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=-spacegroup&page=10380",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10378",
"results": [
{
"id": "mp-1173414",
"created_at": "2022-09-04T14:40:28.844106Z",
"structure_string": "Sm6 U3 O17\n1.0\n2.726454 6.125812 0.000000\n-2.726454 6.125812 0.000000\n0.000000 3.692489 10.947788\nSm U O\n6 3 17\ndirect\n0.007464 0.656234 0.387086 Sm\n0.683008 0.310466 0.176692 Sm\n0.320426 0.038706 0.940798 Sm\n0.961294 0.679574 0.059202 Sm\n0.689534 0.316992 0.823308 Sm\n0.343766 0.992536 0.612914 Sm\n0.996766 0.670106 0.722115 U\n0.658451 0.341549 0.500000 U\n0.329894 0.003234 0.277885 U\n0.707985 0.917171 0.231604 O\n0.255843 0.437364 0.890944 O\n0.765479 0.901537 0.870921 O\n0.082829 0.292015 0.768396 O\n0.411074 0.572349 0.658822 O\n0.760324 0.912119 0.565572 O\n0.265205 0.417195 0.553032 O\n0.087881 0.239676 0.434428 O\n0.920020 0.081297 0.342370 O\n0.427651 0.588926 0.341178 O\n0.256523 0.423466 0.213784 O\n0.562636 0.744157 0.109056 O\n0.098463 0.234521 0.129079 O\n0.912788 0.087212 0.000000 O\n0.576534 0.743477 0.786216 O\n0.918703 0.079980 0.657630 O\n0.582805 0.734795 0.446968 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sm",
"U",
"O"
],
"chemical_system": "O-Sm-U",
"density": 8.574075021286067,
"density_atomic": 0.07109763170155056,
"volume": 365.69431889294515,
"volume_molar": 8.470241013483243,
"formula_full": "Sm6 U3 O17",
"formula_reduced": "Sm6U3O17",
"formula_anonymous": "A3B6C17",
"energy": -246.27328073,
"energy_per_atom": -9.472049258846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.59428073,
"band_gap": 0.0632000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.448000Z",
"spacegroup": 5
},
{
"id": "mp-771207",
"created_at": "2022-09-04T14:40:29.008049Z",
"structure_string": "Li4 Fe1 Ni5 O12\n1.0\n2.510143 4.349277 0.055628\n-2.434920 4.293226 0.042875\n0.026021 0.116249 9.958336\nLi Fe Ni O\n4 1 5 12\ndirect\n0.149869 0.497812 0.752176 Li\n0.346560 0.503520 0.249000 Li\n0.647884 0.493646 0.750824 Li\n0.852967 0.493306 0.250554 Li\n0.999650 0.999515 0.000419 Fe\n0.163251 0.665785 0.500584 Ni\n0.664140 0.668954 0.000488 Ni\n0.335350 0.329334 0.000976 Ni\n0.833398 0.325443 0.500921 Ni\n0.495186 0.001699 0.500649 Ni\n0.025420 0.647232 0.109185 O\n0.326033 0.647613 0.891038 O\n0.170249 0.359190 0.392900 O\n0.499513 0.649357 0.399470 O\n0.464273 0.355931 0.608304 O\n0.167115 0.993071 0.594704 O\n0.845556 0.646040 0.602082 O\n0.674498 0.350532 0.110940 O\n0.329170 0.997053 0.097874 O\n0.972225 0.350741 0.891174 O\n0.670154 0.000720 0.903609 O\n0.830353 0.996585 0.406717 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.441698053644638,
"density_atomic": 0.10340888128774846,
"volume": 212.74768400967594,
"volume_molar": 5.8236204521375905,
"formula_full": "Li4 Fe1 Ni5 O12",
"formula_reduced": "Li4FeNi5O12",
"formula_anonymous": "AB4C5D12",
"energy": -133.66712566,
"energy_per_atom": -6.07577843909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.46212566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.360000Z",
