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=-updated_at&page=11568",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11566",
"results": [
{
"id": "mp-1097665",
"created_at": "2022-09-04T14:39:42.508857Z",
"structure_string": "Mg1 Co2 Si1\n1.0\n-4.806080 5.105246 7.239519\n4.806080 -5.105246 7.239519\n4.806080 5.105246 -7.239519\nMg Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.281860 0.281860 Co\n0.000000 0.718140 0.718140 Co\n0.000000 0.500000 0.500000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Si"
],
"chemical_system": "Co-Mg-Si",
"density": 0.39790227354223284,
"density_atomic": 0.00562966585569238,
"volume": 710.5217436582742,
"volume_molar": 106.9715488337691,
"formula_full": "Mg1 Co2 Si1",
"formula_reduced": "MgCo2Si",
"formula_anonymous": "ABC2",
"energy": -12.33188304,
"energy_per_atom": -3.08297076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.40288304,
"band_gap": 0.3609,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.705000Z",
"spacegroup": 71
},
{
"id": "mp-768442",
"created_at": "2022-09-04T14:39:46.681778Z",
"structure_string": "Li4 Mn4 B8 O20\n1.0\n9.305121 0.000000 0.000000\n0.000000 6.053043 0.000000\n0.000000 1.718926 6.675038\nLi Mn B O\n4 4 8 20\ndirect\n0.437953 0.665867 0.788444 Li\n0.062047 0.165867 0.788444 Li\n0.937953 0.834133 0.211556 Li\n0.562047 0.334133 0.211556 Li\n0.825189 0.778871 0.759221 Mn\n0.674811 0.278871 0.759221 Mn\n0.325189 0.721129 0.240779 Mn\n0.174811 0.221129 0.240779 Mn\n0.121012 0.679589 0.907706 B\n0.378988 0.179589 0.907706 B\n0.089133 0.737223 0.543240 B\n0.589133 0.762777 0.456760 B\n0.410867 0.237223 0.543240 B\n0.910867 0.262777 0.456760 B\n0.621012 0.820411 0.092294 B\n0.878988 0.320411 0.092294 B\n0.709791 0.914091 0.936348 O\n0.994918 0.788361 0.930083 O\n0.790209 0.414091 0.936348 O\n0.505082 0.288361 0.930083 O\n0.169712 0.662037 0.719250 O\n0.653747 0.686339 0.639069 O\n0.330288 0.162037 0.719250 O\n0.942324 0.742877 0.540445 O\n0.846253 0.186339 0.639069 O\n0.442324 0.757123 0.459555 O\n0.557676 0.242877 0.540445 O\n0.153747 0.813661 0.360931 O\n0.057676 0.257123 0.459555 O\n0.669712 0.837963 0.280750 O\n0.346253 0.313661 0.360931 O\n0.830288 0.337963 0.280750 O\n0.494918 0.711639 0.069917 O\n0.209791 0.585909 0.063652 O\n0.005082 0.211639 0.069917 O\n0.290209 0.085909 0.063652 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.8884983674289524,
"density_atomic": 0.09575312893636621,
"volume": 375.9668263574362,
"volume_molar": 6.289236526152664,
"formula_full": "Li4 Mn4 B8 O20",
"formula_reduced": "LiMnB2O5",
"formula_anonymous": "ABC2D5",
"energy": -288.23909093,
"energy_per_atom": -8.006641414722221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.82709093,
"band_gap": 1.2317999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.703000Z",
"spacegroup": 14
},
{
"id": "mp-690794",
"created_at": "2022-09-04T14:39:16.993895Z",
