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=energy_above_hull&page=10235",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10233",
"results": [
{
"id": "mp-677529",
"created_at": "2022-09-04T14:39:47.794994Z",
"structure_string": "Sr2 La18 Al1 Si11 O52\n1.0\n7.284565 0.000000 0.000000\n0.001431 9.765210 0.000000\n0.003170 0.006409 16.950311\nSr La Al Si O\n2 18 1 11 52\ndirect\n0.998816 0.500173 0.832939 Sr\n0.499007 0.499707 0.166883 Sr\n0.750918 0.761457 0.995095 La\n0.751593 0.616043 0.618804 La\n0.498613 0.499732 0.832804 La\n0.249224 0.375257 0.617050 La\n0.749170 0.261062 0.495793 La\n0.750767 0.127716 0.883944 La\n0.748557 0.111538 0.121108 La\n0.501174 0.998252 0.663951 La\n0.998615 0.997785 0.663825 La\n0.503983 0.997477 0.333575 La\n0.995935 0.997055 0.333749 La\n0.248396 0.889128 0.878729 La\n0.250690 0.872534 0.115701 La\n0.249337 0.736849 0.507269 La\n0.749349 0.628112 0.383697 La\n0.998408 0.500136 0.166696 La\n0.251570 0.389713 0.378256 La\n0.250828 0.238508 0.005106 La\n0.749623 0.886526 0.513620 Al\n0.251163 0.670525 0.700687 Si\n0.249308 0.615394 0.985526 Si\n0.748147 0.285865 0.685315 Si\n0.250796 0.213695 0.814379 Si\n0.247909 0.169822 0.200149 Si\n0.249814 0.114783 0.484467 Si\n0.747814 0.830543 0.800717 Si\n0.750644 0.785628 0.184626 Si\n0.248350 0.714480 0.314916 Si\n0.749155 0.384712 0.014455 Si\n0.751074 0.329831 0.300090 Si\n0.431785 0.701751 0.955038 O\n0.071212 0.706744 0.955834 O\n0.742581 0.678267 0.840553 O\n0.254922 0.675695 0.797605 O\n0.432223 0.580668 0.673095 O\n0.072543 0.582490 0.669480 O\n0.254588 0.467090 0.939339 O\n0.742740 0.421295 0.741752 O\n0.743840 0.400287 0.918224 O\n0.254536 0.357668 0.764164 O\n0.931576 0.284689 0.627746 O\n0.566709 0.282224 0.626621 O\n0.432310 0.216866 0.872992 O\n0.072101 0.210309 0.874161 O\n0.431765 0.200190 0.454305 O\n0.068348 0.200952 0.454427 O\n0.750994 0.175685 0.339677 O\n0.249617 0.173290 0.297652 O\n0.750042 0.140388 0.735403 O\n0.249529 0.096709 0.580893 O\n0.430572 0.081533 0.172455 O\n0.068070 0.078277 0.172645 O\n0.250533 0.078036 0.756762 O\n0.750142 0.041242 0.567316 O\n0.751903 0.999771 0.999142 O\n0.251959 0.000141 0.000766 O\n0.250058 0.967059 0.437385 O\n0.750578 0.924557 0.239579 O\n0.930796 0.918414 0.828063 O\n0.567584 0.921760 0.827777 O\n0.749223 0.899530 0.410327 O\n0.250171 0.859580 0.264452 O\n0.749626 0.828136 0.703319 O\n0.250908 0.825162 0.662123 O\n0.942562 0.795898 0.549716 O\n0.557432 0.794990 0.549659 O\n0.932737 0.781754 0.126500 O\n0.571343 0.788225 0.125364 O\n0.430835 0.717316 0.372452 O\n0.067849 0.719915 0.373601 O\n0.754411 0.643274 0.236146 O\n0.243935 0.599597 0.081737 O\n0.243200 0.578362 0.259017 O\n0.754521 0.532812 0.060701 O\n0.750930 0.499232 0.499982 O\n0.250944 0.497627 0.499174 O\n0.933078 0.418775 0.327661 O\n0.571157 0.417001 0.331024 O\n0.754896 0.324875 0.203163 O\n0.242569 0.321812 0.159910 O\n0.931744 0.298449 0.044946 O\n0.571033 0.293589 0.044250 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"La",