"spacegroup": 5
},
{
"id": "mp-1235558",
"created_at": "2022-09-04T14:40:29.540671Z",
"structure_string": "Li1 Y3 P3 O12\n1.0\n0.004325 0.007492 -6.478086\n-3.516035 -6.089950 0.024235\n-3.386928 6.015410 -0.012117\nLi Y P O\n1 3 3 12\ndirect\n0.166667 0.301836 0.603672 Li\n0.403799 0.939620 0.529210 Y\n0.666667 0.501369 0.002739 Y\n0.929534 0.589589 0.529210 Y\n0.849932 0.036542 0.490514 P\n0.166666 0.507842 0.015684 P\n0.483401 0.453971 0.490514 P\n0.711802 0.857198 0.299905 O\n0.003038 0.467165 0.155032 O\n0.300072 0.617347 0.542824 O\n0.707627 0.151244 0.704271 O\n0.031285 0.562119 0.862404 O\n0.401634 0.225464 0.428867 O\n0.625706 0.553025 0.704271 O\n0.302048 0.300284 0.862404 O\n0.931700 0.203402 0.428867 O\n0.621531 0.442708 0.299905 O\n0.330295 0.687869 0.155032 O\n0.033262 0.925478 0.542824 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Y",
"P",
"O"
],
"chemical_system": "Li-O-P-Y",
"density": 3.427289598146202,
"density_atomic": 0.07020622962572133,
"volume": 270.63125453811585,
"volume_molar": 8.57778688886275,
"formula_full": "Li1 Y3 P3 O12",
"formula_reduced": "LiY3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -157.12554604999997,
"energy_per_atom": -8.269765581578946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.88154605,
"band_gap": 0.1150000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9935926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.248000Z",
"spacegroup": 5
},
{
"id": "mp-706231",
"created_at": "2022-09-04T14:40:30.158882Z",
"structure_string": "Na1 Sr9 Fe5 Mo5 O30\n1.0\n20.185401 3.983282 0.000000\n-20.185401 3.983282 0.000000\n0.000000 3.980912 3.981501\nNa Sr Fe Mo O\n1 9 5 5 30\ndirect\n0.449233 0.550767 0.000000 Na\n0.948485 0.051515 0.000000 Sr\n0.351318 0.648682 0.000000 Sr\n0.750375 0.249625 0.000000 Sr\n0.850546 0.149454 0.000000 Sr\n0.150088 0.849912 0.000000 Sr\n0.250425 0.749575 0.000000 Sr\n0.549546 0.450454 0.000000 Sr\n0.650020 0.349980 0.000000 Sr\n0.049637 0.950363 0.000000 Sr\n0.402433 0.597567 0.500000 Fe\n0.499095 0.500905 0.500000 Fe\n0.799734 0.200266 0.500000 Fe\n0.200662 0.799338 0.500000 Fe\n0.598360 0.401640 0.500000 Fe\n0.899029 0.100971 0.500000 Mo\n0.300788 0.699212 0.500000 Mo\n0.699528 0.300472 0.500000 Mo\n0.998875 0.001125 0.500000 Mo\n0.100651 0.899349 0.500000 Mo\n0.451106 0.548894 0.500000 O\n0.118778 0.320180 0.996509 O\n0.636148 0.834555 0.550736 O\n0.849956 0.150044 0.500000 O\n0.951499 0.048501 0.500000 O\n0.165445 0.363852 0.449264 O\n0.513207 0.913125 0.015723 O\n0.679820 0.881222 0.003491 O\n0.017536 0.417237 0.560448 O\n0.249946 0.750054 0.500000 O\n0.350586 0.649414 0.500000 O\n0.582763 0.982464 0.439552 O\n0.921869 0.522612 0.995364 O\n0.086875 0.486793 0.984277 O\n0.428481 0.029021 0.558448 O\n0.649370 0.350630 0.500000 O\n0.749979 0.250021 0.500000 O\n0.970979 0.571519 0.441552 O\n0.312008 0.113538 0.018181 O\n0.477388 0.078131 0.004636 O\n0.817830 0.618054 0.561895 O\n0.048940 0.951060 0.500000 O\n0.149949 0.850051 0.500000 O\n0.381946 0.182170 0.438105 O\n0.736310 0.734264 0.980484 O\n0.886462 0.687992 0.981819 O\n0.212515 0.211407 0.558626 O\n0.549120 0.450880 0.500000 O\n0.788593 0.787485 0.441374 O\n0.265736 0.263690 0.019516 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-Na-O-Sr",