"structure_string": "Sr2 H1 N1\n1.0\n6.440039 -1.912926 0.000000\n6.440039 1.912926 0.000000\n5.871831 0.000000 3.264199\nSr H N\n2 1 1\ndirect\n0.761433 0.761433 0.761433 Sr\n0.238567 0.238567 0.238567 Sr\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"H",
"N"
],
"chemical_system": "H-N-Sr",
"density": 3.9281771431648442,
"density_atomic": 0.04973552433628613,
"volume": 80.42541128055774,
"volume_molar": 12.108328685310264,
"formula_full": "Sr2 H1 N1",
"formula_reduced": "Sr2HN",
"formula_anonymous": "ABC2",
"energy": -18.08917767,
"energy_per_atom": -4.5222944175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.54917767,
"band_gap": 1.8058,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.701000Z",
"spacegroup": 166
},
{
"id": "mp-756652",
"created_at": "2022-09-04T14:39:07.381075Z",
"structure_string": "Co4 P4 O16\n1.0\n5.737084 0.000000 0.000000\n1.158417 6.325419 0.000000\n1.763449 2.310940 8.790196\nCo P O\n4 4 16\ndirect\n0.328197 0.898685 0.805262 Co\n0.789931 0.174133 0.562041 Co\n0.210069 0.825867 0.437959 Co\n0.671803 0.101315 0.194738 Co\n0.816416 0.875816 0.894411 P\n0.668350 0.722931 0.513358 P\n0.331650 0.277069 0.486642 P\n0.183584 0.124184 0.105589 P\n0.629453 0.755828 0.862190 O\n0.070705 0.738230 0.879969 O\n0.249621 0.074548 0.951487 O\n0.842961 0.090812 0.762023 O\n0.858443 0.851230 0.539901 O\n0.417245 0.768063 0.610567 O\n0.761270 0.483759 0.543647 O\n0.393509 0.177013 0.651767 O\n0.606491 0.822987 0.348233 O\n0.238730 0.516241 0.456353 O\n0.582755 0.231937 0.389433 O\n0.141557 0.148770 0.460099 O\n0.157039 0.909188 0.237977 O\n0.750379 0.925452 0.048513 O\n0.929295 0.261770 0.120031 O\n0.370547 0.244172 0.137810 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.204656620444537,
"density_atomic": 0.07523712216962691,
"volume": 318.99146734893,
"volume_molar": 8.004214656725834,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -177.37858552,
"energy_per_atom": -7.390774396666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.83458552,
"band_gap": 0.9819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.701000Z",
"spacegroup": 2
},
{
"id": "mp-1195352",
"created_at": "2022-09-04T14:39:43.450943Z",
"structure_string": "Zn2 H16 C8 N4 O12\n1.0\n8.292106 0.000000 0.000000\n0.000000 10.465367 0.000000\n-4.456358 0.000000 8.706038\nZn H C N O\n2 16 8 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.528775 0.029322 0.886628 H\n0.471225 0.529322 0.613372 H\n0.471225 0.970678 0.113372 H\n0.528775 0.470678 0.386628 H\n0.391644 0.073700 0.692784 H\n0.608356 0.573700 0.807216 H\n0.608356 0.926300 0.307216 H\n0.391644 0.426300 0.192784 H\n0.125533 0.058531 0.711400 H\n0.874467 0.558531 0.788600 H\n0.874467 0.941469 0.288600 H\n0.125533 0.441469 0.211400 H\n0.141889 0.197011 0.066716 H\n0.858111 0.697011 0.433284 H\n0.858111 0.802989 0.933284 H\n0.141889 0.302989 0.566716 H\n0.253710 0.036828 0.814740 C\n0.746290 0.536828 0.685260 C\n0.746290 0.963172 0.185260 C\n0.253710 0.463172 0.314740 C\n0.320185 0.142042 0.355203 C\n0.679815 0.642042 0.144797 C\n0.679815 