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=11496",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11494",
"results": [
{
"id": "mp-6575",
"created_at": "2022-09-04T14:39:13.623559Z",
"structure_string": "Ba32 Na8 B24 O72\n1.0\n-8.019220 8.019220 8.019220\n8.019220 -8.019220 8.019220\n8.019220 8.019220 -8.019220\nBa Na B O\n32 8 24 72\ndirect\n0.001361 0.751361 0.250000 Ba\n0.751361 0.001361 0.750000 Ba\n0.751361 0.250000 0.001361 Ba\n0.750000 0.498639 0.748639 Ba\n0.748639 0.750000 0.498639 Ba\n0.250000 0.001361 0.751361 Ba\n0.750000 0.751361 0.001361 Ba\n0.250000 0.748639 0.498639 Ba\n0.498639 0.250000 0.748639 Ba\n0.001361 0.750000 0.751361 Ba\n0.748639 0.498639 0.250000 Ba\n0.498639 0.748639 0.750000 Ba\n0.998639 0.248639 0.750000 Ba\n0.248639 0.998639 0.250000 Ba\n0.248639 0.750000 0.998639 Ba\n0.250000 0.501361 0.251361 Ba\n0.251361 0.250000 0.501361 Ba\n0.750000 0.998639 0.248639 Ba\n0.250000 0.248639 0.998639 Ba\n0.750000 0.251361 0.501361 Ba\n0.501361 0.750000 0.251361 Ba\n0.998639 0.250000 0.248639 Ba\n0.251361 0.501361 0.750000 Ba\n0.501361 0.251361 0.250000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.250000 Na\n0.250000 0.500000 0.000000 Na\n0.000000 0.250000 0.500000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.750000 0.500000 0.000000 Na\n0.000000 0.750000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.733592 0.983592 0.967184 B\n0.483592 0.233592 0.467184 B\n0.016408 0.483592 0.750000 B\n0.233592 0.266408 0.750000 B\n0.233592 0.467184 0.483592 B\n0.266408 0.750000 0.233592 B\n0.750000 0.016408 0.483592 B\n0.467184 0.483592 0.233592 B\n0.750000 0.233592 0.266408 B\n0.516408 0.250000 0.983592 B\n0.967184 0.733592 0.983592 B\n0.983592 0.967184 0.733592 B\n0.250000 0.766408 0.733592 B\n0.532816 0.516408 0.766408 B\n0.250000 0.983592 0.516408 B\n0.733592 0.250000 0.766408 B\n0.766408 0.532816 0.516408 B\n0.766408 0.733592 0.250000 B\n0.983592 0.516408 0.250000 B\n0.516408 0.766408 0.532816 B\n0.266408 0.016408 0.032816 B\n0.483592 0.750000 0.016408 B\n0.032816 0.266408 0.016408 B\n0.016408 0.032816 0.266408 B\n0.355599 0.000994 0.598611 O\n0.794436 0.250000 0.705564 O\n0.250000 0.044436 0.455564 O\n0.411129 0.455564 0.705564 O\n0.250000 0.705564 0.794436 O\n0.044436 0.088871 0.794436 O\n0.088871 0.794436 0.044436 O\n0.794436 0.044436 0.088871 O\n0.500994 0.145395 0.402383 O\n0.098611 0.500994 0.855599 O\n0.145395 0.243013 0.644401 O\n0.256987 0.402383 0.401389 O\n0.243013 0.644401 0.145395 O\n0.855599 0.098611 0.500994 O\n0.402383 0.401389 0.256987 O\n0.855599 0.256987 0.354605 O\n0.098611 0.097617 0.243013 O\n0.097617 0.243013 0.098611 O\n0.401389 0.644401 0.999006 O\n0.402383 0.500994 0.145395 O\n0.145395 0.402383 0.500994 O\n0.354605 0.855599 0.256987 O\n0.644401 0.999006 0.401389 O\n0.243013 0.098611 0.097617 O\n0.354605 0.999006 0.097617 O\n0.999006 0.401389 0.644401 O\n0.500994 0.855599 0.098611 O\n0.256987 0.354605 0.855599 O\n0.644401 0.145395 0.243013 O\n0.401389 0.256987 0.402383 O\n0.999006 0.097617 0.354605 O\n0.097617 0.354605 0.999006 O\n0.499006 0.854605 0.597617 O\n0.901389 0.499006 0.144401 O\n0.854605 0.756987 0.355599 O\n0.743013 0.597617 0.598611 O\n0.756987 0.355599 0.854605 