"Al",
"Si",
"O"
],
"chemical_system": "Al-La-O-Si-Sr",
"density": 5.293039231400975,
"density_atomic": 0.06966528290439268,
"volume": 1205.7655764533392,
"volume_molar": 8.64439288686256,
"formula_full": "Sr2 La18 Al1 Si11 O52",
"formula_reduced": "Sr2La18AlSi11O52",
"formula_anonymous": "AB2C11D18E52",
"energy": -725.9503128800001,
"energy_per_atom": -8.642265629523811,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.22631288,
"band_gap": 0.2240999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0041921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.306000Z",
"spacegroup": 1
},
{
"id": "mp-1028686",
"created_at": "2022-09-04T14:39:47.802733Z",
"structure_string": "W4 Se6 S2\n1.0\n1.643076 -2.845892 0.000000\n1.643076 2.845892 0.000000\n0.000000 0.000000 37.447428\nW Se S\n4 6 2\ndirect\n0.333333 0.666667 0.093926 W\n0.333333 0.666667 0.469650 W\n0.666667 0.333333 0.281795 W\n0.666667 0.333333 0.657549 W\n0.333333 0.666667 0.702855 Se\n0.666667 0.333333 0.048609 Se\n0.666667 0.333333 0.424349 Se\n0.666667 0.333333 0.139237 Se\n0.666667 0.333333 0.514957 Se\n0.333333 0.666667 0.612231 Se\n0.333333 0.666667 0.322942 S\n0.333333 0.666667 0.240647 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"W",
"Se",
"S"
],
"chemical_system": "S-Se-W",
"density": 6.037188350143417,
"density_atomic": 0.03426519353003098,
"volume": 350.2096081693764,
"volume_molar": 17.575096299170255,
"formula_full": "W4 Se6 S2",
"formula_reduced": "W2Se3S",
"formula_anonymous": "AB2C3",
"energy": -92.2609301,
"energy_per_atom": -7.688410841666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.4229301,
"band_gap": 0.629,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.628000Z",
"spacegroup": 156
},
{
"id": "mp-9569",
"created_at": "2022-09-04T14:39:47.826663Z",
"structure_string": "Ca1 Zn2 P2\n1.0\n2.023968 -3.505615 0.000000\n2.023968 3.505615 0.000000\n0.000000 0.000000 6.844612\nCa Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.633289 Zn\n0.666667 0.333333 0.366711 Zn\n0.666667 0.333333 0.738108 P\n0.333333 0.666667 0.261892 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"P"
],
"chemical_system": "Ca-P-Zn",
"density": 3.9807652790809263,
"density_atomic": 0.051478195398362216,
"volume": 97.12850190857847,
"volume_molar": 11.698430206027762,
"formula_full": "Ca1 Zn2 P2",
"formula_reduced": "Ca(ZnP)2",
"formula_anonymous": "AB2C2",
"energy": -18.85545942,
"energy_per_atom": -3.7710918839999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.85545942,
"band_gap": 0.875,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.249000Z",
"spacegroup": 164
},
{
"id": "mp-1652491",
"created_at": "2022-09-04T14:39:47.809038Z",