"density": 5.318004381187182,
"density_atomic": 0.07809347425115865,
"volume": 640.2583631916999,
"volume_molar": 7.71145197181524,
"formula_full": "Na1 Sr9 Fe5 Mo5 O30",
"formula_reduced": "NaSr9Fe5(MoO6)5",
"formula_anonymous": "AB5C5D9E30",
"energy": -385.08505622,
"energy_per_atom": -7.7017011244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.18505622,
"band_gap": 0.5036,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.0001494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.784000Z",
"spacegroup": 5
},
{
"id": "mp-1355181",
"created_at": "2022-09-04T14:40:30.190699Z",
"structure_string": "Ba4 Ca1 V4 Cu2 F28\n1.0\n2.721293 7.118306 0.000000\n-2.721293 7.118306 0.000000\n0.000000 0.369298 15.179745\nBa Ca V Cu F\n4 1 4 2 28\ndirect\n0.096305 0.264424 0.623277 Ba\n0.265278 0.107464 0.125174 Ba\n0.735576 0.903695 0.376723 Ba\n0.892536 0.734722 0.874826 Ba\n0.579081 0.420919 0.000000 Ca\n0.147359 0.100258 0.875401 V\n0.899742 0.852641 0.124599 V\n0.102545 0.144413 0.377941 V\n0.855587 0.897455 0.622059 V\n0.502637 0.501829 0.749754 Cu\n0.498171 0.497363 0.250246 Cu\n0.397942 0.897997 0.296771 F\n0.178866 0.590288 0.037500 F\n0.589277 0.160960 0.543942 F\n0.126390 0.709542 0.233927 F\n0.641416 0.039910 0.025640 F\n0.926875 0.086818 0.096350 F\n0.491470 0.615494 0.136850 F\n0.509422 0.377328 0.358463 F\n0.064065 0.932429 0.601999 F\n0.290458 0.873610 0.766073 F\n0.622672 0.490578 0.641537 F\n0.067571 0.935935 0.398001 F\n0.351903 0.991137 0.469105 F\n0.859398 0.637555 0.147980 F\n0.913182 0.073125 0.903650 F\n0.362445 0.140602 0.852020 F\n0.136760 0.357651 0.349113 F\n0.409712 0.821134 0.962500 F\n0.594472 0.113505 0.203806 F\n0.839040 0.410723 0.456058 F\n0.102003 0.602058 0.703229 F\n0.384506 0.508530 0.863150 F\n0.701902 0.126420 0.727630 F\n0.642349 0.863240 0.650887 F\n0.008863 0.648097 0.530895 F\n0.960090 0.358584 0.974360 F\n0.886495 0.405528 0.796194 F\n0.873580 0.298098 0.272370 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"V",
"Cu",
"F"
],
"chemical_system": "Ba-Ca-Cu-F-V",
"density": 4.100425142332584,
"density_atomic": 0.06631597778386839,
"volume": 588.0935681459091,
"volume_molar": 9.080980121603377,
"formula_full": "Ba4 Ca1 V4 Cu2 F28",
"formula_reduced": "Ba4CaV4Cu2F28",
"formula_anonymous": "AB2C4D4E28",
"energy": -238.57754041,
"energy_per_atom": -6.117372831025642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.84154041,
"band_gap": 0.9638,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.997000Z",
"spacegroup": 5
},
{
"id": "mp-1228721",
"created_at": "2022-09-04T14:40:30.869596Z",
