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{
"id": "mp-667369",
"created_at": "2022-09-04T14:48:09.132812Z",
"structure_string": "Ca16 Zr40 Ti16 O128\n1.0\n10.251994 0.000000 0.000000\n0.000000 15.409310 0.000000\n0.000000 0.000000 15.421208\nCa Zr Ti O\n16 40 16 128\ndirect\n0.126340 0.581511 0.332108 Ca\n0.626340 0.418489 0.167892 Ca\n0.876164 0.583134 0.167442 Ca\n0.876164 0.083134 0.332558 Ca\n0.623836 0.583134 0.667442 Ca\n0.623836 0.083134 0.832558 Ca\n0.373660 0.581511 0.832108 Ca\n0.126340 0.081511 0.167892 Ca\n0.123836 0.916866 0.667442 Ca\n0.373660 0.081511 0.667892 Ca\n0.626340 0.918489 0.332108 Ca\n0.376164 0.416866 0.332558 Ca\n0.376164 0.916866 0.167442 Ca\n0.873660 0.418489 0.667892 Ca\n0.873660 0.918489 0.832108 Ca\n0.123836 0.416866 0.832558 Ca\n0.392986 0.410238 0.980012 Zr\n0.387998 0.586789 0.482335 Zr\n0.356016 0.230663 0.839840 Zr\n0.607014 0.589762 0.019988 Zr\n0.637590 0.231059 0.663411 Zr\n0.125217 0.765277 0.483324 Zr\n0.625217 0.734723 0.483324 Zr\n0.107014 0.910238 0.019988 Zr\n0.874783 0.234723 0.516676 Zr\n0.356016 0.730663 0.660160 Zr\n0.612002 0.413211 0.517665 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"nsites": 200,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Zr",
"density": 4.842195450446651,
"density_atomic": 0.08209563475449601,
"volume": 2436.183124694665,
"volume_molar": 7.335518847023953,
"formula_full": "Ca16 Zr40 Ti16 O128",
"formula_reduced": "Ca2Zr5Ti2O16",
"formula_anonymous": "A2B2C5D16",
"energy": -1876.32483055,
"energy_per_atom": -9.38162415275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1788.3888305500002,
"band_gap": 2.9678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0125072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 61
},
{
"id": "mp-1201838",
"created_at": "2022-09-04T14:42:27.845795Z",
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"nsites": 296,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-O",
"density": 1.6060721979901942,
"density_atomic": 0.10551336108484624,
"volume": 2805.331921537199,
"volume_molar": 5.707467469600773,
"formula_full": "Al8 H128 C48 O112",
"formula_reduced": "AlH16(C3O7)2",
"formula_anonymous": "AB6C14D16",
"energy": -1858.79841181,
"energy_per_atom": -6.279724364222973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1781.8544118100003,
"band_gap": 3.3858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.877000Z",
"spacegroup": 142
},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
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C\n0.023410 0.726814 0.779238 C\n0.990047 0.000806 0.301414 C\n0.989241 0.999194 0.198586 C\n0.009953 0.999194 0.698586 C\n0.010759 0.000806 0.801414 C\n0.722949 0.806880 0.341589 C\n0.916069 0.193120 0.158411 C\n0.277051 0.193120 0.658411 C\n0.083931 0.806880 0.841589 C\n0.080828 0.715394 0.259850 C\n0.365434 0.284606 0.240150 C\n0.919172 0.284606 0.740150 C\n0.634566 0.715394 0.759850 C\n0.171865 0.561333 0.306485 C\n0.610533 0.438667 0.193515 C\n0.828135 0.438667 0.693515 C\n0.389467 0.561333 0.806485 C\n0.303168 0.896706 0.307010 C\n0.406462 0.103294 0.192990 C\n0.696832 0.103294 