"structure_string": "Fe8 O2 F12\n1.0\n0.016595 -0.004218 5.178341\n7.138307 -0.099847 0.002666\n-0.099395 7.206596 -0.030738\nFe O F\n8 2 12\ndirect\n0.441766 0.508591 0.741760 Fe\n0.940019 0.744788 0.510252 Fe\n0.966744 0.745918 0.023534 Fe\n0.467371 0.024272 0.744001 Fe\n0.533559 0.977243 0.254781 Fe\n0.060504 0.252548 0.489332 Fe\n0.032725 0.254975 0.976511 Fe\n0.560723 0.490099 0.254166 Fe\n0.250683 0.253940 0.750507 O\n0.750979 0.748026 0.251563 O\n0.880233 0.284568 0.232465 F\n0.384305 0.235386 0.293291 F\n0.118049 0.711579 0.767457 F\n0.616767 0.764993 0.706501 F\n0.750710 0.033421 0.959905 F\n0.755324 0.056474 0.526457 F\n0.758883 0.461133 0.538711 F\n0.739192 0.473494 0.943699 F\n0.252707 0.526465 0.061873 F\n0.254472 0.539235 0.464204 F\n0.248780 0.966943 0.038009 F\n0.235505 0.945908 0.471022 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.4063423760064095,
"density_atomic": 0.08260234420624495,
"volume": 266.3362669837734,
"volume_molar": 7.290520405769201,
"formula_full": "Fe8 O2 F12",
"formula_reduced": "Fe4OF6",
"formula_anonymous": "AB4C6",
"energy": -152.09895501,
"energy_per_atom": -6.913588864090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.13295501000002,
"band_gap": 2.7828,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.803000Z",
"spacegroup": 2
},
{
"id": "mp-1177797",
"created_at": "2022-09-04T14:39:47.817247Z",
"structure_string": "Li16 V8 F48\n1.0\n9.873880 0.000000 0.000000\n-0.024548 9.961576 0.000000\n-4.910904 -4.952297 8.892854\nLi V F\n16 8 48\ndirect\n0.126261 0.874965 0.752729 Li\n0.377247 0.640435 0.762969 Li\n0.190208 0.680745 0.363871 Li\n0.321915 0.301369 0.627413 Li\n0.294953 0.807671 0.127073 Li\n0.382845 0.154363 0.295566 Li\n0.297938 0.312829 0.116872 Li\n0.677794 0.188533 0.869988 Li\n0.681593 0.700692 0.388462 Li\n0.811118 0.310992 0.624871 Li\n0.632106 0.888671 0.246477 Li\n0.871676 0.642297 0.748252 Li\n0.636296 0.365698 0.246090 Li\n0.899033 0.122201 0.763112 Li\n0.853895 0.615120 0.198636 Li\n0.879442 0.125612 0.252522 Li\n0.000009 0.501156 0.000503 V\n0.004747 0.002699 0.007005 V\n0.004751 0.499050 0.497683 V\n0.003114 0.997150 0.499549 V\n0.489435 0.493813 0.993534 V\n0.502446 0.002918 0.998418 V\n0.497245 0.503276 0.500378 V\n0.500422 0.000028 0.502377 V\n0.023643 0.011252 0.845304 F\n0.132144 0.370320 0.992253 F\n0.158007 0.979139 0.655947 F\n0.004601 0.326838 0.342137 F\n0.365437 0.630588 0.008253 F\n0.023513 0.815037 0.357394 F\n0.186842 0.475568 0.637207 F\n0.129096 0.131530 0.501561 F\n0.126935 0.630214 0.490691 F\n0.326833 0.834326 0.839075 F\n0.007813 0.500668 0.173244 F\n0.342697 0.320352 0.837349 F\n0.172286 0.670713 0.143457 F\n0.503074 0.524992 0.845455 F\n0.190862 0.168023 0.146472 F\n0.535292 0.044169 0.867820 F\n0.379150 0.857791 0.495317 F\n0.381013 0.342528 0.490278 F\n0.622856 0.868692 0.006543 F\n0.136130 0.868822 0.998337 F\n0.329178 0.522959 0.355372 F\n0.470867 0.166746 0.645513 F\n0.330205 0.995084 0.330800 F\n0.467613 0.652280 0.649476 F\n0.509944 0.336506 0.330056 F\n0.683800 0.016090 0.666723 F\n0.541562 0.838056 0.353563 F\n0.677461 0.474147 0.630262 F\n0.875169 0.134733 0.994775 F\n0.375731 0.136947 0.013715 F\n0.633627 0.642928 0.506740 F\n0.616573 0.137903 0.489031 F\n0.468265 0.970098 0.147613 F\n0.841817 0.828697 0.862432 F\n0.478341 0.456091 