"structure_string": "Al4 In1 Ag1 Se8\n1.0\n5.444371 4.141652 0.000000\n-5.444371 4.141652 0.000000\n0.000000 0.053769 8.277844\nAl In Ag Se\n4 1 1 8\ndirect\n0.987948 0.012052 0.500000 Al\n0.511732 0.488268 0.000000 Al\n0.990111 0.489216 0.754364 Al\n0.510784 0.009889 0.245636 Al\n0.502182 0.497818 0.500000 In\n0.999419 0.000581 0.000000 Ag\n0.401344 0.127102 0.999053 Se\n0.904860 0.635307 0.498327 Se\n0.872898 0.598656 0.000947 Se\n0.364693 0.095140 0.501673 Se\n0.867982 0.143286 0.265510 Se\n0.363444 0.634110 0.767147 Se\n0.856714 0.132018 0.734490 Se\n0.365890 0.636556 0.232853 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-Al-In-Se",
"density": 4.280431808074083,
"density_atomic": 0.03750243660773717,
"volume": 373.30907712571513,
"volume_molar": 16.057998638833947,
"formula_full": "Al4 In1 Ag1 Se8",
"formula_reduced": "Al4InAgSe8",
"formula_anonymous": "ABC4D8",
"energy": -62.4613489,
"energy_per_atom": -4.4615249214285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.6853489,
"band_gap": 0.6835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.001000Z",
"spacegroup": 5
},
{
"id": "mp-1173728",
"created_at": "2022-09-04T14:40:30.688871Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.425747 6.143399 0.000000\n-6.425747 6.143399 0.000000\n0.000000 2.749584 6.051796\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.980070 0.019930 0.500000 Na\n0.024637 0.975363 0.000000 Na\n0.501837 0.498279 0.250698 Na\n0.501721 0.498163 0.749302 Na\n0.375348 0.070909 0.611037 Mn\n0.929091 0.624652 0.388963 Mn\n0.270896 0.729104 0.500000 Cd\n0.730117 0.269883 0.000000 Cd\n0.617560 0.933063 0.883785 Fe\n0.066937 0.382440 0.116215 Fe\n0.659187 0.872096 0.375551 P\n0.127904 0.340813 0.624449 P\n0.342829 0.132471 0.121714 P\n0.867529 0.657171 0.878286 P\n0.719726 0.280274 0.500000 P\n0.284530 0.715470 0.000000 P\n0.154161 0.165712 0.656622 O\n0.834288 0.845839 0.343378 O\n0.815365 0.825349 0.874254 O\n0.174651 0.184635 0.125746 O\n0.256381 0.827037 0.792003 O\n0.172963 0.743619 0.207997 O\n0.739701 0.153147 0.709647 O\n0.846853 0.260299 0.290353 O\n0.316548 0.008340 0.350885 O\n0.991660 0.683452 0.649115 O\n0.655342 0.991828 0.149234 O\n0.008172 0.344658 0.850766 O\n0.280284 0.455481 0.571380 O\n0.544519 0.719716 0.428620 O\n0.720881 0.537526 0.924583 O\n0.462474 0.279119 0.075417 O\n0.557632 0.260198 0.466035 O\n0.739802 0.442368 0.533965 O\n0.459479 0.740813 0.001397 O\n0.259187 0.540521 0.998603 O\n0.605012 0.946353 0.566575 O\n0.053647 0.394988 0.433425 O\n0.403276 0.052197 0.938044 O\n0.947803 0.596724 0.061956 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cd",
"Fe",
"P",
"O"
],
"chemical_system": "Cd-Fe-Mn-Na-O-P",
"density": 3.851332001734183,
"density_atomic": 0.08371694484509515,
"volume": 477.80052263031837,
"volume_molar": 7.193455006203357,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -291.49157549,
"energy_per_atom": -7.28728938725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.15557549,
"band_gap": 1.2365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.459000Z",
"spacegroup": 5
},
{
"id": "mp-777154",
"created_at": "2022-09-04T14:40:30.983735Z",
