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=is_stable&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=2",
"results": [
{
"id": "mp-1215529",
"created_at": "2022-09-04T14:43:02.813400Z",
"structure_string": "Zn1 Cu3\n1.0\n8.368976 -1.310437 0.000000\n8.368976 1.310437 0.000000\n8.163784 0.000000 2.260449\nZn Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.248592 0.248592 0.248592 Cu\n0.500000 0.500000 0.500000 Cu\n0.751408 0.751408 0.751408 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Cu"
],
"chemical_system": "Cu-Zn",
"density": 8.575424177364654,
"density_atomic": 0.08067645626098906,
"volume": 49.580759807544894,
"volume_molar": 7.464557863719646,
"formula_full": "Zn1 Cu3",
"formula_reduced": "ZnCu3",
"formula_anonymous": "AB3",
"energy": -13.63891089,
"energy_per_atom": -3.4097277225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.63891089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.522000Z",
"spacegroup": 166
},
{
"id": "mp-1216188",
"created_at": "2022-09-04T14:43:00.179252Z",
"structure_string": "Zr37 Mo15 P4\n1.0\n-4.377947 -7.582703 0.000007\n-8.755895 0.000000 0.000000\n0.000000 0.000016 -17.550792\nZr Mo P\n37 15 4\ndirect\n0.536804 0.926397 0.375139 Zr\n0.536417 0.927168 0.874987 Zr\n0.926385 0.536808 0.375139 Zr\n0.927157 0.536421 0.874987 Zr\n0.536804 0.536799 0.375139 Zr\n0.536417 0.536415 0.874987 Zr\n0.463196 0.073603 0.124861 Zr\n0.463583 0.072832 0.625013 Zr\n0.073615 0.463192 0.124861 Zr\n0.072843 0.463579 0.625013 Zr\n0.463196 0.463201 0.124861 Zr\n0.463583 0.463585 0.625013 Zr\n0.200508 0.598984 0.274161 Zr\n0.198353 0.603298 0.773893 Zr\n0.598995 0.200502 0.274156 Zr\n0.603308 0.198346 0.773887 Zr\n0.200508 0.200508 0.274161 Zr\n0.198353 0.198349 0.773893 Zr\n0.799492 0.401016 0.225839 Zr\n0.801647 0.396702 0.726107 Zr\n0.401005 0.799498 0.225844 Zr\n0.396692 0.801654 0.726113 Zr\n0.799492 0.799492 0.225839 Zr\n0.801647 0.801651 0.726107 Zr\n0.801659 0.396680 0.023875 Zr\n0.801729 0.396539 0.524503 Zr\n0.396666 0.801667 0.023869 Zr\n0.396528 0.801736 0.524497 Zr\n0.801659 0.801661 0.023875 Zr\n0.801729 0.801732 0.524503 Zr\n0.198341 0.603320 0.476125 Zr\n0.198271 0.603461 0.975497 Zr\n0.603334 0.198333 0.476131 Zr\n0.603472 0.198264 0.975503 Zr\n0.198341 0.198339 0.476125 Zr\n0.198271 0.198268 0.975497 Zr\n0.000000 0.000000 0.250000 Zr\n0.889402 0.221207 0.377513 Mo\n0.891413 0.217189 0.874907 Mo\n0.221208 0.889396 0.377511 Mo\n0.217190 0.891405 0.874906 Mo\n0.889402 0.889390 0.377513 Mo\n0.891413 0.891399 0.874907 Mo\n0.110598 0.778793 0.122487 Mo\n0.108587 0.782811 0.625093 Mo\n0.778792 0.110604 0.122489 Mo\n0.782810 0.108595 0.625094 Mo\n0.110598 0.110610 0.122487 Mo\n0.108587 0.108601 0.625093 Mo\n0.000000 0.000000 0.750000 Mo\n0.000000 0.000000 0.998935 Mo\n0.000000 0.000000 0.501065 Mo\n0.333363 0.333318 0.375798 P\n0.333358 0.333321 0.875044 P\n0.666637 0.666682 0.124202 P\n0.666642 0.666679 0.624956 P\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"P"
],
"chemical_system": "Mo-P-Zr",
"density": 7.037262744767908,
"density_atomic": 0.048058113302571794,
"volume": 1165.2558985706833,
