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=volume_molar&page=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=11567",
"results": [
{
"id": "mp-1215660",
"created_at": "2022-09-04T14:45:36.011915Z",
"structure_string": "Zn1 Hg4 Te5\n1.0\n19.028830 -2.328786 0.000000\n19.028830 2.328786 0.000000\n18.743828 0.000000 4.023495\nZn Hg Te\n1 4 5\ndirect\n0.599739 0.599739 0.599739 Zn\n0.998592 0.998592 0.998592 Hg\n0.399790 0.399790 0.399790 Hg\n0.800357 0.800357 0.800357 Hg\n0.202083 0.202083 0.202083 Hg\n0.048936 0.048936 0.048936 Te\n0.449864 0.449864 0.449864 Te\n0.850661 0.850661 0.850661 Te\n0.252888 0.252888 0.252888 Te\n0.647091 0.647091 0.647091 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Hg",
"Te"
],
"chemical_system": "Hg-Te-Zn",
"density": 7.011845204003704,
"density_atomic": 0.028043025736639374,
"volume": 356.5949014886288,
"volume_molar": 21.47464691062856,
"formula_full": "Zn1 Hg4 Te5",
"formula_reduced": "ZnHg4Te5",
"formula_anonymous": "AB4C5",
"energy": -22.258119130000004,
"energy_per_atom": -2.2258119130000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.14811913,
"band_gap": 0.0503,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0086473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.937000Z",
"spacegroup": 160
},
{
"id": "mp-541758",
"created_at": "2022-09-04T14:46:41.739381Z",
"structure_string": "Ta4 Se34 Br24\n1.0\n12.317985 0.000000 0.000000\n-2.409615 13.951843 0.000000\n-1.874623 -5.644274 12.865242\nTa Se Br\n4 34 24\ndirect\n0.689377 0.276414 0.479319 Ta\n0.310623 0.723586 0.520681 Ta\n0.842725 0.720501 0.990752 Ta\n0.157275 0.279499 0.009248 Ta\n0.478832 0.826560 0.980468 Se\n0.521168 0.173440 0.019532 Se\n0.328848 0.904708 0.974901 Se\n0.671152 0.095292 0.025099 Se\n0.340298 0.015449 0.152420 Se\n0.659702 0.984551 0.847580 Se\n0.279511 0.899904 0.227648 Se\n0.720489 0.100096 0.772352 Se\n0.448729 0.838232 0.245183 Se\n0.551271 0.161768 0.754817 Se\n0.388286 0.662842 0.148194 Se\n0.611714 0.337158 0.851806 Se\n0.393719 0.648523 0.962799 Se\n0.606281 0.351477 0.037201 Se\n0.194836 0.630424 0.923481 Se\n0.805164 0.369576 0.076519 Se\n0.161988 0.583590 0.742138 Se\n0.838012 0.416410 0.257862 Se\n0.122410 0.399772 0.671484 Se\n0.877590 0.600228 0.328516 Se\n0.304634 0.368117 0.653946 Se\n0.695366 0.631883 0.346054 Se\n0.247619 0.190823 0.665599 Se\n0.752381 0.809177 0.334401 Se\n0.243921 0.069610 0.504238 Se\n0.756079 0.930390 0.495762 Se\n0.054718 0.031601 0.408393 Se\n0.945282 0.968399 0.591607 Se\n0.086936 0.108670 0.290810 Se\n0.913064 0.891330 0.709190 Se\n0.124977 0.292252 0.389436 Se\n0.875023 0.707748 0.610564 Se\n0.312809 0.331373 0.472656 Se\n0.687191 0.668627 0.527344 Se\n0.848559 0.434076 0.511631 Br\n0.151441 0.565924 0.488369 Br\n0.604235 0.391794 0.623197 Br\n0.395765 0.608206 0.376803 Br\n0.539254 0.117896 0.451308 Br\n0.460746 0.882104 0.548692 Br\n0.770916 0.165514 0.334984 Br\n0.229084 0.834486 0.665016 Br\n0.567875 0.322105 0.352887 Br\n0.432125 0.677895 0.647113 Br\n0.813454 0.242010 0.615144 Br\n0.186546 0.757990 0.384856 Br\n0.795730 0.886952 0.109347 Br\n0.204270 0.113048 0.890653 Br\n0.980290 0.728513 0.142481 Br\n0.019710 0.271487 0.857519 Br\n0.885394 0.551533 0.879072 Br\n0.114606 0.448467 0.120928 Br\n0.693597 0.705846 0.841826 Br\n0.306403 0.294154 0.158174 Br\n0.681965 0.615047 0.043149 Br\n0.318035 0.384953 0.956851 Br\n0.989392 0.826789 0.939595 Br\n0.010608 0.173211 0.060405 Br\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ta",
