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Hf",
"F"
],
"chemical_system": "F-Hf-K",
"density": 3.6627351872463776,
"density_atomic": 0.053555400406227076,
"volume": 168.05027936927792,
"volume_molar": 11.24469374576795,
"formula_full": "K2 Hf1 F6",
"formula_reduced": "K2HfF6",
"formula_anonymous": "AB2C6",
"energy": -56.92557123,
"energy_per_atom": -6.32506347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.15357123,
"band_gap": 6.8994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.993000Z",
"spacegroup": 225
},
{
"id": "mp-1234462",
"created_at": "2022-09-04T14:46:04.549712Z",
"structure_string": "Mg1 Zr2 H10 S6 O28\n1.0\n5.323547 0.122394 -0.021531\n-0.498131 8.869272 -0.273396\n0.159439 0.262444 12.706069\nMg Zr H S O\n1 2 10 6 28\ndirect\n0.754638 0.584014 0.273156 Mg\n0.759936 0.895924 0.816733 Zr\n0.214451 0.105699 0.170698 Zr\n0.429782 0.674480 0.560647 H\n0.595517 0.346505 0.476029 H\n0.274442 0.840851 0.538767 H\n0.679071 0.173416 0.482961 H\n0.430315 0.755910 0.443929 H\n0.520687 0.250385 0.589369 H\n0.130824 0.377737 0.826681 H\n0.970695 0.601089 0.088146 H\n0.327282 0.431513 0.907566 H\n0.727431 0.499423 0.072588 H\n0.765763 0.618927 0.701836 S\n0.261880 0.386842 0.294573 S\n0.262996 0.061900 0.675321 S\n0.713001 0.946429 0.322643 S\n0.254270 0.802785 0.992900 S\n0.715534 0.202477 0.005190 S\n0.896288 0.773646 0.680278 O\n0.175409 0.235450 0.332784 O\n0.586232 0.581132 0.616509 O\n0.505286 0.439015 0.344030 O\n0.940922 0.502394 0.717603 O\n0.076362 0.502313 0.317354 O\n0.623153 0.664280 0.802679 O\n0.306976 0.361387 0.179207 O\n0.232781 0.994046 0.570268 O\n0.709993 0.011791 0.427408 O\n0.025883 0.053683 0.737935 O\n0.962892 0.961598 0.269834 O\n0.352001 0.219969 0.667526 O\n0.645812 0.780393 0.329607 O\n0.456557 0.974438 0.735284 O\n0.523143 0.016199 0.253520 O\n0.065332 0.829079 0.908971 O\n0.903367 0.174663 0.093184 O\n0.780914 0.109415 0.914041 O\n0.181529 0.899101 0.086349 O\n0.245530 0.646797 0.025826 O\n0.708213 0.360643 0.983963 O\n0.505502 0.853866 0.954458 O\n0.469256 0.143582 0.050019 O\n0.226921 0.343138 0.886233 O\n0.802829 0.577236 0.121124 O\n0.320810 0.735841 0.506003 O\n0.656590 0.270026 0.524311 O\n",
"nsites": 47,
"nelements": 5,
"elements": [
"Mg",
"Zr",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-S-Zr",
"density": 2.3679752005165904,
"density_atomic": 0.07818814517725087,
"volume": 601.1141445221906,
"volume_molar": 7.702114874765138,
"formula_full": "Mg1 Zr2 H10 S6 O28",
"formula_reduced": "MgZr2H10(S3O14)2",
"formula_anonymous": "AB2C6D10E28",
"energy": -307.75256165,
"energy_per_atom": -6.547926843617022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.51656165,
"band_gap": 2.1603000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.369000Z",
"spacegroup": 1
},
{
"id": "mp-704634",
"created_at": "2022-09-04T14:47:29.529796Z",