"volume_molar": 12.530955433237386,
"formula_full": "Zr37 Mo15 P4",
"formula_reduced": "Zr37Mo15P4",
"formula_anonymous": "A4B15C37",
"energy": -515.06695464,
"energy_per_atom": -9.197624189999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.06695464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5423976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.468000Z",
"spacegroup": 164
},
{
"id": "mp-1070713",
"created_at": "2022-09-04T14:43:00.180081Z",
"structure_string": "In1 Ni3 N1\n1.0\n3.874162 0.000000 0.000000\n0.000000 3.874162 0.000000\n0.000000 0.000000 3.874162\nIn Ni N\n1 3 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"In",
"Ni",
"N"
],
"chemical_system": "In-N-Ni",
"density": 8.70723308401039,
"density_atomic": 0.08598776746480674,
"volume": 58.14780575674803,
"volume_molar": 7.0034854230454995,
"formula_full": "In1 Ni3 N1",
"formula_reduced": "InNi3N",
"formula_anonymous": "ABC3",
"energy": -29.20441587,
"energy_per_atom": -5.840883174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.84341587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.390000Z",
"spacegroup": 221
},
{
"id": "mp-1245123",
"created_at": "2022-09-04T14:43:00.194780Z",
"structure_string": "Si45 N60\n1.0\n11.319796 -0.057605 0.130706\n-0.044017 10.897077 0.090257\n0.106787 0.078730 10.436326\nSi N\n45 60\ndirect\n0.679752 0.750372 0.683610 Si\n0.554587 0.554311 0.319801 Si\n0.873072 0.560213 0.685867 Si\n0.123427 0.592239 0.556008 Si\n0.223150 0.070959 0.568281 Si\n0.502484 0.533341 0.653202 Si\n0.359998 0.418771 0.155921 Si\n0.889132 0.212786 0.704039 Si\n0.414828 0.750694 0.838357 Si\n0.014526 0.178262 0.438105 Si\n0.251947 0.646861 0.042656 Si\n0.617770 0.717718 0.884934 Si\n0.705333 0.383860 0.088686 Si\n0.421116 0.293857 0.386429 Si\n0.551666 0.285214 0.603467 Si\n0.148813 0.319391 0.224902 Si\n0.845899 0.522853 0.267156 Si\n0.572539 0.013163 0.745545 Si\n0.088538 0.628418 0.262337 Si\n0.209807 0.063404 0.055501 Si\n0.106461 0.928007 0.481427 Si\n0.481742 0.542061 0.028038 Si\n0.639416 0.816021 0.342056 Si\n0.092460 0.368234 0.857109 Si\n0.793170 0.960034 0.786857 Si\n0.060643 0.641759 0.859605 Si\n0.844961 0.795402 0.252282 Si\n0.664713 0.841160 0.056995 Si\n0.494298 0.058300 0.472894 Si\n0.113371 0.332932 0.619875 Si\n0.868412 0.984818 0.345706 Si\n0.044212 0.971226 0.756721 Si\n0.859931 0.204530 0.192963 Si\n0.290084 0.963896 0.842396 Si\n0.663936 0.224930 0.345606 Si\n0.887620 0.545496 0.962809 Si\n0.237588 0.845923 0.249153 Si\n0.922164 0.401878 0.457452 Si\n0.770056 0.188517 0.909913 Si\n0.932610 0.786177 0.679945 Si\n0.286126 0.526764 0.670974 Si\n0.733326 0.589490 0.503172 Si\n0.665238 0.442029 0.841451 Si\n0.446682 0.827652 0.300650 Si\n0.900815 0.852544 0.939202 Si\n0.685363 0.060998 0.858066 N\n0.677332 0.907822 0.681315 N\n0.190576 0.030922 0.733596 N\n0.182321 0.720926 0.167854 N\n0.859984 0.170070 0.038466 N\n0.573647 0.841542 0.183414 N\n0.372805 0.173432 0.838181 N\n0.127394 0.679418 0.416215 N\n0.912738 0.055143 0.727426 N\n0.714599 0.573793 0.340858 N\n0.118829 0.237242 0.975924 N\n0.609005 0.561951 0.935999 N\n0.126086 0.480409 0.197888 