0.857958 0.644797 C\n0.320185 0.357958 0.855203 C\n0.402195 0.043641 0.795002 N\n0.597805 0.543641 0.704998 N\n0.597805 0.956359 0.204998 N\n0.402195 0.456359 0.295002 N\n0.296511 0.065973 0.428889 O\n0.703489 0.565973 0.071111 O\n0.703489 0.934027 0.571111 O\n0.296511 0.434027 0.928889 O\n0.964045 0.836294 0.927083 O\n0.035955 0.336294 0.572917 O\n0.035955 0.163706 0.072917 O\n0.964045 0.663706 0.427083 O\n0.254859 0.008982 0.939849 O\n0.745141 0.508982 0.560151 O\n0.745141 0.991018 0.060151 O\n0.254859 0.491018 0.439849 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.0792825583133496,
"density_atomic": 0.05559163203042622,
"volume": 755.5093899206396,
"volume_molar": 10.832818789532897,
"formula_full": "Zn2 H16 C8 N4 O12",
"formula_reduced": "ZnH8C4(NO3)2",
"formula_anonymous": "AB2C4D6E8",
"energy": -256.5112313,
"energy_per_atom": -6.1074102690476195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.8232313,
"band_gap": 3.4953000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0229596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.700000Z",
"spacegroup": 14
},
{
"id": "mp-1229203",
"created_at": "2022-09-04T14:39:39.828080Z",
"structure_string": "Ba10 Pr1 Y4 Cu20 O40\n1.0\n3.902500 0.000000 0.000000\n0.000000 3.901033 0.000000\n0.000000 1.950516 68.358264\nBa Pr Y Cu O\n10 1 4 20 40\ndirect\n0.500000 0.927132 0.145736 Ba\n0.500000 0.327150 0.345700 Ba\n0.500000 0.727157 0.545686 Ba\n0.500000 0.127130 0.745740 Ba\n0.500000 0.527303 0.945393 Ba\n0.500000 0.472697 0.054607 Ba\n0.500000 0.872870 0.254260 Ba\n0.500000 0.272843 0.454314 Ba\n0.500000 0.672850 0.654300 Ba\n0.500000 0.072868 0.854264 Ba\n0.500000 0.500000 0.000000 Pr\n0.500000 0.900005 0.199991 Y\n0.500000 0.300002 0.399996 Y\n0.500000 0.699998 0.600004 Y\n0.500000 0.099995 0.800009 Y\n0.000000 0.957369 0.085261 Cu\n0.000000 0.357406 0.285189 Cu\n0.000000 0.757405 0.485190 Cu\n0.000000 0.157408 0.685184 Cu\n0.000000 0.557404 0.885192 Cu\n0.000000 0.442596 0.114808 Cu\n0.000000 0.842592 0.314816 Cu\n0.000000 0.242595 0.514810 Cu\n0.000000 0.642594 0.714811 Cu\n0.000000 0.042631 0.914739 Cu\n0.000000 0.987342 0.025316 Cu\n0.000000 0.387777 0.224446 Cu\n0.000000 0.787781 0.424438 Cu\n0.000000 0.187782 0.624436 Cu\n0.000000 0.587768 0.824464 Cu\n0.000000 0.412232 0.175536 Cu\n0.000000 0.812218 0.375564 Cu\n0.000000 0.212219 0.575562 Cu\n0.000000 0.612223 0.775554 Cu\n0.000000 0.012658 0.974684 Cu\n0.000000 0.910491 0.179018 O\n0.000000 0.310494 0.379011 O\n0.000000 0.710497 0.579005 O\n0.000000 0.110491 0.779018 O\n0.000000 0.511237 0.977526 O\n0.000000 0.488763 0.022474 O\n0.000000 0.889509 0.220982 O\n0.000000 0.289503 0.420995 O\n0.000000 0.689506 0.620989 O\n0.000000 0.089509 0.820982 O\n0.000000 0.943592 0.112815 O\n0.000000 0.343601 0.312798 O\n0.000000 0.743592 0.512817 O\n0.000000 0.143601 0.712798 O\n0.000000 0.543630 0.912740 O\n0.000000 0.456370 0.087260 O\n0.000000 0.856399 0.287202 O\n0.000000 0.256408 0.487183 O\n0.000000 