"structure_string": "Li32 Ti11 Cr5 O48\n1.0\n5.079794 0.000959 0.001491\n2.534434 4.402381 -0.001491\n-0.783307 1.354490 38.645285\nLi Ti Cr O\n32 11 5 48\ndirect\n0.091258 0.089199 0.249821 Li\n0.997156 0.499677 0.000043 Li\n0.061246 0.437887 0.187480 Li\n0.122413 0.373183 0.375134 Li\n0.185842 0.315878 0.562498 Li\n0.251777 0.250749 0.750131 Li\n0.312398 0.187564 0.937417 Li\n0.034591 0.787489 0.125028 Li\n0.370307 0.122892 0.125082 Li\n0.162489 0.659591 0.499972 Li\n0.287280 0.532158 0.874841 Li\n0.437512 0.062512 0.312500 Li\n0.497892 0.995307 0.499918 Li\n0.409942 0.412367 0.249842 Li\n0.531484 0.291108 0.624794 Li\n0.217899 0.960793 0.625074 Li\n0.335793 0.842899 0.999926 Li\n0.666108 0.156484 0.000206 Li\n0.787367 0.034942 0.375158 Li\n0.464199 0.716258 0.375179 Li\n0.591493 0.587440 0.750122 Li\n0.562564 0.937398 0.687583 Li\n0.720029 0.464731 0.125142 Li\n0.839731 0.345029 0.499858 Li\n0.625749 0.876777 0.874869 Li\n0.962440 0.216493 0.874878 Li\n0.690878 0.810842 0.062502 Li\n0.748183 0.747413 0.249866 Li\n0.812887 0.686246 0.437520 Li\n0.874677 0.622156 0.624957 Li\n0.936408 0.561408 0.812500 Li\n0.907158 0.912280 0.750159 Li\n0.104812 0.729812 0.312500 Ti\n0.229744 0.604936 0.687682 Ti\n0.350070 0.482508 0.062348 Ti\n0.480344 0.356727 0.437524 Ti\n0.271808 0.896808 0.812500 Ti\n0.731726 0.105344 0.187476 Ti\n0.644400 0.520071 0.937336 Ti\n0.769787 0.394787 0.312500 Ti\n0.895071 0.269400 0.687664 Ti\n0.857508 0.975070 0.562652 Ti\n0.979936 0.854744 0.937318 Ti\n0.022818 0.144155 0.062575 Cr\n0.144506 0.019976 0.437577 Cr\n0.605165 0.230165 0.812500 Cr\n0.394976 0.769506 0.187423 Cr\n0.519155 0.647818 0.562425 Cr\n0.091539 0.053235 0.340916 O\n0.054903 0.090061 0.159180 O\n0.072406 0.427627 0.283551 O\n0.197406 0.302246 0.658709 O\n0.054993 0.450487 0.091717 O\n0.177674 0.319236 0.466214 O\n0.304612 0.197831 0.841319 O\n0.314699 0.175410 0.033903 O\n0.442315 0.051386 0.409035 O\n0.077349 0.781907 0.215730 O\n0.426386 0.067315 0.215965 O\n0.191999 0.660311 0.591213 O\n0.321984 0.533236 0.965837 O\n0.035311 0.816999 0.033787 O\n0.156907 0.702349 0.409270 O\n0.289431 0.564057 0.784491 O\n0.216364 0.927727 0.716170 O\n0.189552 0.958746 0.534499 O\n0.302727 0.841364 0.908830 O\n0.446802 0.408411 0.341031 O\n0.571643 0.283197 0.716034 O\n0.407522 0.454923 0.159204 O\n0.534249 0.327810 0.534524 O\n0.658197 0.196643 0.908966 O\n0.333746 0.814552 0.090501 O\n0.465061 0.679903 0.465820 O\n0.589995 0.552040 0.840732 O\n0.428235 0.716539 0.284084 O\n0.553275 0.591782 0.659262 O\n0.702810 0.159249 0.090476 O\n0.829923 0.032522 0.465796 O\n0.783411 0.071802 0.283969 O\n0.714746 0.429052 0.215832 O\n0.835819 0.309079 0.590456 O\n0.966782 0.178275 0.965738 O\n0.684079 0.460819 0.034544 O\n0.804052 0.339746 0.409168 O\n0.572831 0.929612 0.783681 O\n0.927040 0.214995 0.784268 O\n0.550410 0.939699 0.591097 O\n0.677246 0.822406 0.966291 O\n0.694236 0.802674 0.158786 O\n0.825487 0.679993 0.533283 O\n0.947126 0.552823 0.908406 O\n0.802627 0.697406 0.341449 O\n0.927823 0.572126 0.716594 O\n0.939057 0.914431 0.840509 O\n0.908236 0.946984 0.659163 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.41385897309229,
"density_atomic": 0.11109074597764859,
"volume": 864.1583883081959,
"volume_molar": 5.420920263881973,