N\n0.386710 0.274437 0.821418 N\n0.354384 0.066919 0.506185 N\n0.191779 0.237968 0.082585 N\n0.814399 0.496198 0.101236 N\n0.013818 0.633420 0.694585 N\n0.462567 0.539485 0.196758 N\n0.525652 0.701650 0.368514 N\n0.613606 0.630290 0.597496 N\n0.830503 0.483181 0.557403 N\n0.393051 0.457208 0.569760 N\n0.461724 0.110392 0.074834 N\n0.686027 0.319832 0.944863 N\n0.518997 0.169610 0.352381 N\n0.903759 0.251579 0.525297 N\n0.932537 0.661529 0.260811 N\n0.812144 0.844056 0.096349 N\n0.229351 0.496769 0.105248 N\n0.581615 0.404403 0.713398 N\n0.089522 0.127719 0.947955 N\n0.635265 0.342077 0.462529 N\n0.010968 0.298542 0.743433 N\n0.190048 0.706431 0.896704 N\n0.265176 0.800550 0.841675 N\n0.141225 0.204854 0.527387 N\n0.783177 0.109350 0.316656 N\n0.566749 0.124771 0.618617 N\n0.397361 0.620556 0.731788 N\n0.557817 0.100837 0.092328 N\n0.395531 0.669091 0.993060 N\n0.809811 0.505972 0.823470 N\n0.993477 0.021773 0.416130 N\n0.936462 0.696108 0.941026 N\n0.165017 0.807496 0.397021 N\n0.303895 0.326497 0.283032 N\n0.404304 0.323641 0.554460 N\n0.439515 0.390894 0.019078 N\n0.200729 0.406359 0.740023 N\n0.207512 0.983853 0.190663 N\n0.814612 0.706602 0.605006 N\n0.010181 0.250242 0.282909 N\n0.441325 0.932141 0.801076 N\n0.066392 0.448605 0.511735 N\n0.043157 0.870134 0.618316 N\n0.547198 0.400937 0.373147 N\n0.735936 0.305201 0.222599 N\n0.033061 0.495222 0.927570 N\n0.538912 0.921556 0.409309 N\n",
"nsites": 105,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 2.714799727571065,
"density_atomic": 0.08157944865999522,
"volume": 1287.0888652069268,
"volume_molar": 7.381933635147409,
"formula_full": "Si45 N60",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy": -802.47322017,
"energy_per_atom": -7.642602096857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -780.81322017,
"band_gap": 0.6301999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.851000Z",
"spacegroup": 1
},
{
"id": "mp-1208797",
"created_at": "2022-09-04T14:43:00.528644Z",
"structure_string": "Tb4 S6 O40\n1.0\n3.325287 6.705755 0.000000\n-3.325287 6.705755 0.000000\n0.000000 2.756384 18.146424\nTb S O\n4 6 40\ndirect\n0.812391 0.848083 0.893201 Tb\n0.187609 0.151917 0.106799 Tb\n0.151917 0.187609 0.606799 Tb\n0.848083 0.812391 0.393201 Tb\n0.756860 0.812643 0.589858 S\n0.243140 0.187357 0.410142 S\n0.187357 0.243140 0.910142 S\n0.812643 0.756860 0.089858 S\n0.710099 0.289901 0.750000 S\n0.289901 0.710099 0.250000 S\n0.348514 0.272683 0.682706 O\n0.651486 0.727317 0.317294 O\n0.727317 0.651486 0.817294 O\n0.272683 0.348514 0.182706 O\n0.304465 0.391618 0.571741 O\n0.695535 0.608382 0.428259 O\n0.608382 0.695535 0.928259 O\n0.391618 0.304465 0.071741 O\n0.524211 0.883501 0.612352 O\n0.475789 0.116499 0.387648 O\n0.116499 0.475789 0.887648 O\n0.883501 0.524211 0.112352 O\n0.768106 0.904579 0.514375 O\n0.231894 0.095421 0.485625 O\n0.095421 0.231894 0.985625 O\n0.904579 0.768106 0.014375 O\n0.538939 0.389480 0.693616 O\n0.461061 0.610520 0.306384 O\n0.610520 0.461061 0.806384 O\n0.389480 0.538939 0.193616 O\n0.814196 0.892180 0.646386 O\n0.185804 0.107820 0.353614 O\n0.107820 0.185804 0.853614 