O\n0.144401 0.901389 0.499006 O\n0.597617 0.598611 0.743013 O\n0.144401 0.743013 0.645395 O\n0.901389 0.902383 0.756987 O\n0.902383 0.756987 0.901389 O\n0.598611 0.355599 0.000994 O\n0.597617 0.499006 0.854605 O\n0.854605 0.597617 0.499006 O\n0.645395 0.144401 0.743013 O\n0.455564 0.250000 0.044436 O\n0.756987 0.901389 0.902383 O\n0.645395 0.000994 0.902383 O\n0.000994 0.598611 0.355599 O\n0.499006 0.144401 0.901389 O\n0.743013 0.645395 0.144401 O\n0.705564 0.411129 0.455564 O\n0.598611 0.743013 0.597617 O\n0.000994 0.902383 0.645395 O\n0.902383 0.645395 0.000994 O\n0.544436 0.294436 0.588871 O\n0.955564 0.544436 0.750000 O\n0.294436 0.205564 0.750000 O\n0.294436 0.588871 0.544436 O\n0.205564 0.750000 0.294436 O\n0.750000 0.955564 0.544436 O\n0.588871 0.544436 0.294436 O\n0.750000 0.294436 0.205564 O\n0.955564 0.911129 0.205564 O\n0.911129 0.205564 0.955564 O\n0.544436 0.750000 0.955564 O\n0.205564 0.955564 0.911129 O\n0.455564 0.705564 0.411129 O\n0.044436 0.455564 0.250000 O\n0.705564 0.794436 0.250000 O\n0.355599 0.854605 0.756987 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Ba",
"Na",
"B",
"O"
],
"chemical_system": "B-Ba-Na-O",
"density": 4.821756309986557,
"density_atomic": 0.06592991756122246,
"volume": 2062.7964516065185,
"volume_molar": 9.134154846178664,
"formula_full": "Ba32 Na8 B24 O72",
"formula_reduced": "Ba4Na(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -1003.77519372,
"energy_per_atom": -7.380699953823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -954.31119372,
"band_gap": 3.9839,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.06019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.186000Z",
"spacegroup": 230
},
{
"id": "mp-1026681",
"created_at": "2022-09-04T14:39:21.051551Z",
"structure_string": "Na1 Mg14 Mo1\n1.0\n6.347867 -0.102830 0.000000\n-3.262987 5.651659 0.000000\n0.000000 0.000000 10.021244\nNa Mg Mo\n1 14 1\ndirect\n0.167513 0.333756 0.125000 Na\n0.171439 0.335719 0.625000 Mg\n0.168071 0.834035 0.625000 Mg\n0.667407 0.334354 0.125000 Mg\n0.666435 0.336446 0.625000 Mg\n0.667407 0.833051 0.125000 Mg\n0.666435 0.829987 0.625000 Mg\n0.325687 0.151093 0.366938 Mg\n0.325687 0.151093 0.883062 Mg\n0.325687 0.674594 0.366938 Mg\n0.325687 0.674594 0.883062 Mg\n0.826785 0.163393 0.379508 Mg\n0.826785 0.163393 0.870492 Mg\n0.844008 0.672004 0.363878 Mg\n0.844008 0.672004 0.886122 Mg\n0.180961 0.840480 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo-Na",
"density": 2.140948595349101,
"density_atomic": 0.0449236943678358,
"volume": 356.1594883312978,
"volume_molar": 13.40526607337908,
"formula_full": "Na1 Mg14 Mo1",
"formula_reduced": "NaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -32.0657979,
"energy_per_atom": -2.00411236875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.0657979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7381147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.186000Z",
"spacegroup": 38
},
{
"id": "mp-1200813",
"created_at": "2022-09-04T14:39:32.476617Z",