"Se",
"Br"
],
"chemical_system": "Br-Se-Ta",
"density": 4.000105507002879,
"density_atomic": 0.02804157986877354,
"volume": 2211.002386104564,
"volume_molar": 21.475754177125083,
"formula_full": "Ta4 Se34 Br24",
"formula_reduced": "Ta2Se17Br12",
"formula_anonymous": "A2B12C17",
"energy": -257.90506893,
"energy_per_atom": -4.159759176290323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.04106893,
"band_gap": 1.3907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.018000Z",
"spacegroup": 2
},
{
"id": "mp-570506",
"created_at": "2022-09-04T14:43:59.620666Z",
"structure_string": "Zr4 I8\n1.0\n3.776409 0.000000 0.000000\n0.000000 6.924741 0.000000\n0.000000 0.000000 16.364336\nZr I\n4 8\ndirect\n0.000000 0.490847 0.006970 Zr\n0.000000 0.883563 0.500483 Zr\n0.500000 0.116437 0.000483 Zr\n0.500000 0.509153 0.506970 Zr\n0.000000 0.884217 0.103677 I\n0.500000 0.777776 0.368896 I\n0.000000 0.222224 0.868896 I\n0.500000 0.723026 0.903731 I\n0.500000 0.115783 0.603677 I\n0.500000 0.384675 0.138543 I\n0.000000 0.276974 0.403731 I\n0.000000 0.615325 0.638543 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 5.35536037707361,
"density_atomic": 0.028041439193378856,
"volume": 427.9380925224922,
"volume_molar": 21.475861914469593,
"formula_full": "Zr4 I8",
"formula_reduced": "ZrI2",
"formula_anonymous": "AB2",
"energy": -60.12713948,
"energy_per_atom": -5.010594956666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.09513948,
"band_gap": 0.2845999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.147000Z",
"spacegroup": 31
},
{
"id": "mp-28880",
"created_at": "2022-09-04T14:45:08.689789Z",
"structure_string": "W24 Br56\n1.0\n14.182890 0.000000 0.000000\n0.000000 14.182890 0.000000\n0.000000 0.000000 14.182890\nW Br\n24 56\ndirect\n0.876326 0.723654 0.785195 W\n0.785195 0.876326 0.723654 W\n0.723654 0.785195 0.876326 W\n0.276346 0.214805 0.876326 W\n0.785195 0.123674 0.276346 W\n0.276346 0.785195 0.123674 W\n0.214805 0.123674 0.723654 W\n0.214805 0.876326 0.276346 W\n0.723654 0.214805 0.123674 W\n0.876326 0.276346 0.214805 W\n0.123674 0.723654 0.214805 W\n0.123674 0.276346 0.785195 W\n0.623674 0.776346 0.714805 W\n0.714805 0.623674 0.776346 W\n0.776346 0.714805 0.623674 W\n0.223654 0.285195 0.623674 W\n0.714805 0.376326 0.223654 W\n0.223654 0.714805 0.376326 W\n0.285195 0.376326 0.776346 W\n0.285195 0.623674 0.223654 W\n0.776346 0.285195 0.376326 W\n0.623674 0.223654 0.285195 W\n0.376326 0.776346 0.285195 W\n0.376326 0.223654 0.714805 W\n0.883100 0.883100 0.883100 Br\n0.116900 0.116900 0.883100 Br\n0.883100 0.116900 0.116900 Br\n0.116900 0.883100 0.116900 Br\n0.616900 0.616900 0.616900 Br\n0.383100 0.383100 0.616900 Br\n0.616900 0.383100 0.383100 Br\n0.383100 0.616900 0.383100 Br\n0.935338 0.812917 0.631459 Br\n0.631459 0.935338 0.812917 Br\n0.812917 0.631459 0.935338 Br\n0.187083 0.368541 0.935338 Br\n0.631459 0.064662 0.187083 Br\n0.187083 0.631459 0.064662 Br\n0.368541 0.064662 0.812917 Br\n0.368541 0.935338 0.187083 Br\n0.812917 0.368541 0.064662 Br\n0.935338 0.187083 0.368541 Br\n0.064662 0.812917 0.368541 Br\n0.064662 0.187083 0.631459 Br\n0.564662 0.687083 0.868541 Br\n0.868541 0.564662 0.687083 Br\n0.687083 0.868541 0.564662 Br\n0.312917 0.131459 0.564662 Br\n0.868541 0.435338 0.312917 Br\n0.312917 