0.143987 F\n0.835797 0.313741 0.850753 F\n0.659622 0.675873 0.170425 F\n0.980603 0.515312 0.831419 F\n0.678753 0.170226 0.163511 F\n0.871702 0.379010 0.508729 F\n0.859475 0.867511 0.491961 F\n0.820662 0.529122 0.353382 F\n0.953564 0.162516 0.636236 F\n0.650227 0.391979 0.012253 F\n0.993077 0.671229 0.658796 F\n0.831714 0.012056 0.337217 F\n0.859297 0.614648 0.012782 F\n0.984838 0.001875 0.160814 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7157097202409504,
"density_atomic": 0.08231432793190888,
"volume": 874.6958373949068,
"volume_molar": 7.316029798580834,
"formula_full": "Li16 V8 F48",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -419.90793597999993,
"energy_per_atom": -5.832054666388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.13193598,
"band_gap": 1.7323,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.275000Z",
"spacegroup": 1
},
{
"id": "mp-757885",
"created_at": "2022-09-04T14:39:47.822776Z",
"structure_string": "Li4 Sn4 P4 O16\n1.0\n5.573671 0.000000 0.000000\n1.480454 6.951515 0.000000\n1.844890 2.547546 9.566941\nLi Sn P O\n4 4 4 16\ndirect\n0.682350 0.316629 0.896122 Li\n0.116614 0.504736 0.744113 Li\n0.883386 0.495264 0.255887 Li\n0.317650 0.683371 0.103878 Li\n0.302370 0.937838 0.786353 Sn\n0.744663 0.209430 0.587818 Sn\n0.255337 0.790570 0.412182 Sn\n0.697630 0.062162 0.213647 Sn\n0.796384 0.804878 0.949031 P\n0.712192 0.644039 0.580346 P\n0.287808 0.355961 0.419654 P\n0.203616 0.195122 0.050969 P\n0.573735 0.726614 0.913646 O\n0.044448 0.723903 0.861617 O\n0.186981 0.277659 0.894721 O\n0.760486 0.035085 0.901730 O\n0.902388 0.784959 0.559224 O\n0.444039 0.754723 0.616828 O\n0.773406 0.454566 0.701617 O\n0.283473 0.426847 0.552525 O\n0.716527 0.573153 0.447475 O\n0.226594 0.545434 0.298383 O\n0.555961 0.245277 0.383172 O\n0.097612 0.215041 0.440776 O\n0.239514 0.964915 0.098270 O\n0.813019 0.722341 0.105279 O\n0.955552 0.276097 0.138383 O\n0.426265 0.273386 0.086354 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.953345118660349,
"density_atomic": 0.07553776688312876,
"volume": 370.6755065094962,
"volume_molar": 7.972357416016007,
"formula_full": "Li4 Sn4 P4 O16",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -191.5075885,
"energy_per_atom": -6.839556732142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.5155885,
"band_gap": 2.7596,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.441000Z",
"spacegroup": 2
},
{
"id": "mp-757933",
"created_at": "2022-09-04T14:39:47.825895Z",
"structure_string": "Li4 Cr2 Si8 O22\n1.0\n4.779567 5.366607 0.000000\n-4.779567 5.366607 0.000000\n0.000000 1.696974 8.035397\nLi Cr Si O\n4 2 8 22\ndirect\n0.922044 0.077956 0.750000 Li\n0.650580 0.349420 0.750000 Li\n0.349420 0.650580 0.250000 Li\n0.077956 0.922044 0.250000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.657603 0.776016 0.661993 Si\n0.776016 0.657603 0.161993 Si\n0.252107 0.838984 0.563270 Si\n0.161016 0.747893 0.936730 Si\n0.838984 0.252107 0.063270 Si\n0.747893 0.161016 0.436730 