"structure_string": "Ba2 Nd2 Fe4 O11\n1.0\n4.043068 -7.916409 0.000000\n4.043068 7.916409 0.000000\n0.000000 0.000000 3.961579\nBa Nd Fe O\n2 2 4 11\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.731936 0.731936 0.500000 Nd\n0.268064 0.268064 0.500000 Nd\n0.125531 0.874469 0.000000 Fe\n0.874469 0.125531 0.000000 Fe\n0.377218 0.622782 0.000000 Fe\n0.622782 0.377218 0.000000 Fe\n0.864125 0.655648 0.000000 O\n0.344352 0.135875 0.000000 O\n0.135875 0.344352 0.000000 O\n0.655648 0.864125 0.000000 O\n0.091336 0.908664 0.500000 O\n0.908664 0.091336 0.500000 O\n0.381516 0.618484 0.500000 O\n0.618484 0.381516 0.500000 O\n0.247580 0.752420 0.000000 O\n0.752420 0.247580 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O",
"density": 6.302565870196888,
"density_atomic": 0.0749231476967094,
"volume": 253.5931896096041,
"volume_molar": 8.037757282138976,
"formula_full": "Ba2 Nd2 Fe4 O11",
"formula_reduced": "Ba2Nd2Fe4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -150.35065214,
"energy_per_atom": -7.9131922178947365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.76965214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.932000Z",
"spacegroup": 65
},
{
"id": "mp-560767",
"created_at": "2022-09-04T14:47:36.262049Z",
"structure_string": "K2 Na2 Ti2 O6\n1.0\n5.559344 2.923375 0.000000\n-5.559344 2.923375 0.000000\n0.000000 0.711922 5.466394\nK Na Ti O\n2 2 2 6\ndirect\n0.737121 0.262879 0.250000 K\n0.262879 0.737121 0.750000 K\n0.422416 0.577584 0.250000 Na\n0.577584 0.422416 0.750000 Na\n0.947071 0.052929 0.750000 Ti\n0.052929 0.947071 0.250000 Ti\n0.761604 0.810615 0.495373 O\n0.810615 0.761604 0.995373 O\n0.189385 0.238396 0.004627 O\n0.238396 0.189385 0.504627 O\n0.213231 0.786769 0.250000 O\n0.786769 0.213231 0.750000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Na",
"Ti",
"O"
],
"chemical_system": "K-Na-O-Ti",
"density": 2.9523558961206975,
"density_atomic": 0.06753707422673864,
"volume": 177.68018732515765,
"volume_molar": 8.916792486127227,
"formula_full": "K2 Na2 Ti2 O6",
"formula_reduced": "KNaTiO3",
"formula_anonymous": "ABCD3",
"energy": -83.86141952,
"energy_per_atom": -6.9884516266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.73941952,
"band_gap": 3.542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.158000Z",
"spacegroup": 15
},
{
"id": "mp-1371699",
"created_at": "2022-09-04T14:47:38.681548Z",
"structure_string": "Mo8 O12\n1.0\n1.643660 -5.423361 0.000000\n1.643660 5.423361 0.000000\n0.000000 0.000000 16.224853\nMo O\n8 12\ndirect\n0.632844 0.367156 0.045338 Mo\n0.367156 0.632844 0.954662 Mo\n0.632844 0.367156 0.454662 Mo\n0.367156 0.632844 0.545338 Mo\n0.099932 0.900068 0.643562 Mo\n0.900068 0.099932 0.356438 Mo\n0.900068 0.099932 0.143562 Mo\n0.099932 0.900068 0.856438 Mo\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.482534 0.517466 0.852421 O\n0.517466 0.482534 0.147579 O\n0.517466 0.482534 0.352421 O\n0.482534 0.517466 0.647579 O\n0.741070 0.258930 0.926710 O\n0.258930 0.741070 0.073290 O\n0.258930 0.741070 0.426710 O\n0.741070 0.258930 0.573290 O\n0.186295 0.813705 0.750000 O\n0.813705 0.186295 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 5.5081860841390755,
"density_atomic": 0.06914148918580748,
"volume": 289.2619212503938,