0.868541 0.435338 Br\n0.131459 0.435338 0.687083 Br\n0.131459 0.564662 0.312917 Br\n0.687083 0.131459 0.435338 Br\n0.564662 0.312917 0.131459 Br\n0.435338 0.687083 0.131459 Br\n0.435338 0.312917 0.868541 Br\n0.046167 0.688747 0.831631 Br\n0.831631 0.046167 0.688747 Br\n0.688747 0.831631 0.046167 Br\n0.311253 0.168369 0.046167 Br\n0.831631 0.953833 0.311253 Br\n0.311253 0.831631 0.953833 Br\n0.168369 0.953833 0.688747 Br\n0.168369 0.046167 0.311253 Br\n0.688747 0.168369 0.953833 Br\n0.046167 0.311253 0.168369 Br\n0.953833 0.688747 0.168369 Br\n0.953833 0.311253 0.831631 Br\n0.453833 0.811253 0.668369 Br\n0.668369 0.453833 0.811253 Br\n0.811253 0.668369 0.453833 Br\n0.188747 0.331631 0.453833 Br\n0.668369 0.546167 0.188747 Br\n0.188747 0.668369 0.546167 Br\n0.331631 0.546167 0.811253 Br\n0.331631 0.453833 0.188747 Br\n0.811253 0.331631 0.546167 Br\n0.453833 0.188747 0.331631 Br\n0.546167 0.811253 0.331631 Br\n0.546167 0.188747 0.668369 Br\n",
"nsites": 80,
"nelements": 2,
"elements": [
"W",
"Br"
],
"chemical_system": "Br-W",
"density": 5.172488313541781,
"density_atomic": 0.028041147586679915,
"volume": 2852.950285030472,
"volume_molar": 21.47608524716953,
"formula_full": "W24 Br56",
"formula_reduced": "W3Br7",
"formula_anonymous": "A3B7",
"energy": -468.49642249,
"energy_per_atom": -5.856205281125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.59242249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0104502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.914000Z",
"spacegroup": 201
},
{
"id": "mp-1235505",
"created_at": "2022-09-04T14:44:08.615220Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.763536 -0.219780 -0.005824\n-0.367206 9.883222 -0.032317\n0.002553 -0.003349 11.217690\nLi P Br O\n1 4 12 4\ndirect\n0.485519 0.010269 0.764455 Li\n0.389260 0.308213 0.248280 P\n0.610173 0.685510 0.762693 P\n0.908521 0.185570 0.756094 P\n0.096829 0.810160 0.247651 P\n0.771479 0.660602 0.595965 Br\n0.910951 0.981720 0.228951 Br\n0.280205 0.856150 0.406412 Br\n0.673193 0.168617 0.923308 Br\n0.201983 0.342792 0.404687 Br\n0.808258 0.632242 0.906476 Br\n0.367199 0.528690 0.760899 Br\n0.675843 0.159289 0.597035 Br\n0.116091 0.988520 0.721151 Br\n0.196971 0.343201 0.094035 Br\n0.306757 0.827792 0.097595 Br\n0.614563 0.479062 0.247817 Br\n0.543418 0.824597 0.777282 O\n0.025531 0.318055 0.752730 O\n0.471948 0.174079 0.247046 O\n0.982809 0.677372 0.253333 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"P",
"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.5579042103582816,
"density_atomic": 0.02803938538724578,
"volume": 748.9465161227189,
"volume_molar": 21.477434960964867,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.83501125000001,
"energy_per_atom": -4.277857678571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67901125,
"band_gap": 0.4502,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0003034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.995000Z",
"spacegroup": 1
},
{
"id": "mp-1110912",
"created_at": "2022-09-04T14:40:20.986699Z",
"structure_string": "K2 Ag1 Sb1 Br6\n1.0\n0.000000 5.628720 5.628720\n5.628720 0.000000 5.628720\n5.628720 5.628720 0.000000\nK Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.750442 0.249558 0.249558 Br\n0.249558 0.249558 0.750442 Br\n0.249558 0.750442 0.750442 Br\n0.249558 0.750442 0.249558 Br\n0.750442 0.249558 0.750442 Br\n0.750442 0.750442 0.249558 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sb",