"structure_string": "Hg2 C8 N12 Cl4 O8\n1.0\n16.583647 0.000000 0.000000\n0.000000 4.927326 0.000000\n0.000000 3.802859 11.316475\nHg C N Cl O\n2 8 12 4 8\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.386633 0.273271 0.697770 C\n0.886633 0.726729 0.802230 C\n0.613367 0.726729 0.302230 C\n0.113367 0.273271 0.197770 C\n0.256862 0.861972 0.980081 C\n0.756862 0.138028 0.519919 C\n0.743138 0.138028 0.019919 C\n0.243138 0.861972 0.480081 C\n0.353189 0.123712 0.787998 N\n0.853189 0.876288 0.712002 N\n0.646811 0.876288 0.212002 N\n0.146811 0.123712 0.287998 N\n0.342317 0.831542 0.823395 N\n0.842317 0.168458 0.676605 N\n0.657683 0.168458 0.176605 N\n0.157683 0.831542 0.323395 N\n0.294571 0.746354 0.918500 N\n0.794571 0.253646 0.581500 N\n0.705429 0.253646 0.081500 N\n0.205429 0.746354 0.418500 N\n0.563091 0.856828 0.681244 Cl\n0.063091 0.143172 0.818756 Cl\n0.436909 0.143172 0.318756 Cl\n0.936909 0.856828 0.181244 Cl\n0.415163 0.442506 0.613474 O\n0.915163 0.557494 0.886526 O\n0.584837 0.557494 0.386526 O\n0.084837 0.442506 0.113474 O\n0.217392 0.927068 0.049763 O\n0.717392 0.072932 0.450237 O\n0.782608 0.072932 0.950237 O\n0.282608 0.927068 0.549763 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Hg",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Hg-N-O",
"density": 1.679304113507696,
"density_atomic": 0.03676854184235234,
"volume": 924.7035181807684,
"volume_molar": 16.3785139639759,
"formula_full": "Hg2 C8 N12 Cl4 O8",
"formula_reduced": "HgC4N6(ClO2)2",
"formula_anonymous": "AB2C4D4E6",
"energy": -233.83030005,
"energy_per_atom": -6.87736176617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.54630005,
"band_gap": 0.9763000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0058516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.185000Z",
"spacegroup": 14
},
{
"id": "mp-1100377",
"created_at": "2022-09-04T14:39:10.899234Z",
"structure_string": "Ca3 Sn12 S27\n1.0\n0.000037 0.000021 -6.356978\n-7.190975 -12.455072 0.000076\n-7.190921 12.455041 0.000000\nCa Sn S\n3 12 27\ndirect\n0.999977 0.671756 0.671756 Ca\n0.000023 0.328244 0.000001 Ca\n0.000000 0.000000 0.328242 Ca\n0.000000 0.000000 0.000002 Sn\n0.123911 0.333326 0.666664 Sn\n0.876089 0.666674 0.333337 Sn\n0.500007 0.181838 0.181836 Sn\n0.499993 0.818162 0.999998 Sn\n0.500000 0.000000 0.818163 Sn\n0.389875 0.850874 0.504854 Sn\n0.389827 0.495155 0.346011 Sn\n0.389894 0.653966 0.149121 Sn\n0.610125 0.149126 0.653979 Sn\n0.610106 0.346034 0.495155 Sn\n0.610173 0.504845 0.850856 Sn\n0.499987 0.517952 0.517941 S\n0.500013 0.482048 0.999989 S\n0.500000 0.000000 0.482041 S\n0.113621 0.827320 0.375861 S\n0.113597 0.624153 0.451469 S\n0.113624 0.548540 0.172687 S\n0.886379 0.172680 0.548541 S\n0.886376 0.451460 0.624147 S\n0.886403 0.375847 0.827317 S\n0.759609 0.881597 0.836446 S\n0.759620 0.163559 0.045156 S\n0.759613 0.954846 0.118404 S\n0.240391 0.118403 0.954850 S\n0.240387 0.045154 0.163559 S\n0.240380 0.836441 0.881597 S\n0.232529 0.901418 0.678236 S\n0.232531 0.321766 0.223181 S\n0.232533 0.776815 0.098590 S\n0.767471 0.098582 0.776818 S\n0.767467 0.223185 0.321775 S\n0.767469 0.678234 0.901416 S\n0.668478 0.737898 0.505440 S\n0.668460 0.494590 0.232468 S\n0.668469 0.767554 0.262115 S\n0.331522 0.262102 0.767542 S\n0.331531 0.232446 0.494562 S\n0.331540 0.505410 0.737878 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.5151616418027576,
"density_atomic": 0.03688389152469393,