"volume_molar": 8.709880031389533,
"formula_full": "Mo8 O12",
"formula_reduced": "Mo2O3",
"formula_anonymous": "A2B3",
"energy": -175.94728615000002,
"energy_per_atom": -8.7973643075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.08728615,
"band_gap": 0.5236000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.642000Z",
"spacegroup": 63
},
{
"id": "mp-1519555",
"created_at": "2022-09-04T14:47:24.159451Z",
"structure_string": "Sr8 Ce4 Zr4 O24\n1.0\n8.533818 0.000000 0.000000\n0.000000 8.533818 0.000000\n0.000000 0.000000 8.533818\nSr Ce Zr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.250000 0.750000 Zr\n0.750000 0.750000 0.250000 Zr\n0.212983 0.294331 0.492568 O\n0.212983 0.705669 0.507432 O\n0.787017 0.294331 0.507432 O\n0.787017 0.705669 0.492568 O\n0.294331 0.492568 0.212983 O\n0.705669 0.507432 0.212983 O\n0.294331 0.507432 0.787017 O\n0.705669 0.492568 0.787017 O\n0.492568 0.212983 0.294331 O\n0.507432 0.212983 0.705669 O\n0.507432 0.787017 0.294331 O\n0.492568 0.787017 0.705669 O\n0.287017 0.205669 0.007432 O\n0.287017 0.794331 0.992568 O\n0.712983 0.205669 0.992568 O\n0.712983 0.794331 0.007432 O\n0.205669 0.007432 0.287017 O\n0.794331 0.992568 0.287017 O\n0.205669 0.992568 0.712983 O\n0.794331 0.007432 0.712983 O\n0.007432 0.287017 0.205669 O\n0.992568 0.287017 0.794331 O\n0.992568 0.712983 0.205669 O\n0.007432 0.712983 0.794331 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Zr",
"O"
],
"chemical_system": "Ce-O-Sr-Zr",
"density": 5.371320296798783,
"density_atomic": 0.06436204904477336,
"volume": 621.4842534328586,
"volume_molar": 9.35666413574047,
"formula_full": "Sr8 Ce4 Zr4 O24",
"formula_reduced": "Sr2CeZrO6",
"formula_anonymous": "ABC2D6",
"energy": -333.9807675100001,
"energy_per_atom": -8.349519187750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.49276751,
"band_gap": 2.3353,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.131000Z",
"spacegroup": 201
},
{
"id": "mp-735022",
"created_at": "2022-09-04T14:47:29.143623Z",
"structure_string": "Sr16 P16 H16 O64\n1.0\n8.194012 0.000000 0.000000\n0.000000 9.428394 0.000000\n0.000000 0.000000 18.275780\nSr P H O\n16 16 16 64\ndirect\n0.621540 0.321059 0.374863 Sr\n0.121540 0.178941 0.625137 Sr\n0.378460 0.821059 0.125137 Sr\n0.878460 0.678941 0.874863 Sr\n0.378460 0.678941 0.625137 Sr\n0.878460 0.821059 0.374863 Sr\n0.621540 0.178941 0.874863 Sr\n0.121540 0.321059 0.125137 Sr\n0.369425 0.682490 0.382567 Sr\n0.869425 0.817510 0.617433 Sr\n0.630575 0.182490 0.117433 Sr\n0.130575 0.317510 0.882567 Sr\n0.630575 0.317510 0.617433 Sr\n0.130575 0.182490 0.382567 Sr\n0.369425 0.817510 0.882567 Sr\n0.869425 0.682490 0.117433 Sr\n0.751685 0.079398 0.495841 P\n0.251685 0.420602 0.504159 P\n0.248315 0.579398 0.004159 P\n0.748315 0.920602 0.995841 P\n0.248315 0.920602 0.504159 P\n0.748315 0.579398 0.495841 P\n0.751685 0.420602 0.995841 P\n0.251685 0.079398 0.004159 P\n0.017841 0.478606 0.294206 P\n0.517841 0.021394 0.705794 P\n0.982159 0.978606 0.205794 P\n0.482159 0.521394 0.794206 P\n0.982159 0.521394 0.705794 P\n0.482159 