O\n0.892180 0.814196 0.146386 O\n0.437509 0.092127 0.909249 O\n0.562491 0.907873 0.090751 O\n0.907873 0.562491 0.590751 O\n0.092127 0.437509 0.409249 O\n0.109701 0.877960 0.625869 O\n0.890299 0.122040 0.374131 O\n0.122040 0.890299 0.874131 O\n0.877960 0.109701 0.125869 O\n0.801617 0.136407 0.932882 O\n0.198383 0.863593 0.067118 O\n0.863593 0.198383 0.567118 O\n0.136407 0.801617 0.432882 O\n0.756050 0.077706 0.786646 O\n0.243950 0.922294 0.213354 O\n0.922294 0.243950 0.713354 O\n0.077706 0.756050 0.286646 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tb",
"S",
"O"
],
"chemical_system": "O-S-Tb",
"density": 3.0122930920686226,
"density_atomic": 0.061783447466655275,
"volume": 809.2782460380697,
"volume_molar": 9.747175023294337,
"formula_full": "Tb4 S6 O40",
"formula_reduced": "Tb2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.7690696,
"energy_per_atom": -5.975381392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.2890696,
"band_gap": 0.2494,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9794568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.522000Z",
"spacegroup": 15
},
{
"id": "mp-1208010",
"created_at": "2022-09-04T14:43:00.531456Z",
"structure_string": "V6 Pb8 O24\n1.0\n-5.500620 5.500620 5.500620\n5.500620 -5.500620 5.500620\n5.500620 5.500620 -5.500620\nV Pb O\n6 8 24\ndirect\n0.125000 0.875000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.250000 0.125000 V\n0.625000 0.750000 0.375000 V\n0.250000 0.125000 0.875000 V\n0.750000 0.375000 0.625000 V\n0.335626 0.335626 0.335626 Pb\n0.164374 0.500000 0.000000 Pb\n0.000000 0.164374 0.500000 Pb\n0.835626 0.835626 0.835626 Pb\n0.500000 0.000000 0.164374 Pb\n0.664374 0.500000 0.000000 Pb\n0.500000 0.000000 0.664374 Pb\n0.000000 0.664374 0.500000 Pb\n0.312104 0.153461 0.081254 O\n0.187896 0.269150 0.841358 O\n0.927792 0.346539 0.658642 O\n0.153461 0.081254 0.312104 O\n0.812104 0.581254 0.653461 O\n0.572208 0.230850 0.418746 O\n0.269150 0.841358 0.187896 O\n0.687896 0.341358 0.769150 O\n0.346539 0.658642 0.927792 O\n0.427792 0.158642 0.846539 O\n0.230850 0.418746 0.572208 O\n0.072208 0.918746 0.730850 O\n0.081254 0.312104 0.153461 O\n0.653461 0.812104 0.581254 O\n0.658642 0.927792 0.346539 O\n0.846539 0.427792 0.158642 O\n0.418746 0.572208 0.230850 O\n0.730850 0.072208 0.918746 O\n0.841358 0.187896 0.269150 O\n0.769150 0.687896 0.341358 O\n0.581254 0.653461 0.812104 O\n0.341358 0.769150 0.687896 O\n0.918746 0.730850 0.072208 O\n0.158642 0.846539 0.427792 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 5.854781256441661,
"density_atomic": 0.05708061906485457,
"volume": 665.7250853713532,
"volume_molar": 10.55023729360344,
"formula_full": "V6 Pb8 O24",
"formula_reduced": "V3(PbO3)4",
"formula_anonymous": "A3B4C12",
"energy": -280.6947048,
"energy_per_atom": -7.386702757894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.0067048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4438357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.151000Z",
"spacegroup": 220
},
{
"id": "mp-723625",
"created_at": "2022-09-04T14:43:00.540889Z",