"volume": 1138.7084785205166,
"volume_molar": 16.327292243466637,
"formula_full": "Ca3 Sn12 S27",
"formula_reduced": "CaSn4S9",
"formula_anonymous": "AB4C9",
"energy": -199.13314381,
"energy_per_atom": -4.741265328809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.55214381,
"band_gap": 1.033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.184000Z",
"spacegroup": 150
},
{
"id": "mp-1199479",
"created_at": "2022-09-04T14:39:40.190851Z",
"structure_string": "Ca10 Si12 O44\n1.0\n3.710510 5.629711 0.000000\n-3.710510 5.629711 0.000000\n0.000000 3.001866 22.940714\nCa Si O\n10 12 44\ndirect\n0.520006 0.754574 0.962380 Ca\n0.754574 0.520006 0.462380 Ca\n0.229381 0.487591 0.536446 Ca\n0.487591 0.229381 0.036446 Ca\n0.023640 0.257123 0.946147 Ca\n0.257123 0.023640 0.446147 Ca\n0.736740 0.998915 0.547197 Ca\n0.998915 0.736740 0.047197 Ca\n0.490868 0.895012 0.705721 Ca\n0.895012 0.490868 0.205721 Ca\n0.944875 0.261146 0.091440 Si\n0.261146 0.944875 0.591440 Si\n0.730089 0.065354 0.410513 Si\n0.065354 0.730089 0.910513 Si\n0.132113 0.875213 0.179071 Si\n0.875213 0.132113 0.679071 Si\n0.109326 0.879399 0.319707 Si\n0.879399 0.109326 0.819707 Si\n0.521046 0.684182 0.095034 Si\n0.684182 0.521046 0.595034 Si\n0.308152 0.493364 0.405287 Si\n0.493364 0.308152 0.905287 Si\n0.045498 0.137124 0.154313 O\n0.137124 0.045498 0.654313 O\n0.863880 0.968324 0.349408 O\n0.968324 0.863880 0.849408 O\n0.392801 0.775499 0.157537 O\n0.775499 0.392801 0.657537 O\n0.228455 0.624554 0.342331 O\n0.624554 0.228455 0.842331 O\n0.605848 0.851125 0.054364 O\n0.851125 0.605848 0.554364 O\n0.130581 0.412859 0.442826 O\n0.412859 0.130581 0.942826 O\n0.109862 0.343041 0.050091 O\n0.343041 0.109862 0.550091 O\n0.641585 0.895836 0.448615 O\n0.895836 0.641585 0.948615 O\n0.388997 0.601721 0.055394 O\n0.601721 0.388997 0.555394 O\n0.374018 0.637036 0.446437 O\n0.637036 0.374018 0.946437 O\n0.860048 0.120743 0.055410 O\n0.120743 0.860048 0.555410 O\n0.869210 0.136625 0.451902 O\n0.136625 0.869210 0.951902 O\n0.745824 0.480370 0.118373 O\n0.480370 0.745824 0.618373 O\n0.521921 0.278183 0.388020 O\n0.278183 0.521921 0.888020 O\n0.105821 0.881533 0.249505 O\n0.881533 0.105821 0.749505 O\n0.332111 0.650612 0.750287 O\n0.650612 0.332111 0.250287 O\n0.009958 0.739119 0.156219 O\n0.739119 0.009958 0.656219 O\n0.246515 0.010599 0.340980 O\n0.010599 0.246515 0.840980 O\n0.605167 0.152695 0.134812 O\n0.152695 0.605167 0.634812 O\n0.714135 0.621168 0.336395 O\n0.621168 0.714135 0.836395 O\n0.268527 0.093836 0.782542 O\n0.093836 0.268527 0.282542 O\n0.733043 0.660683 0.790495 O\n0.660683 0.733043 0.290495 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.4979937078973387,
"density_atomic": 0.06886321614590385,
"volume": 958.4216900378656,
"volume_molar": 8.74507624976533,
"formula_full": "Ca10 Si12 O44",
"formula_reduced": "Ca5(Si3O11)2",
"formula_anonymous": "A5B6C22",
"energy": -459.57555344,
"energy_per_atom": -6.963265961212121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.49155344,
"band_gap": 0.2749999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0025829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.183000Z",
"spacegroup": 9
},
{
"id": "mp-675987",