0.656399 0.687202 O\n0.000000 0.056408 0.887185 O\n0.500000 0.988712 0.022575 O\n0.500000 0.389447 0.221106 O\n0.500000 0.789441 0.421118 O\n0.500000 0.189440 0.621120 O\n0.500000 0.589446 0.821108 O\n0.500000 0.410554 0.178892 O\n0.500000 0.810560 0.378880 O\n0.500000 0.210559 0.578882 O\n0.500000 0.610553 0.778894 O\n0.500000 0.011288 0.977425 O\n0.000000 0.970855 0.058291 O\n0.000000 0.370967 0.258066 O\n0.000000 0.770971 0.458058 O\n0.000000 0.170963 0.658075 O\n0.000000 0.570970 0.858060 O\n0.000000 0.429030 0.141940 O\n0.000000 0.829037 0.341925 O\n0.000000 0.229029 0.541942 O\n0.000000 0.629033 0.741934 O\n0.000000 0.029145 0.941709 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Pr-Y",
"density": 6.032640077501922,
"density_atomic": 0.07206886831957725,
"volume": 1040.6712599873936,
"volume_molar": 8.356091750040852,
"formula_full": "Ba10 Pr1 Y4 Cu20 O40",
"formula_reduced": "Ba10PrY4(CuO2)20",
"formula_anonymous": "AB4C10D20E40",
"energy": -482.4204625,
"energy_per_atom": -6.432272833333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.9404625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.694000Z",
"spacegroup": 65
},
{
"id": "mp-568901",
"created_at": "2022-09-04T14:39:45.414262Z",
"structure_string": "Nb4 Fe8\n1.0\n2.380221 -4.122663 0.000000\n2.380221 4.122663 0.000000\n0.000000 0.000000 7.895206\nNb Fe\n4 8\ndirect\n0.333333 0.666667 0.433785 Nb\n0.666667 0.333333 0.566215 Nb\n0.666667 0.333333 0.933785 Nb\n0.333333 0.666667 0.066215 Nb\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.170116 0.829884 0.750000 Fe\n0.170116 0.340232 0.750000 Fe\n0.659768 0.829884 0.750000 Fe\n0.829884 0.170116 0.250000 Fe\n0.829884 0.659768 0.250000 Fe\n0.340232 0.170116 0.250000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nb",
"Fe"
],
"chemical_system": "Fe-Nb",
"density": 8.770380879850006,
"density_atomic": 0.07744487198970229,
"volume": 154.94892936998616,
"volume_molar": 7.776035527311291,
"formula_full": "Nb4 Fe8",
"formula_reduced": "NbFe2",
"formula_anonymous": "AB2",
"energy": -109.59865051,
"energy_per_atom": -9.133220875833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.59865051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4869197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.693000Z",
"spacegroup": 194
},
{
"id": "mp-560243",
"created_at": "2022-09-04T14:39:31.605843Z",
"structure_string": "Np8 H48 S4 O56\n1.0\n19.198452 0.000000 0.000000\n0.000000 7.981659 0.000000\n0.000000 0.897975 8.191449\nNp H S O\n8 48 4 56\ndirect\n0.643524 0.660711 0.803141 Np\n0.361105 0.240233 0.698595 Np\n0.856476 0.660711 0.303141 Np\n0.638895 0.759767 0.301405 Np\n0.861105 0.759767 0.801405 Np\n0.138895 0.240233 0.198595 Np\n0.143524 0.339289 0.696859 Np\n0.356476 0.339289 0.196859 Np\n0.713040 0.099054 0.323145 H\n0.094920 0.975232 0.627378 H\n0.500939 0.458411 0.710071 H\n0.905080 0.024768 0.372622 H\n0.286960 0.900946 0.676855 H\n0.764976 0.061549 0.645853 H\n0.235024 0.938451 