"structure_string": "Hf4 N4 F16\n1.0\n6.326002 0.000000 0.000000\n-2.482931 7.452534 0.000000\n-1.195135 -2.736441 7.883330\nHf N F\n4 4 16\ndirect\n0.745949 0.205017 0.115465 Hf\n0.254051 0.794983 0.884535 Hf\n0.727651 0.705481 0.141941 Hf\n0.272349 0.294519 0.858059 Hf\n0.217460 0.370429 0.354321 N\n0.782540 0.629571 0.645679 N\n0.210620 0.876322 0.385403 N\n0.789380 0.123678 0.614597 N\n0.846260 0.005286 0.195267 F\n0.153740 0.994714 0.804733 F\n0.010251 0.227175 0.989171 F\n0.989749 0.772825 0.010829 F\n0.875360 0.502973 0.150494 F\n0.124640 0.497027 0.849506 F\n0.428024 0.762040 0.103307 F\n0.571976 0.237960 0.896693 F\n0.402937 0.072303 0.096182 F\n0.597063 0.927697 0.903818 F\n0.449218 0.451578 0.117294 F\n0.550782 0.548422 0.882706 F\n0.754064 0.307155 0.348530 F\n0.245936 0.692845 0.651470 F\n0.743425 0.761545 0.376547 F\n0.256575 0.238455 0.623453 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hf",
"N",
"F"
],
"chemical_system": "F-Hf-N",
"density": 4.798380814850794,
"density_atomic": 0.06457556936579577,
"volume": 371.65758251466946,
"volume_molar": 9.325726151769391,
"formula_full": "Hf4 N4 F16",
"formula_reduced": "HfNF4",
"formula_anonymous": "ABC4",
"energy": -163.96044196,
"energy_per_atom": -6.8316850816666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.56844196,
"band_gap": 2.8242000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.019000Z",
"spacegroup": 2
},
{
"id": "mp-1029259",
"created_at": "2022-09-04T14:43:00.546771Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.717713 -2.975167 0.000000\n1.717713 2.975167 0.000000\n0.000000 0.000000 39.118597\nTe Mo W Se\n4 2 2 4\ndirect\n0.333333 0.666667 0.329282 Te\n0.666667 0.333333 0.670718 Te\n0.666667 0.333333 0.765683 Te\n0.333333 0.666667 0.234317 Te\n0.333333 0.666667 0.718191 Mo\n0.666667 0.333333 0.281809 Mo\n0.333333 0.666667 0.093911 W\n0.666667 0.333333 0.906089 W\n0.333333 0.666667 0.948109 Se\n0.666667 0.333333 0.051891 Se\n0.666667 0.333333 0.135952 Se\n0.333333 0.666667 0.864048 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.755385757595071,
"density_atomic": 0.030012766493561344,
"volume": 399.8298524920842,
"volume_molar": 20.065263764644733,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.38118216,
"energy_per_atom": -6.865098513333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.80518216,
"band_gap": 0.9427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.027000Z",
"spacegroup": 164
},
{
"id": "mp-1112014",
"created_at": "2022-09-04T14:43:00.550244Z",
"structure_string": "Cs2 Na1 Ir1 F6\n1.0\n0.000000 4.457096 4.457096\n4.457096 0.000000 4.457096\n4.457096 4.457096 0.000000\nCs Na Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.769415 0.230585 0.230585 F\n0.230585 0.230585 0.769415 F\n0.230585 0.769415 0.769415 F\n0.230585 0.769415 0.230585 F\n0.769415 0.230585 0.769415 F\n0.769415 0.769415 0.230585 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ir",
"F"
],
"chemical_system": "Cs-F-Ir-Na",
"density": 5.579380871330555,
"density_atomic": 0.05646951261396284,
"volume": 177.08670638548006,
"volume_molar": 10.664410725781519,
"formula_full": "Cs2 Na1 Ir1 F6",