"created_at": "2022-09-04T14:39:26.996239Z",
"structure_string": "Ag7 S2 I2\n1.0\n4.248406 0.000000 0.000000\n-1.692152 4.023497 0.000000\n-0.508832 -1.355089 17.909484\nAg S I\n7 2 2\ndirect\n0.761028 0.804162 0.688968 Ag\n0.234961 0.030452 0.918160 Ag\n0.335472 0.026148 0.367207 Ag\n0.104109 0.443580 0.609560 Ag\n0.306638 0.859779 0.148350 Ag\n0.996654 0.277941 0.239436 Ag\n0.674888 0.393387 0.053085 Ag\n0.544409 0.750049 0.263173 S\n0.024780 0.001446 0.041619 S\n0.030865 0.389083 0.452886 I\n0.410196 0.159971 0.777557 I\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ag",
"S",
"I"
],
"chemical_system": "Ag-I-S",
"density": 5.820263733390066,
"density_atomic": 0.03593187800141221,
"volume": 306.13484771287693,
"volume_molar": 16.759883131528262,
"formula_full": "Ag7 S2 I2",
"formula_reduced": "Ag7(SI)2",
"formula_anonymous": "A2B2C7",
"energy": -32.48081585,
"energy_per_atom": -2.952801440909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.71681585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.182000Z",
"spacegroup": 1
},
{
"id": "mp-760191",
"created_at": "2022-09-04T14:39:31.789002Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-5.337768 -0.020667 0.109248\n-1.052526 9.235888 -4.784349\n2.684513 -5.056460 -4.706676\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.589789 0.032563 0.184640 Li\n0.410211 0.467437 0.315360 Li\n0.994526 0.997400 0.991545 Mn\n0.005474 0.502600 0.508455 Mn\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.645911 0.275674 0.050939 P\n0.646598 0.777185 0.545303 P\n0.354089 0.224326 0.449061 P\n0.353402 0.722815 0.954697 P\n0.938633 0.496068 0.153608 H\n0.966620 0.992741 0.652855 H\n0.061367 0.003932 0.346392 H\n0.033380 0.507259 0.847145 H\n0.951559 0.935638 0.212722 O\n0.656982 0.685718 0.043329 O\n0.814978 0.834798 0.454089 O\n0.973372 0.429246 0.714221 O\n0.746771 0.359720 0.285522 O\n0.753961 0.849006 0.780851 O\n0.657909 0.622833 0.487360 O\n0.342091 0.877167 0.012640 O\n0.655044 0.183071 0.527065 O\n0.810101 0.326245 0.950409 O\n0.185022 0.665202 0.045911 O\n0.343018 0.814282 0.456671 O\n0.663925 0.123574 0.015251 O\n0.336075 0.376426 0.484749 O\n0.253229 0.140280 0.214478 O\n0.246039 0.650994 0.719149 O\n0.048441 0.564362 0.287278 O\n0.189899 0.173755 0.549591 O\n0.344956 0.316929 0.972935 O\n0.026628 0.070754 0.785779 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1119870337000783,
"density_atomic": 0.09460061395947386,
"volume": 359.4057012628409,
"volume_molar": 6.365858008680406,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.75304229,
"energy_per_atom": -7.463324773235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.27704229,
"band_gap": 1.0013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.181000Z",
"spacegroup": 2
},
{
"id": "mp-558330",
"created_at": "2022-09-04T14:39:16.009958Z",