"formula_full": "Li32 Ti11 Cr5 O48",
"formula_reduced": "Li32Ti11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -696.53959365,
"energy_per_atom": -7.255620767187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.56859365,
"band_gap": 1.1754000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0112594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.531000Z",
"spacegroup": 5
},
{
"id": "mp-725014",
"created_at": "2022-09-04T14:40:32.540290Z",
"structure_string": "Sr1 Br2 O6\n1.0\n3.403839 4.567392 0.000000\n-3.403839 4.567392 0.000000\n0.000000 0.445954 4.437228\nSr Br O\n1 2 6\ndirect\n0.054088 0.945912 0.000000 Sr\n0.420854 0.280472 0.311543 Br\n0.719528 0.579146 0.688457 Br\n0.914919 0.741951 0.512359 O\n0.258049 0.085081 0.487641 O\n0.732234 0.267766 0.500000 O\n0.914210 0.434052 0.949310 O\n0.565948 0.085790 0.050690 O\n0.420169 0.579831 0.000000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sr",
"Br",
"O"
],
"chemical_system": "Br-O-Sr",
"density": 4.133340736365773,
"density_atomic": 0.06523241726224129,
"volume": 137.96821239689828,
"volume_molar": 9.231822171774427,
"formula_full": "Sr1 Br2 O6",
"formula_reduced": "Sr(BrO3)2",
"formula_anonymous": "AB2C6",
"energy": -42.0446231,
"energy_per_atom": -4.671624788888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.92262310000001,
"band_gap": 0.8365999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.511000Z",
"spacegroup": 5
},
{
"id": "mp-1191242",
"created_at": "2022-09-04T14:40:31.963620Z",
"structure_string": "Na2 Cu3 Bi2 As2 O13\n1.0\n0.000000 5.227287 0.000000\n-4.505569 2.613643 2.124089\n4.454818 2.613643 11.575835\nNa Cu Bi As O\n2 3 2 2 13\ndirect\n0.931429 0.751666 0.575853 Na\n0.258948 0.248334 0.424147 Na\n0.995456 0.000000 0.000000 Cu\n0.699155 0.809415 0.831769 Cu\n0.340339 0.190585 0.168231 Cu\n0.342183 0.416196 0.897751 Bi\n0.656131 0.583804 0.102249 Bi\n0.115521 0.086912 0.716146 As\n0.918579 0.913088 0.283854 As\n0.920983 0.293063 0.823501 O\n0.037547 0.706937 0.176499 O\n0.065906 0.790170 0.743470 O\n0.599546 0.209830 0.256530 O\n0.013900 0.245178 0.596005 O\n0.855082 0.754822 0.403995 O\n0.490892 0.972737 0.711012 O\n0.174642 0.027263 0.288988 O\n0.098473 0.237144 0.060946 O\n0.396562 0.762856 0.939054 O\n0.588377 0.261127 0.043451 O\n0.892954 0.738873 0.956549 O\n0.467295 0.500000 0.500000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cu",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Cu-Na-O",
"density": 5.219418303038714,
"density_atomic": 0.06830266633474931,
"volume": 322.09577137411685,
"volume_molar": 8.816845788253229,
"formula_full": "Na2 Cu3 Bi2 As2 O13",
"formula_reduced": "Na2Cu3Bi2As2O13",
"formula_anonymous": "A2B2C2D3E13",
"energy": -127.70806276,
"energy_per_atom": -5.804911943636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.77706276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3844861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.919000Z",
"spacegroup": 5
},
{
"id": "mp-1227573",
"created_at": "2022-09-04T14:40:32.493945Z",