0.978606 0.294206 P\n0.017841 0.021394 0.794206 P\n0.517841 0.478606 0.205794 P\n0.585702 0.886915 0.496425 H\n0.085702 0.613085 0.503575 H\n0.414298 0.386915 0.003575 H\n0.914298 0.113085 0.996425 H\n0.414298 0.113085 0.503575 H\n0.914298 0.386915 0.496425 H\n0.585702 0.613085 0.996425 H\n0.085702 0.886915 0.003575 H\n0.285860 0.423882 0.281193 H\n0.785860 0.076118 0.718807 H\n0.714140 0.923882 0.218807 H\n0.214140 0.576118 0.781193 H\n0.714140 0.576118 0.718807 H\n0.214140 0.923882 0.281193 H\n0.285860 0.076118 0.781193 H\n0.785860 0.423882 0.218807 H\n0.590202 0.164177 0.496512 O\n0.090202 0.335823 0.503488 O\n0.409798 0.664177 0.003488 O\n0.909798 0.835823 0.996512 O\n0.409798 0.835823 0.503488 O\n0.909798 0.664177 0.496512 O\n0.590202 0.335823 0.996512 O\n0.090202 0.164177 0.003488 O\n0.846488 0.103990 0.424563 O\n0.346488 0.396010 0.575437 O\n0.153512 0.603990 0.075437 O\n0.653512 0.896010 0.924563 O\n0.153512 0.896010 0.575437 O\n0.653512 0.603990 0.424563 O\n0.846488 0.396010 0.924563 O\n0.346488 0.103990 0.075437 O\n0.849218 0.105819 0.566400 O\n0.349218 0.394181 0.433600 O\n0.150782 0.605819 0.933600 O\n0.650782 0.894181 0.066400 O\n0.150782 0.894181 0.433600 O\n0.650782 0.605819 0.566400 O\n0.849218 0.394181 0.066400 O\n0.349218 0.105819 0.933600 O\n0.708646 0.911944 0.497441 O\n0.208646 0.588056 0.502559 O\n0.291354 0.411944 0.002559 O\n0.791354 0.088056 0.997441 O\n0.291354 0.088056 0.502559 O\n0.791354 0.411944 0.497441 O\n0.708646 0.588056 0.997441 O\n0.208646 0.911944 0.002559 O\n0.076474 0.618837 0.327509 O\n0.576474 0.881163 0.672491 O\n0.923526 0.118837 0.172491 O\n0.423526 0.381163 0.827509 O\n0.923526 0.381163 0.672491 O\n0.423526 0.118837 0.327509 O\n0.076474 0.881163 0.827509 O\n0.576474 0.618837 0.172491 O\n0.171922 0.374153 0.278932 O\n0.671922 0.125847 0.721068 O\n0.828078 0.874153 0.221068 O\n0.328078 0.625847 0.778932 O\n0.828078 0.625847 0.721068 O\n0.328078 0.874153 0.278932 O\n0.171922 0.125847 0.778932 O\n0.671922 0.374153 0.221068 O\n0.941591 0.499326 0.216634 O\n0.441591 0.000674 0.783366 O\n0.058409 0.999326 0.283366 O\n0.558409 0.500674 0.716634 O\n0.058409 0.500674 0.783366 O\n0.558409 0.999326 0.216634 O\n0.941591 0.000674 0.716634 O\n0.441591 0.499326 0.283366 O\n0.909131 0.387746 0.343014 O\n0.409131 0.112254 0.656986 O\n0.090869 0.887746 0.156986 O\n0.590869 0.612254 0.843014 O\n0.090869 0.612254 0.656986 O\n0.590869 0.887746 0.343014 O\n0.909131 0.112254 0.843014 O\n0.409131 0.387746 0.156986 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Sr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sr",
"density": 3.4548553277323615,
"density_atomic": 0.07932458026099214,
"volume": 1411.9204870860942,
"volume_molar": 7.591771352821626,
"formula_full": "Sr16 P16 H16 O64",
"formula_reduced": "SrPHO4",
"formula_anonymous": "ABCD4",
"energy": -800.14752446,
"energy_per_atom": -7.144174325535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -756.17952446,
"band_gap": 5.2019,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.930000Z",
"spacegroup": 61
}
]
}