0.354147 H\n0.434945 0.924721 0.621603 H\n0.411607 0.750064 0.001865 H\n0.114493 0.963440 0.812941 H\n0.786960 0.099054 0.823145 H\n0.885507 0.036560 0.187059 H\n0.155850 0.591876 0.372492 H\n0.548039 0.062572 0.191406 H\n0.700920 0.329183 0.993828 H\n0.344150 0.591876 0.872492 H\n0.451961 0.937428 0.808594 H\n0.385507 0.963440 0.312941 H\n0.011125 0.787001 0.552392 H\n0.799080 0.329183 0.493828 H\n0.511125 0.212999 0.947608 H\n0.048039 0.937428 0.308594 H\n0.065055 0.924721 0.121603 H\n0.980795 0.301365 0.113606 H\n0.480795 0.698635 0.386394 H\n0.951961 0.062572 0.691406 H\n0.655850 0.408124 0.127508 H\n0.565055 0.075279 0.378397 H\n0.213040 0.900946 0.176855 H\n0.614493 0.036560 0.687059 H\n0.519205 0.301365 0.613606 H\n0.999061 0.458411 0.210071 H\n0.019205 0.698635 0.886394 H\n0.088393 0.750064 0.501865 H\n0.299080 0.670817 0.006172 H\n0.588393 0.249936 0.998135 H\n0.844150 0.408124 0.627508 H\n0.405080 0.975232 0.127378 H\n0.594920 0.024768 0.872622 H\n0.200920 0.670817 0.506172 H\n0.499061 0.541589 0.289929 H\n0.988875 0.212999 0.447608 H\n0.264976 0.938451 0.854147 H\n0.488875 0.787001 0.052392 H\n0.000939 0.541589 0.789929 H\n0.934945 0.075279 0.878397 H\n0.911607 0.249936 0.498135 H\n0.735024 0.061549 0.145853 H\n0.657290 0.327828 0.500310 S\n0.342710 0.672172 0.499690 S\n0.842710 0.327828 0.000310 S\n0.157290 0.672172 0.999690 S\n0.798850 0.030422 0.733111 O\n0.052994 0.841723 0.504465 O\n0.981644 0.646858 0.826518 O\n0.369513 0.262418 0.922603 O\n0.759992 0.694891 0.312897 O\n0.018356 0.353142 0.173482 O\n0.123094 0.031039 0.707489 O\n0.447006 0.841723 0.004465 O\n0.450365 0.383826 0.205816 O\n0.904117 0.213089 0.024012 O\n0.552994 0.158277 0.995535 O\n0.446153 0.005850 0.700376 O\n0.130487 0.262418 0.422603 O\n0.553847 0.994150 0.299624 O\n0.404117 0.786911 0.475988 O\n0.623094 0.968961 0.792511 O\n0.343883 0.611108 0.989142 O\n0.876906 0.968961 0.292511 O\n0.646894 0.447990 0.348796 O\n0.221256 0.775858 0.021605 O\n0.946153 0.994150 0.799624 O\n0.853106 0.447990 0.848796 O\n0.643963 0.783174 0.524760 O\n0.332990 0.578839 0.356024 O\n0.869513 0.737582 0.577397 O\n0.950365 0.616174 0.294184 O\n0.856037 0.783174 0.024760 O\n0.740008 0.694891 0.812897 O\n0.947006 0.158277 0.495535 O\n0.832990 0.421161 0.143976 O\n0.656117 0.388892 0.010858 O\n0.701150 0.030422 0.233111 O\n0.481644 0.353142 0.673482 O\n0.146894 0.552010 0.151204 O\n0.298850 0.969578 0.766889 O\n0.356037 0.216826 0.475240 O\n0.278744 0.775858 0.521605 O\n0.259992 0.305109 0.187103 O\n0.053847 0.005850 0.200376 O\n0.049635 0.383826 0.705816 O\n0.201150 0.969578 0.266889 O\n0.167010 0.578839 0.856024 O\n0.156117 0.611108 0.489142 O\n0.518356 0.646858 0.326518 O\n0.376906 0.031039 0.207489 O\n0.143963 0.216826 0.975240 O\n0.095883 0.786911 0.975988 O\n0.240008 0.305109 0.687103 O\n0.721256 0.224142 0.478395 O\n0.353106 0.552010 0.651204 O\n0.630487 0.737582 0.077397 O\n0.843883 0.388892 0.510858 O\n0.778744 0.224142 0.978395 O\n0.667010 0.421161 0.643976 O\n0.595883 0.213089 0.524012 O\n0.549635 0.616174 0.794184 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Np",