Si\n0.223984 0.342397 0.838007 Si\n0.342397 0.223984 0.338007 Si\n0.755825 0.945326 0.533563 O\n0.606081 0.847140 0.841510 O\n0.945326 0.755825 0.033563 O\n0.847140 0.606081 0.341510 O\n0.801168 0.584574 0.676184 O\n0.584574 0.801168 0.176184 O\n0.463690 0.739585 0.590016 O\n0.850578 0.269040 0.552182 O\n0.739585 0.463690 0.090016 O\n0.133503 0.866497 0.750000 O\n0.730960 0.149422 0.947818 O\n0.269040 0.850578 0.052182 O\n0.866497 0.133503 0.250000 O\n0.260415 0.536310 0.909984 O\n0.149423 0.730960 0.447818 O\n0.536310 0.260415 0.409984 O\n0.415426 0.198832 0.823816 O\n0.198832 0.415426 0.323816 O\n0.152860 0.393919 0.658490 O\n0.054674 0.244175 0.966437 O\n0.393919 0.152860 0.158490 O\n0.244175 0.054674 0.466437 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.853767064644876,
"density_atomic": 0.08733268646697122,
"volume": 412.2167936928749,
"volume_molar": 6.895632097928814,
"formula_full": "Li4 Cr2 Si8 O22",
"formula_reduced": "Li2CrSi4O11",
"formula_anonymous": "AB2C4D11",
"energy": -282.19104225,
"energy_per_atom": -7.838640062500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.07904225,
"band_gap": 0.6668000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.380000Z",
"spacegroup": 15
},
{
"id": "mp-1215004",
"created_at": "2022-09-04T14:39:47.832547Z",
"structure_string": "Ag2 Bi4 W2 O16\n1.0\n-0.051486 0.000000 -8.287532\n-3.669263 -5.774913 3.492648\n-3.669263 5.774913 3.492648\nAg Bi W O\n2 4 2 16\ndirect\n0.601201 0.722149 0.722149 Ag\n0.398799 0.277851 0.277851 Ag\n0.990849 0.253793 0.253793 Bi\n0.009151 0.746207 0.746207 Bi\n0.500000 0.829688 0.170312 Bi\n0.500000 0.170312 0.829688 Bi\n0.000000 0.753771 0.246229 W\n0.000000 0.246229 0.753771 W\n0.849516 0.438389 0.163894 O\n0.150484 0.561611 0.836106 O\n0.150484 0.836106 0.561611 O\n0.849516 0.163894 0.438389 O\n0.744362 0.723313 0.199066 O\n0.255638 0.276687 0.800934 O\n0.255638 0.800934 0.276687 O\n0.744362 0.199066 0.723313 O\n0.863969 0.686561 0.930259 O\n0.136031 0.313439 0.069741 O\n0.136031 0.069741 0.313439 O\n0.863969 0.930259 0.686561 O\n0.652846 0.991390 0.991390 O\n0.347154 0.008610 0.008610 O\n0.730842 0.471490 0.471490 O\n0.269158 0.528510 0.528510 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"W",
"O"
],
"chemical_system": "Ag-Bi-O-W",
"density": 7.874245257448344,
"density_atomic": 0.06793148853992373,
"volume": 353.2971309158795,
"volume_molar": 8.865021051998227,
"formula_full": "Ag2 Bi4 W2 O16",
"formula_reduced": "AgBi2WO8",
"formula_anonymous": "ABC2D8",
"energy": -159.83959518,
"energy_per_atom": -6.6599831325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.97159518,
"band_gap": 0.1379000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.183000Z",
"spacegroup": 12
},
{
"id": "mp-1192600",
"created_at": "2022-09-04T14:39:47.838799Z",