"Br"
],
"chemical_system": "Ag-Br-K-Sb",
"density": 3.665237938929471,
"density_atomic": 0.028037615039557217,
"volume": 356.6637171489578,
"volume_molar": 21.478791086558502,
"formula_full": "K2 Ag1 Sb1 Br6",
"formula_reduced": "K2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.2856934,
"energy_per_atom": -3.22856934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.0816934,
"band_gap": 1.1248,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.427000Z",
"spacegroup": 225
},
{
"id": "mp-1025657",
"created_at": "2022-09-04T14:43:39.597858Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n1.708540 -2.959279 0.000000\n1.708540 2.959279 0.000000\n0.000000 0.000000 31.744291\nTe Mo W S\n4 2 1 2\ndirect\n0.000000 0.000000 0.405842 Te\n0.333333 0.666667 0.056822 Te\n0.333333 0.666667 0.174402 Te\n0.000000 0.000000 0.288291 Te\n0.000000 0.000000 0.115557 Mo\n0.333333 0.666667 0.347023 Mo\n0.000000 0.000000 0.578284 W\n0.333333 0.666667 0.530963 S\n0.333333 0.666667 0.625657 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.91564244181013,
"density_atomic": 0.028037276136360634,
"volume": 321.0012255194859,
"volume_molar": 21.479050713453866,
"formula_full": "Te4 Mo2 W1 S2",
"formula_reduced": "Te4Mo2WS2",
"formula_anonymous": "AB2C2D4",
"energy": -61.62564767,
"energy_per_atom": -6.847294185555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.93164766999999,
"band_gap": 0.0578000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.777000Z",
"spacegroup": 156
},
{
"id": "mp-1189731",
"created_at": "2022-09-04T14:41:46.516956Z",
"structure_string": "P4 Br12 O4\n1.0\n6.564227 0.000000 0.000000\n0.000000 10.251911 0.000000\n0.000000 0.000000 10.600444\nP Br O\n4 12 4\ndirect\n0.115315 0.811673 0.754901 P\n0.884685 0.188327 0.254901 P\n0.615315 0.688327 0.254901 P\n0.384685 0.311673 0.754901 P\n0.318183 0.840889 0.591465 Br\n0.681817 0.159111 0.091465 Br\n0.818183 0.659111 0.091465 Br\n0.181817 0.340889 0.591465 Br\n0.898379 0.975299 0.750100 Br\n0.101621 0.024701 0.250100 Br\n0.398379 0.524701 0.250100 Br\n0.601621 0.475299 0.750100 Br\n0.310009 0.848696 0.920474 Br\n0.689991 0.151304 0.420474 Br\n0.810009 0.651304 0.420474 Br\n0.189991 0.348696 0.920474 Br\n0.014302 0.683086 0.756460 O\n0.985698 0.316914 0.256460 O\n0.514302 0.816914 0.256460 O\n0.485698 0.183086 0.756460 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"P",
"Br",
"O"
],
"chemical_system": "Br-O-P",
"density": 2.6693273112703175,
"density_atomic": 0.0280360948860991,
"volume": 713.3661118373668,
"volume_molar": 21.479955694492624,
"formula_full": "P4 Br12 O4",
"formula_reduced": "PBr3O",
"formula_anonymous": "ABC3",
"energy": -86.18897828,
"energy_per_atom": -4.309448914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.03297828,
"band_gap": 3.0889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.599000Z",
"spacegroup": 33
},
{
"id": "mp-1185160",
"created_at": "2022-09-04T14:41:26.026733Z",
"structure_string": "La3 Tm1\n1.0\n-2.605869 2.605869 5.252815\n2.605869 -2.605869 5.252815\n2.605869 2.605869 -5.252815\nLa Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Tm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Tm"
],
"chemical_system": "La-Tm",
"density": 6.816013611917128,
"density_atomic": 0.02803514040997749,
"volume": 142.67807977792154,