"H",
"S",
"O"
],
"chemical_system": "H-Np-O-S",
"density": 3.927188679888043,
"density_atomic": 0.09241402283540436,
"volume": 1255.2207602368298,
"volume_molar": 6.516479399155518,
"formula_full": "Np8 H48 S4 O56",
"formula_reduced": "Np2H12SO14",
"formula_anonymous": "AB2C12D14",
"energy": -778.3734863,
"energy_per_atom": -6.710116261206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -739.9014863,
"band_gap": 0.5005999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0034202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.690000Z",
"spacegroup": 14
},
{
"id": "mp-1206793",
"created_at": "2022-09-04T14:39:38.823994Z",
"structure_string": "U2 I2 O1\n1.0\n3.836286 0.000000 0.000000\n0.000000 3.836286 0.000000\n0.000000 0.000000 13.749069\nU I O\n2 2 1\ndirect\n0.500000 0.500000 0.149857 U\n0.500000 0.500000 0.850143 U\n0.500000 0.500000 0.640304 I\n0.500000 0.500000 0.359696 I\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"I",
"O"
],
"chemical_system": "I-O-U",
"density": 6.120892551352915,
"density_atomic": 0.024710114569228555,
"volume": 202.34628965365008,
"volume_molar": 24.37115677116025,
"formula_full": "U2 I2 O1",
"formula_reduced": "U2I2O",
"formula_anonymous": "AB2C2",
"energy": -34.09891456,
"energy_per_atom": -6.819782911999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.65391456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3605289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.689000Z",
"spacegroup": 123
},
{
"id": "mp-1195328",
"created_at": "2022-09-04T14:39:13.775626Z",
"structure_string": "H20 S8 N4 O28\n1.0\n11.187514 0.000000 0.000000\n0.000000 7.456825 0.000000\n0.000000 2.492404 8.247003\nH S N O\n20 8 4 28\ndirect\n0.044155 0.895796 0.287207 H\n0.544155 0.104204 0.212793 H\n0.955845 0.104204 0.712793 H\n0.455845 0.895796 0.787207 H\n0.256938 0.419558 0.080440 H\n0.756938 0.580442 0.419560 H\n0.743062 0.580442 0.919560 H\n0.243062 0.419558 0.580440 H\n0.144617 0.418613 0.948637 H\n0.644617 0.581387 0.551363 H\n0.855383 0.581387 0.051363 H\n0.355383 0.418613 0.448637 H\n0.252776 0.258273 0.977820 H\n0.752776 0.741727 0.522180 H\n0.747224 0.741727 0.022180 H\n0.247224 0.258273 0.477820 H\n0.154322 0.247148 0.127009 H\n0.654322 0.752852 0.372991 H\n0.845678 0.752852 0.872991 H\n0.345678 0.247148 0.627009 H\n0.899473 0.086736 0.174882 S\n0.399473 0.913264 0.325118 S\n0.100527 0.913264 0.825118 S\n0.600527 0.086736 0.674882 S\n0.943608 0.315524 0.393101 S\n0.443608 0.684476 0.106899 S\n0.056392 0.684476 0.606899 S\n0.556392 0.315524 0.893101 S\n0.201808 0.336134 0.033785 N\n0.701808 0.663866 0.466215 N\n0.798192 0.663866 0.966215 N\n0.298192 0.336134 0.533785 N\n0.814638 0.942134 0.176052 O\n0.314638 0.057866 0.323948 O\n0.185362 0.057866 0.823948 O\n0.685362 0.942134 0.676052 O\n0.900595 0.259629 0.046819 O\n0.400595 0.740371 0.453181 O\n0.099405 