"structure_string": "Ca4 Mg1 Si8 Ni3 O24\n1.0\n4.493612 4.936128 0.000000\n-4.493612 4.936128 0.000000\n0.000000 2.914243 10.181448\nCa Mg Si Ni O\n4 1 8 3 24\ndirect\n0.298057 0.701943 0.500000 Ca\n0.297618 0.702382 0.000000 Ca\n0.701372 0.298363 0.249080 Ca\n0.701637 0.298628 0.750920 Ca\n0.908698 0.091302 0.500000 Mg\n0.807287 0.620276 0.490015 Si\n0.806688 0.620743 0.989812 Si\n0.379724 0.192713 0.509985 Si\n0.379257 0.193312 0.010188 Si\n0.193105 0.379202 0.259893 Si\n0.193473 0.379214 0.760001 Si\n0.620786 0.806527 0.239999 Si\n0.620798 0.806895 0.740107 Si\n0.908590 0.091410 0.000000 Ni\n0.091661 0.908187 0.249843 Ni\n0.091813 0.908339 0.750157 Ni\n0.971734 0.797304 0.446882 O\n0.971869 0.797452 0.946804 O\n0.202696 0.028266 0.553118 O\n0.202548 0.028131 0.053196 O\n0.027898 0.203102 0.303461 O\n0.028069 0.202588 0.803158 O\n0.797412 0.971931 0.196842 O\n0.796898 0.972102 0.696539 O\n0.888878 0.387882 0.535731 O\n0.889941 0.388831 0.035987 O\n0.612118 0.111122 0.464269 O\n0.611169 0.110059 0.964013 O\n0.110193 0.611300 0.213707 O\n0.110048 0.611145 0.713958 O\n0.388855 0.889952 0.286042 O\n0.388700 0.889807 0.786293 O\n0.667721 0.631008 0.372907 O\n0.667444 0.630509 0.872957 O\n0.369491 0.332556 0.127043 O\n0.368992 0.332279 0.627093 O\n0.332376 0.368978 0.377035 O\n0.332424 0.369058 0.877187 O\n0.631022 0.667624 0.622965 O\n0.630942 0.667576 0.122813 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Si",
"Ni",
"O"
],
"chemical_system": "Ca-Mg-Ni-O-Si",
"density": 3.5638196007665086,
"density_atomic": 0.08856017468920813,
"volume": 451.6702924353464,
"volume_molar": 6.8000551953900485,
"formula_full": "Ca4 Mg1 Si8 Ni3 O24",
"formula_reduced": "Ca4MgSi8(NiO8)3",
"formula_anonymous": "AB3C4D8E24",
"energy": -311.04472552,
"energy_per_atom": -7.776118137999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.93372552,
"band_gap": 4.7986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0038049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.104000Z",
"spacegroup": 5
},
{
"id": "mp-652781",
"created_at": "2022-09-04T14:40:32.566728Z",
"structure_string": "Sr20 Cu10 Bi20 O58\n1.0\n2.701713 13.618726 0.000000\n-2.701713 13.618726 0.000000\n0.000000 10.577857 24.813060\nSr Cu Bi O\n20 10 20 58\ndirect\n0.164348 0.185039 0.488902 Sr\n0.152947 0.194655 0.072109 Sr\n0.792147 0.827801 0.128009 Sr\n0.805345 0.847053 0.927891 Sr\n0.643810 0.689610 0.172267 Sr\n0.172850 0.206925 0.678219 Sr\n0.657704 0.707164 0.971548 Sr\n0.671095 0.713550 0.773773 Sr\n0.814961 0.835652 0.511098 Sr\n0.666383 0.700637 0.583414 Sr\n0.310390 0.356190 0.827733 Sr\n0.172199 0.207853 0.871991 Sr\n0.154152 0.176785 0.282323 Sr\n0.299363 0.333617 0.416586 Sr\n0.823215 0.845848 0.717677 Sr\n0.286450 0.328905 0.226227 Sr\n0.292836 0.342296 0.028452 Sr\n0.654944 0.679482 0.390537 Sr\n0.320518 0.345056 0.609463 Sr\n0.793075 0.827150 0.321781 Sr\n0.751197 0.779222 0.644349 Cu\n0.729761 0.758372 0.452130 Cu\n0.220778 0.248803 0.355651 Cu\n0.744261 0.784293 0.845200 Cu\n0.722623 0.767027 0.051346 Cu\n0.232973 0.277377 0.948654 Cu\n0.241628 