"formula_reduced": "Cs2NaIrF6",
"formula_anonymous": "ABC2D6",
"energy": -48.84234081,
"energy_per_atom": -4.884234081000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.070340810000005,
"band_gap": 2.2607,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.481000Z",
"spacegroup": 225
},
{
"id": "mp-1105915",
"created_at": "2022-09-04T14:43:00.266078Z",
"structure_string": "Cs4 Sn4 F12\n1.0\n6.669265 0.000000 0.000000\n0.000000 4.961346 0.000000\n0.000000 4.680316 14.597889\nCs Sn F\n4 4 12\ndirect\n0.977400 0.120487 0.641641 Cs\n0.522600 0.120487 0.141641 Cs\n0.022600 0.879513 0.358359 Cs\n0.477400 0.879513 0.858359 Cs\n0.024565 0.634941 0.115700 Sn\n0.475435 0.634941 0.615700 Sn\n0.975435 0.365059 0.884300 Sn\n0.524565 0.365059 0.384300 Sn\n0.184002 0.469955 0.236742 F\n0.315998 0.469955 0.736742 F\n0.815998 0.530045 0.763258 F\n0.684002 0.530045 0.263258 F\n0.049528 0.031432 0.139928 F\n0.450472 0.031432 0.639928 F\n0.950472 0.968568 0.860072 F\n0.549528 0.968568 0.360072 F\n0.303593 0.706893 0.051166 F\n0.196407 0.706893 0.551166 F\n0.696407 0.293107 0.948834 F\n0.803593 0.293107 0.448834 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Sn",
"F"
],
"chemical_system": "Cs-F-Sn",
"density": 4.243776148333527,
"density_atomic": 0.04140592098116313,
"volume": 483.022706078646,
"volume_molar": 14.54415363140857,
"formula_full": "Cs4 Sn4 F12",
"formula_reduced": "CsSnF3",
"formula_anonymous": "ABC3",
"energy": -98.21952059,
"energy_per_atom": -4.9109760295000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.67552059,
"band_gap": 3.7852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.875000Z",
"spacegroup": 14
},
{
"id": "mp-1181941",
"created_at": "2022-09-04T14:43:00.273026Z",
"structure_string": "Ca4 B8 H8\n1.0\n17.546705 0.000000 0.000000\n0.000000 3.270432 0.000000\n0.000000 0.000000 3.743928\nCa B H\n4 8 8\ndirect\n0.624534 0.250000 0.254351 Ca\n0.124534 0.250000 0.245649 Ca\n0.375466 0.750000 0.745649 Ca\n0.875466 0.750000 0.754351 Ca\n0.501803 0.250000 0.892414 B\n0.001803 0.250000 0.607586 B\n0.498197 0.750000 0.107586 B\n0.998197 0.750000 0.392414 B\n0.247828 0.250000 0.719391 B\n0.747828 0.250000 0.780609 B\n0.752172 0.750000 0.280609 B\n0.252172 0.750000 0.219391 B\n0.565390 0.250000 0.741669 H\n0.065390 0.250000 0.758331 H\n0.434610 0.750000 0.258331 H\n0.934610 0.750000 0.241669 H\n0.458447 0.250000 0.631157 H\n0.958447 0.250000 0.868843 H\n0.541553 0.750000 0.368843 H\n0.041553 0.750000 0.131157 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.9698292775010022,
"density_atomic": 0.09308973827544714,
"volume": 214.8464521494427,
"volume_molar": 6.469177883152743,
"formula_full": "Ca4 B8 H8",
"formula_reduced": "Ca(BH)2",
"formula_anonymous": "AB2C2",
"energy": -83.67411794,
"energy_per_atom": -4.183705897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.24211794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.405000Z",
"spacegroup": 62
},
{
"id": "mp-554006",
"created_at": "2022-09-04T14:43:00.115090Z",