0.740371 0.953181 O\n0.599405 0.259629 0.546819 O\n0.029940 0.009467 0.186956 O\n0.529940 0.990533 0.313044 O\n0.970060 0.990533 0.813044 O\n0.470060 0.009467 0.686956 O\n0.067992 0.309181 0.349553 O\n0.567992 0.690819 0.150447 O\n0.932008 0.690819 0.650447 O\n0.432008 0.309181 0.849553 O\n0.875506 0.476704 0.299462 O\n0.375506 0.523296 0.200538 O\n0.124494 0.523296 0.700538 O\n0.624494 0.476704 0.799462 O\n0.916549 0.264783 0.566044 O\n0.416549 0.735217 0.933956 O\n0.083451 0.735217 0.433956 O\n0.583451 0.264783 0.066044 O\n0.878188 0.125667 0.347594 O\n0.378188 0.874333 0.152406 O\n0.121812 0.874333 0.652406 O\n0.621812 0.125667 0.847594 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.88427094304582,
"density_atomic": 0.0872102547359814,
"volume": 687.9924864529156,
"volume_molar": 6.905312658736419,
"formula_full": "H20 S8 N4 O28",
"formula_reduced": "H5S2NO7",
"formula_anonymous": "AB2C5D7",
"energy": -354.67565468,
"energy_per_atom": -5.911260911333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.99565468,
"band_gap": 5.2538,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.687000Z",
"spacegroup": 14
},
{
"id": "mp-28516",
"created_at": "2022-09-04T14:39:40.757131Z",
"structure_string": "Lu6 Mn6 Ge12\n1.0\n2.697952 -9.181934 0.000000\n2.697952 9.181934 0.000000\n0.000000 0.000000 8.197642\nLu Mn Ge\n6 6 12\ndirect\n0.093635 0.906365 0.252051 Lu\n0.906365 0.093635 0.747949 Lu\n0.906365 0.093635 0.252051 Lu\n0.093635 0.906365 0.747949 Lu\n0.359405 0.640595 0.500000 Lu\n0.640595 0.359405 0.500000 Lu\n0.500000 0.000000 0.747927 Mn\n0.000000 0.500000 0.747927 Mn\n0.500000 0.000000 0.252073 Mn\n0.000000 0.500000 0.252073 Mn\n0.500000 0.500000 0.248612 Mn\n0.500000 0.500000 0.751388 Mn\n0.202697 0.797303 0.500000 Ge\n0.797303 0.202697 0.500000 Ge\n0.638156 0.361844 0.155412 Ge\n0.638156 0.361844 0.844588 Ge\n0.361844 0.638156 0.155412 Ge\n0.361844 0.638156 0.844588 Ge\n0.245707 0.245707 0.000000 Ge\n0.754293 0.754293 0.000000 Ge\n0.246357 0.246357 0.500000 Ge\n0.753643 0.753643 0.500000 Ge\n0.210916 0.789084 0.000000 Ge\n0.789084 0.210916 0.000000 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Mn",
"Ge"
],
"chemical_system": "Ge-Lu-Mn",
"density": 9.203616994754166,
"density_atomic": 0.059091350043221066,
"volume": 406.15081534684396,
"volume_molar": 10.191239082531093,
"formula_full": "Lu6 Mn6 Ge12",
"formula_reduced": "LuMnGe2",
"formula_anonymous": "ABC2",
"energy": -149.80585641,
"energy_per_atom": -6.24191068375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.80585641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0677144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 65
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1242.52180371,
"energy_per_atom": -8.628623636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.77780371,
"band_gap": 0.9926000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 143.7929839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
}
]
}