0.270239 0.547870 Cu\n0.215707 0.255739 0.154800 Cu\n0.250507 0.283940 0.744262 Cu\n0.716060 0.749493 0.255738 Cu\n0.036299 0.116942 0.820890 Bi\n0.936618 0.954068 0.570245 Bi\n0.605188 0.486944 0.317673 Bi\n0.954006 0.147379 0.223054 Bi\n0.513056 0.394812 0.682327 Bi\n0.469616 0.408170 0.466598 Bi\n0.549331 0.571701 0.108825 Bi\n0.019923 0.115114 0.012156 Bi\n0.591830 0.530384 0.533402 Bi\n0.883058 0.963701 0.179110 Bi\n0.428299 0.450669 0.891175 Bi\n0.893109 0.964649 0.366938 Bi\n0.852621 0.045994 0.776946 Bi\n0.575613 0.574744 0.729073 Bi\n0.573186 0.576658 0.914671 Bi\n0.045932 0.063382 0.429755 Bi\n0.423342 0.426814 0.085329 Bi\n0.425256 0.424387 0.270927 Bi\n0.884886 0.980077 0.987844 Bi\n0.035351 0.106891 0.633062 Bi\n0.593057 0.523570 0.189873 O\n0.156476 0.163217 0.787495 O\n0.108221 0.157214 0.194216 O\n0.842786 0.891779 0.805784 O\n0.181438 0.090385 0.391009 O\n0.963967 0.496515 0.207742 O\n0.976863 0.518649 0.000775 O\n0.309373 0.402501 0.919657 O\n0.476784 0.003280 0.403105 O\n0.994647 0.533064 0.696888 O\n0.909615 0.818562 0.608991 O\n0.621261 0.694996 0.692919 O\n0.476430 0.406943 0.810127 O\n0.498973 0.042291 0.692198 O\n0.620324 0.695705 0.882113 O\n0.503485 0.036033 0.792258 O\n0.996720 0.523216 0.596895 O\n0.976660 0.177854 0.731200 O\n0.483302 0.016810 0.499357 O\n0.305004 0.378739 0.307081 O\n0.324132 0.389729 0.498374 O\n0.974499 0.181396 0.908389 O\n0.983190 0.516698 0.500643 O\n0.304295 0.379676 0.117887 O\n0.635823 0.505723 0.641683 O\n0.502598 0.021635 0.594413 O\n0.966894 0.512075 0.103334 O\n0.957709 0.501027 0.307802 O\n0.964230 0.139139 0.353053 O\n0.468991 0.990884 0.206013 O\n0.860861 0.035770 0.646947 O\n0.550443 0.321795 0.548479 O\n0.985480 0.530410 0.898091 O\n0.469590 0.014520 0.101909 O\n0.818604 0.025501 0.091611 O\n0.479714 0.359602 0.181944 O\n0.848687 0.850314 0.018227 O\n0.149686 0.151313 0.981773 O\n0.597499 0.690627 0.080343 O\n0.628172 0.515833 0.000186 O\n0.481351 0.023137 0.999225 O\n0.978365 0.497402 0.405587 O\n0.844970 0.847067 0.400979 O\n0.009116 0.531009 0.793987 O\n0.487925 0.033106 0.896666 O\n0.836783 0.843524 0.212505 O\n0.950333 0.178199 0.095656 O\n0.484167 0.371828 0.999814 O\n0.466936 0.005353 0.303112 O\n0.821801 0.049667 0.904344 O\n0.494277 0.364177 0.358317 O\n0.640398 0.520286 0.818056 O\n0.986678 0.150705 0.549551 O\n0.152933 0.155030 0.599021 O\n0.610271 0.675868 0.501626 O\n0.822146 0.023340 0.268800 O\n0.678205 0.449557 0.451521 O\n0.849295 0.013322 0.450449 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-Sr",
"density": 6.816474578506985,
"density_atomic": 0.059147683373323885,
"volume": 1825.9379546335526,
"volume_molar": 10.181532760953472,
"formula_full": "Sr20 Cu10 Bi20 O58",
"formula_reduced": "Sr10Cu5Bi10O29",
"formula_anonymous": "A5B10C10D29",
"energy": -657.30507154,
"energy_per_atom": -6.0861580698148146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -617.45907154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1826358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.814000Z",
"spacegroup": 5
}
]
}