"structure_string": "Sr12 Ca12 Si12 O48\n1.0\n5.659595 0.000000 0.000000\n0.000000 9.470456 0.000000\n0.000000 0.000000 21.079638\nSr Ca Si O\n12 12 12 48\ndirect\n0.737569 0.421419 0.389850 Sr\n0.213159 0.575089 0.943644 Sr\n0.737569 0.078581 0.889850 Sr\n0.237569 0.578581 0.610150 Sr\n0.253172 0.924651 0.777904 Sr\n0.253172 0.575349 0.277904 Sr\n0.713159 0.075089 0.556356 Sr\n0.713159 0.424911 0.056356 Sr\n0.753172 0.424651 0.722096 Sr\n0.753172 0.075349 0.222096 Sr\n0.213159 0.924911 0.443644 Sr\n0.237569 0.921419 0.110150 Sr\n0.753174 0.795505 0.335153 Ca\n0.253174 0.295505 0.164847 Ca\n0.747272 0.702448 0.168429 Ca\n0.710382 0.799256 0.002782 Ca\n0.247272 0.202448 0.331571 Ca\n0.747272 0.797552 0.668429 Ca\n0.253174 0.204495 0.664847 Ca\n0.753174 0.704495 0.835153 Ca\n0.247272 0.297552 0.831571 Ca\n0.710382 0.700744 0.502782 Ca\n0.210382 0.299256 0.497218 Ca\n0.210382 0.200744 0.997218 Ca\n0.742077 0.413816 0.573535 Si\n0.244795 0.915850 0.258462 Si\n0.213292 0.584166 0.093690 Si\n0.242077 0.586184 0.426465 Si\n0.242077 0.913816 0.926465 Si\n0.744795 0.084150 0.741538 Si\n0.213292 0.915834 0.593690 Si\n0.713292 0.415834 0.906310 Si\n0.713292 0.084166 0.406310 Si\n0.244795 0.584150 0.758462 Si\n0.744795 0.415850 0.241538 Si\n0.742077 0.086184 0.073535 Si\n0.974660 0.167865 0.104334 O\n0.210819 0.436761 0.050814 O\n0.794083 0.934276 0.780466 O\n0.971591 0.308672 0.252583 O\n0.677655 0.050883 0.667936 O\n0.177655 0.949117 0.332064 O\n0.506367 0.342816 0.273246 O\n0.474660 0.667865 0.395666 O\n0.210819 0.063239 0.550814 O\n0.006367 0.657184 0.726754 O\n0.813291 0.449001 0.500284 O\n0.313291 0.949001 0.999716 O\n0.177655 0.550883 0.832064 O\n0.710819 0.936761 0.449186 O\n0.506179 0.186563 0.082713 O\n0.489264 0.184736 0.428844 O\n0.006179 0.813437 0.917287 O\n0.700921 0.563271 0.612888 O\n0.176863 0.956261 0.667901 O\n0.313291 0.550999 0.499716 O\n0.006179 0.686563 0.417287 O\n0.489264 0.315264 0.928844 O\n0.461415 0.669659 0.078783 O\n0.471591 0.691328 0.747417 O\n0.294083 0.065724 0.219534 O\n0.200921 0.436729 0.387112 O\n0.961415 0.330341 0.921217 O\n0.974660 0.332135 0.604334 O\n0.710819 0.563239 0.949186 O\n0.813291 0.050999 0.000284 O\n0.971591 0.191328 0.752583 O\n0.474660 0.832135 0.895666 O\n0.989264 0.815264 0.571156 O\n0.989264 0.684736 0.071156 O\n0.461415 0.830341 0.578783 O\n0.700921 0.936729 0.112888 O\n0.471591 0.808672 0.247417 O\n0.677655 0.449117 0.167936 O\n0.794083 0.565724 0.280466 O\n0.506179 0.313437 0.582713 O\n0.676863 0.456261 0.832099 O\n0.676863 0.043739 0.332099 O\n0.006367 0.842816 0.226754 O\n0.176863 0.543739 0.167901 O\n0.961415 0.169659 0.421217 O\n0.294083 0.434276 0.719534 O\n0.506367 0.157184 0.773246 O\n0.200921 0.063271 0.887112 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Sr",
"density": 3.8761564055926003,
"density_atomic": 0.07434639121937571,
"volume": 1129.8463667475016,
"volume_molar": 8.100111735390522,
"formula_full": "Sr12 Ca12 Si12 O48",
"formula_reduced": "SrCaSiO4",
"formula_anonymous": "ABCD4",
"energy": -635.15640073,
"energy_per_atom": -7.5613857229761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.18040073,
"band_gap": 4.5749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.373000Z",
"spacegroup": 33
}
]
}