"structure_string": "Tb12 Te12 N4\n1.0\n12.067998 0.000000 0.000000\n0.000000 8.170041 0.000000\n0.000000 2.843350 8.223315\nTb Te N\n12 12 4\ndirect\n0.022246 0.603076 0.138117 Tb\n0.522246 0.396924 0.361883 Tb\n0.977754 0.396924 0.861883 Tb\n0.477754 0.603076 0.638117 Tb\n0.410502 0.839473 0.204598 Tb\n0.910502 0.160527 0.295402 Tb\n0.589498 0.160527 0.795402 Tb\n0.089498 0.839473 0.704598 Tb\n0.708235 0.767388 0.340950 Tb\n0.208235 0.232612 0.159050 Tb\n0.291765 0.232612 0.659050 Tb\n0.791765 0.767388 0.840950 Tb\n0.978155 0.775801 0.416406 Te\n0.478155 0.224199 0.083594 Te\n0.021845 0.224199 0.583594 Te\n0.521845 0.775801 0.916406 Te\n0.265730 0.507742 0.315817 Te\n0.765730 0.492258 0.184183 Te\n0.734270 0.492258 0.684183 Te\n0.234270 0.507742 0.815817 Te\n0.311648 0.954900 0.485484 Te\n0.811648 0.045100 0.014516 Te\n0.688352 0.045100 0.514516 Te\n0.188352 0.954900 0.985484 Te\n0.534063 0.672071 0.375879 N\n0.034063 0.327929 0.124121 N\n0.465937 0.327929 0.624121 N\n0.965937 0.672071 0.875879 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Te",
"N"
],
"chemical_system": "N-Tb-Te",
"density": 7.156600039491365,
"density_atomic": 0.03453437807810723,
"volume": 810.7862819093407,
"volume_molar": 17.43810398548247,
"formula_full": "Tb12 Te12 N4",
"formula_reduced": "Tb3Te3N",
"formula_anonymous": "AB3C3",
"energy": -175.375681,
"energy_per_atom": -6.263417178571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.867681,
"band_gap": 1.1087999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.945000Z",
"spacegroup": 14
},
{
"id": "mp-680421",
"created_at": "2022-09-04T14:39:47.815294Z",
"structure_string": "Ce24 S16 Br4 N12\n1.0\n3.982876 0.000000 0.000000\n0.000000 11.399431 0.000000\n0.000000 0.000000 27.145470\nCe S Br N\n24 16 4 12\ndirect\n0.750000 0.253945 0.827442 Ce\n0.750000 0.755449 0.935408 Ce\n0.750000 0.102236 0.964037 Ce\n0.250000 0.873058 0.782566 Ce\n0.750000 0.558613 0.808649 Ce\n0.750000 0.058613 0.691351 Ce\n0.250000 0.941387 0.308649 Ce\n0.250000 0.244551 0.064592 Ce\n0.750000 0.056736 0.422512 Ce\n0.250000 0.943264 0.577488 Ce\n0.750000 0.556736 0.077488 Ce\n0.250000 0.397764 0.464037 Ce\n0.250000 0.897764 0.035963 Ce\n0.250000 0.443264 0.922512 Ce\n0.250000 0.441387 0.191351 Ce\n0.750000 0.126942 0.217434 Ce\n0.750000 0.753945 0.672558 Ce\n0.250000 0.746055 0.172558 Ce\n0.250000 0.744551 0.435408 Ce\n0.750000 0.602236 0.535963 Ce\n0.750000 0.626942 0.282566 Ce\n0.250000 0.373058 0.717434 Ce\n0.750000 0.255449 0.564592 Ce\n0.250000 0.246055 0.327442 Ce\n0.750000 0.314080 0.136227 S\n0.750000 0.295171 0.398517 S\n0.250000 0.136553 0.764219 S\n0.750000 0.854128 0.496607 S\n0.250000 0.204829 0.898517 S\n0.250000 0.645872 0.996607 S\n0.250000 0.685920 0.863773 S\n0.250000 0.704829 0.601483 S\n0.750000 0.863447 0.235781 S\n0.750000 0.354128 0.003393 S\n0.250000 0.145872 0.503393 S\n0.250000 0.185920 0.636227 S\n0.250000 0.636553 0.735781 S\n0.750000 0.814080 0.363773 S\n0.750000 0.795171 0.101483 S\n0.750000 0.363447 0.264219 S\n0.250000 0.037160 0.137419 Br\n0.250000 0.537160 0.362581 Br\n0.750000 0.462840 0.637419 Br\n0.750000 0.962840 0.862581 Br\n0.750000 0.934610 0.625788 N\n0.250000 0.065390 0.374212 N\n0.250000 0.565390 0.125788 N\n0.750000 0.405266 0.513156 N\n0.250000 0.612886 0.237241 N\n0.750000 0.434610 0.874212 N\n0.750000 0.387114 0.762759 N\n0.750000 0.905266 0.986844 N\n0.250000 0.594734 0.486844 N\n0.250000 0.112886 0.262759 N\n0.250000 0.094734 0.013156 N\n0.750000 0.887114 0.737241 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ce",