"structure_string": "I8 Cl8 O8 F8\n1.0\n7.276021 0.000000 0.000000\n0.000000 8.088115 0.000000\n0.000000 1.052270 13.039502\nI Cl O F\n8 8 8 8\ndirect\n0.396503 0.321065 0.588346 I\n0.451078 0.644358 0.776877 I\n0.548922 0.355642 0.223123 I\n0.048922 0.144358 0.776877 I\n0.896503 0.178935 0.411654 I\n0.951078 0.855642 0.223123 I\n0.603497 0.678935 0.411654 I\n0.103497 0.821065 0.588346 I\n0.237034 0.959820 0.157267 Cl\n0.120391 0.285265 0.924406 Cl\n0.379609 0.785265 0.924406 Cl\n0.620391 0.214735 0.075594 Cl\n0.262966 0.459820 0.157267 Cl\n0.737034 0.540180 0.842733 Cl\n0.879609 0.714735 0.075594 Cl\n0.762966 0.040180 0.842733 Cl\n0.974884 0.967598 0.389954 O\n0.474884 0.532402 0.610046 O\n0.344378 0.235611 0.718572 O\n0.155622 0.735611 0.718572 O\n0.025116 0.032402 0.610046 O\n0.525116 0.467598 0.389954 O\n0.844378 0.264389 0.281428 O\n0.655622 0.764389 0.281428 O\n0.857391 0.585281 0.424128 F\n0.642609 0.085281 0.424128 F\n0.847286 0.747708 0.609036 F\n0.152714 0.252292 0.390964 F\n0.357391 0.914719 0.575872 F\n0.347286 0.752292 0.390964 F\n0.142609 0.414719 0.575872 F\n0.652714 0.247708 0.609036 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"I",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-I-O",
"density": 3.4165324710853526,
"density_atomic": 0.04170111925663377,
"volume": 767.3654945103056,
"volume_molar": 14.441196944712711,
"formula_full": "I8 Cl8 O8 F8",
"formula_reduced": "IClOF",
"formula_anonymous": "ABCD",
"energy": -111.97352232,
"energy_per_atom": -3.4991725725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.78152232,
"band_gap": 1.7840000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.181000Z",
"spacegroup": 14
},
{
"id": "mp-1281591",
"created_at": "2022-09-04T14:39:21.979510Z",
"structure_string": "Sr4 Ni4 O12\n1.0\n0.004452 0.000018 -3.876153\n-8.271101 2.788705 -0.008010\n5.482813 5.483531 0.005295\nSr Ni O\n4 4 12\ndirect\n0.500043 0.000016 0.997221 Sr\n0.500005 0.499966 0.250157 Sr\n0.499960 0.000035 0.502795 Sr\n0.499995 0.499974 0.749813 Sr\n0.000009 0.247260 0.373632 Ni\n0.999998 0.752615 0.126300 Ni\n0.999922 0.753145 0.626581 Ni\n0.000053 0.246760 0.873399 Ni\n0.500015 0.245406 0.372619 O\n0.499951 0.748168 0.624106 O\n0.500043 0.251860 0.875894 O\n0.499988 0.754648 0.127419 O\n0.000006 0.999839 0.249927 O\n0.000050 0.496515 0.498192 O\n0.999998 0.999438 0.749698 O\n0.999952 0.504248 0.002184 O\n0.000000 0.256329 0.639947 O\n0.000007 0.743747 0.860006 O\n0.999985 0.256277 0.116328 O\n0.000022 0.743752 0.383782 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr",
"density": 5.490513318012392,
"density_atomic": 0.08508149811218606,
"volume": 235.068733435189,
"volume_molar": 7.078085005108131,
"formula_full": "Sr4 Ni4 O12",
"formula_reduced": "SrNiO3",
"formula_anonymous": "ABC3",
"energy": -124.28771927,
"energy_per_atom": -6.2143859635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.87971927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.180000Z",
"spacegroup": 65
},
{
"id": "mp-1233246",
"created_at": "2022-09-04T14:39:34.778986Z",
"structure_string": "Ba2 Mg1 Mo4 Se4 O22\n1.0\n7.970514 -0.235431 0.116908\n-0.262396 7.481462 -3.715060\n0.131198 -0.173428 9.041436\nBa Mg Mo Se O\n2 1 4 4 22\ndirect\n0.693118 0.171423 0.000000 Ba\n0.144625 0.793961 0.000000 Ba\n0.393222 0.445612 1.000000 Mg\n0.651074 0.849321 0.216504 Mo\n0.166230 0.152029 0.783625 Mo\n0.651074 0.632818 0.783496 Mo\n0.166230 0.368404 0.216375 Mo\n0.816879 0.310765 0.430129 Se\n0.312382 0.138271 0.413905 Se\n0.816879 0.880634 0.569871 Se\n0.312382 0.724365 0.586095 Se\n0.171935 0.550187 