"volume_molar": 21.480686994728828,
"formula_full": "La3 Tm1",
"formula_reduced": "La3Tm",
"formula_anonymous": "AB3",
"energy": -19.15723672,
"energy_per_atom": -4.78930918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.15723672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.585000Z",
"spacegroup": 139
},
{
"id": "mp-567666",
"created_at": "2022-09-04T14:41:09.820681Z",
"structure_string": "Ba6 Bi2 N2\n1.0\n3.890248 -6.738108 0.000000\n3.890248 6.738108 0.000000\n0.000000 0.000000 6.803944\nBa Bi N\n6 2 2\ndirect\n0.157285 0.842715 0.250000 Ba\n0.842715 0.685429 0.750000 Ba\n0.314571 0.157285 0.750000 Ba\n0.842715 0.157285 0.750000 Ba\n0.685429 0.842715 0.250000 Ba\n0.157285 0.314571 0.250000 Ba\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"N"
],
"chemical_system": "Ba-Bi-N",
"density": 5.911871948191792,
"density_atomic": 0.02803457767359473,
"volume": 356.7023593659776,
"volume_molar": 21.48111817526022,
"formula_full": "Ba6 Bi2 N2",
"formula_reduced": "Ba3BiN",
"formula_anonymous": "ABC3",
"energy": -44.45894738,
"energy_per_atom": -4.445894738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.73694737999999,
"band_gap": 0.6466000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.862000Z",
"spacegroup": 194
},
{
"id": "mp-1114061",
"created_at": "2022-09-04T14:42:01.931562Z",
"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n0.000000 5.629066 5.629066\n5.629066 0.000000 5.629066\n5.629066 5.629066 0.000000\nRb In Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.762728 0.237272 0.237272 Cl\n0.237272 0.237272 0.762728 Cl\n0.237272 0.762728 0.762728 Cl\n0.237272 0.762728 0.237272 Cl\n0.762728 0.237272 0.762728 Cl\n0.762728 0.762728 0.237272 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Sb",
"Cl"
],
"chemical_system": "Cl-In-Rb-Sb",
"density": 2.88711424020172,
"density_atomic": 0.028032445219984995,
"volume": 356.7294940389561,
"volume_molar": 21.482752263461744,
"formula_full": "Rb2 In1 Sb1 Cl6",
"formula_reduced": "Rb2InSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.64376027,
"energy_per_atom": -3.6643760270000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.95976027,
"band_gap": 1.2828,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.544000Z",
"spacegroup": 225
},
{
"id": "mp-1103650",
"created_at": "2022-09-04T14:42:21.975638Z",
"structure_string": "Rb2 Cu4 I6\n1.0\n5.499655 -6.899527 0.000000\n5.499655 6.899527 0.000000\n0.000000 0.000000 5.640798\nRb Cu I\n2 4 6\ndirect\n0.315926 0.684074 0.750000 Rb\n0.684074 0.315926 0.250000 Rb\n0.840606 0.840606 0.500000 Cu\n0.840606 0.840606 0.000000 Cu\n0.159394 0.159394 0.500000 Cu\n0.159394 0.159394 0.000000 Cu\n0.587630 0.836568 0.250000 I\n0.836568 0.587630 0.750000 I\n0.412370 0.163432 0.750000 I\n0.163432 0.412370 0.250000 I\n0.887569 0.112431 0.750000 I\n0.112431 0.887569 0.250000 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"I"
],
"chemical_system": "Cu-I-Rb",
"density": 4.6026560553585245,
"density_atomic": 0.028032119614651813,
"volume": 428.08036512971523,
"volume_molar": 21.483001795027835,
"formula_full": "Rb2 Cu4 I6",
"formula_reduced": "RbCu2I3",
"formula_anonymous": "AB2C3",
"energy": -36.95861911,
"energy_per_atom": -3.0798849258333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.68461911,
"band_gap": 1.9946,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.607000Z",
"spacegroup": 63
}
]
}