"S",
"Br",
"N"
],
"chemical_system": "Br-Ce-N-S",
"density": 5.879072053345303,
"density_atomic": 0.04543711012596875,
"volume": 1232.4727484812952,
"volume_molar": 13.253793525390064,
"formula_full": "Ce24 S16 Br4 N12",
"formula_reduced": "Ce6S4BrN3",
"formula_anonymous": "AB3C4D6",
"energy": -432.47746142,
"energy_per_atom": -7.722811811071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.96146142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0271247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.257000Z",
"spacegroup": 62
},
{
"id": "mp-1017095",
"created_at": "2022-09-04T14:39:47.825704Z",
"structure_string": "Mg12 Ga2 Bi2\n1.0\n5.306163 0.000000 0.000000\n0.000000 6.289440 0.000000\n0.000000 0.000000 11.183834\nMg Ga Bi\n12 2 2\ndirect\n0.000000 0.245797 0.081814 Mg\n0.000000 0.754203 0.081814 Mg\n0.000000 0.000000 0.331692 Mg\n0.500000 0.745951 0.412528 Mg\n0.500000 0.254049 0.412528 Mg\n0.500000 0.000000 0.167937 Mg\n0.000000 0.745797 0.581814 Mg\n0.000000 0.254203 0.581814 Mg\n0.000000 0.500000 0.831692 Mg\n0.500000 0.245951 0.912528 Mg\n0.500000 0.754049 0.912528 Mg\n0.500000 0.500000 0.667937 Mg\n0.000000 0.500000 0.348801 Ga\n0.000000 0.000000 0.848801 Ga\n0.500000 0.500000 0.162884 Bi\n0.500000 0.000000 0.662884 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Bi"
],
"chemical_system": "Bi-Ga-Mg",
"density": 3.777527889179944,
"density_atomic": 0.042868343798304315,
"volume": 373.2357861847905,
"volume_molar": 14.04799025671295,
"formula_full": "Mg12 Ga2 Bi2",
"formula_reduced": "Mg6GaBi",
"formula_anonymous": "ABC6",
"energy": -33.69827033,
"energy_per_atom": -2.106141895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.69827033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.381000Z",
"spacegroup": 38
},
{
"id": "mp-1101023",
"created_at": "2022-09-04T14:39:48.256121Z",
"structure_string": "Ti2 S2\n1.0\n20.007067 -0.000000 0.000000\n-20.007067 34.648165 0.000000\n0.000000 0.000000 18.623698\nTi S\n2 2\ndirect\n-0.000000 -0.000000 0.114633 Ti\n-0.000000 0.500000 0.885367 Ti\n-0.000000 0.000000 0.002862 S\n0.000000 0.500000 0.997138 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"S"
],
"chemical_system": "S-Ti",
"density": 0.02056222877830869,
"density_atomic": 0.00030983494992015793,
"volume": 12910.0993965683,
"volume_molar": 1943.660894793134,
"formula_full": "Ti2 S2",
"formula_reduced": "TiS",
"formula_anonymous": "AB",
"energy": -19.53763946,
"energy_per_atom": -4.884409865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.53163946,
"band_gap": 0.7961,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.575000Z",
"spacegroup": 59
}
]
}