0.161244 O\n0.600227 0.845610 1.000000 O\n0.387342 0.936622 0.269808 O\n0.681003 0.851434 0.709482 O\n0.387342 0.666814 0.730192 O\n0.868311 0.823449 0.184226 O\n0.382917 0.313554 0.162073 O\n0.901703 0.379384 0.287387 O\n0.192735 0.054336 0.532040 O\n0.901703 0.091997 0.712613 O\n0.559237 0.462804 0.836107 O\n0.670200 0.474821 0.526928 O\n0.681003 0.141952 0.290518 O\n0.559237 0.626696 0.163893 O\n0.382917 0.151481 0.837927 O\n0.069923 0.175104 1.000000 O\n0.151560 0.148206 0.292993 O\n0.151560 0.855213 0.707007 O\n0.670200 0.947892 0.473072 O\n0.868311 0.639224 0.815774 O\n0.192735 0.522295 0.467960 O\n0.171935 0.388944 0.838756 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mo",
"Se",
"O"
],
"chemical_system": "Ba-Mg-Mo-O-Se",
"density": 4.203923396117539,
"density_atomic": 0.061860057516454174,
"volume": 533.4621616092471,
"volume_molar": 9.735103719226528,
"formula_full": "Ba2 Mg1 Mo4 Se4 O22",
"formula_reduced": "Ba2MgMo4(Se2O11)2",
"formula_anonymous": "AB2C4D4E22",
"energy": -236.03541218,
"energy_per_atom": -7.152588247878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.11341218,
"band_gap": 0.6957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.172000Z",
"spacegroup": 8
},
{
"id": "mp-1030575",
"created_at": "2022-09-04T14:39:12.650768Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.670301 -2.893047 0.000000\n1.670301 2.893047 0.000000\n0.000000 0.000000 38.025088\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.000000 0.000000 0.331640 Te\n0.000000 0.000000 0.231977 Te\n0.000000 0.000000 0.093887 Mo\n0.333333 0.666667 0.281826 Mo\n0.333333 0.666667 0.657528 Mo\n0.000000 0.000000 0.469670 W\n0.000000 0.000000 0.701364 Se\n0.333333 0.666667 0.050080 Se\n0.333333 0.666667 0.137715 Se\n0.000000 0.000000 0.613706 Se\n0.333333 0.666667 0.429637 S\n0.333333 0.666667 0.509717 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.001261530098606,
"density_atomic": 0.03265357923681327,
"volume": 367.4941700256656,
"volume_molar": 18.442513503116093,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -84.59411629,
"energy_per_atom": -7.049509690833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.85611629,
"band_gap": 1.4562,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.171000Z",
"spacegroup": 156
},
{
"id": "mp-1238818",
"created_at": "2022-09-04T14:39:09.338528Z",
"structure_string": "Ti6\n1.0\n-1.464038 -2.535788 0.000000\n-1.464039 2.535788 0.000000\n0.000000 0.000000 -28.087341\nTi\n6\ndirect\n0.666667 0.333333 0.704382 Ti\n0.333333 0.666667 0.626464 Ti\n0.666667 0.333333 0.540896 Ti\n0.333333 0.666667 0.459104 Ti\n0.666667 0.333333 0.373536 Ti\n0.333333 0.666667 0.295618 Ti\n",
"nsites": 6,
"nelements": 1,
"elements": [
"Ti"
],
"chemical_system": "Ti",
"density": 2.2868121704973263,
"density_atomic": 0.02877035282590335,
"volume": 208.54801594917902,
"volume_molar": 20.93175845441135,
"formula_full": "Ti6",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -45.51110526,
"energy_per_atom": -7.58518421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.51110526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.609971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.168000Z",
"spacegroup": 164
}
]
}