0.692990 C\n0.593538 0.896706 0.807010 C\n0.582914 0.544951 0.410357 C\n0.037963 0.455049 0.089643 C\n0.417086 0.455049 0.589643 C\n0.962037 0.544951 0.910357 C\n0.936400 0.702078 0.418203 N\n0.234322 0.297922 0.081797 N\n0.063600 0.297922 0.581797 N\n0.765678 0.702078 0.918203 N\n0.060294 0.832875 0.432544 N\n0.227419 0.167125 0.067456 N\n0.939706 0.167125 0.567456 N\n0.772581 0.832875 0.932544 N\n0.875589 0.574241 0.338810 N\n0.301348 0.425759 0.161190 N\n0.124411 0.425759 0.661190 N\n0.698652 0.574241 0.838810 N\n0.944369 0.693182 0.317999 N\n0.251187 0.306818 0.182001 N\n0.055631 0.306818 0.682001 N\n0.748813 0.693182 0.817999 N\n0.100048 0.459370 0.387807 Cl\n0.640679 0.540630 0.112193 Cl\n0.899952 0.540630 0.612193 Cl\n0.359321 0.459370 0.887807 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
"energy_per_atom": -5.220914016636904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1751.77110959,
"band_gap": 2.3435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
"id": "mp-1204533",
"created_at": "2022-09-04T14:43:00.443139Z",
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0.266286 Mg\n0.412323 0.333820 0.667641 Mg\n0.587677 0.666180 0.332359 Mg\n0.415606 0.999332 0.667301 Mg\n0.415606 0.667969 0.667301 Mg\n0.584394 0.000668 0.332699 Mg\n0.584394 0.332031 0.332699 Mg\n0.430782 0.800495 0.600991 Mg\n0.569218 0.199505 0.399009 Mg\n0.437204 0.134244 0.600651 Mg\n0.437204 0.466407 0.600651 Mg\n0.562796 0.865756 0.399349 Mg\n0.562796 0.533593 0.399349 Mg\n0.475962 0.267139 0.534277 Mg\n0.524038 0.732861 0.465723 Mg\n0.469097 0.932657 0.533449 Mg\n0.469097 0.600792 0.533449 Mg\n0.530903 0.067343 0.466551 Mg\n0.530903 0.399208 0.466551 Mg\n0.867696 0.149087 0.970009 Si\n0.867696 0.820921 0.970009 Si\n0.132304 0.850913 0.029991 Si\n0.132304 0.179079 0.029991 Si\n0.824967 0.288679 0.906787 Si\n0.824967 0.618108 0.906787 Si\n0.175033 0.711321 0.093213 Si\n0.175033 0.381892 0.093213 Si\n0.802751 0.086973 0.843054 Si\n0.802751 0.756081 0.843054 Si\n0.197249 0.913027 0.156946 Si\n0.197249 0.243919 0.156946 Si\n0.791738 0.224198 0.778997 Si\n0.791738 0.554799 0.778997 Si\n0.208262 0.775802 0.221003 Si\n0.208262 0.445201 0.221003 Si\n0.790347 0.023276 0.714861 Si\n0.790347 0.691584 0.714861 Si\n0.209653 0.976724 0.285139 Si\n0.209653 0.308416 0.285139 Si\n0.798382 0.160457 0.650933 Si\n0.798382 0.490476 0.650933 Si\n0.201618 0.839543 0.349067 Si\n0.201618 0.509524 0.349067 Si\n0.818681 0.957728 0.587508 Si\n0.818681 0.629779 0.587508 Si\n0.181319 0.042272 0.412492 Si\n0.181319 0.370221 0.412492 Si\n0.866461 0.095856 0.524409 Si\n0.866461 0.428553 0.524409 Si\n0.133539 0.904144 0.475591 Si\n0.133539 0.571447 0.475591 Si\n0.761880 0.488218 0.976436 H\n0.238120 0.511782 0.023564 H\n0.729403 0.954117 0.908233 H\n0.270597 0.045884 0.091767 H\n0.703853 0.422335 0.844669 H\n0.296147 0.577665 0.155331 H\n0.695756 0.889461 0.778922 H\n0.304244 0.110539 0.221078 H\n0.691669 0.356534 0.713069 H\n0.308331 0.643466 0.286931 H\n0.701802 0.824475 0.648949 H\n0.298198 0.175525 0.351051 H\n0.729462 0.291937 0.583873 H\n0.270538 0.708063 0.416127 H\n0.749694 0.757171 0.514343 H\n0.250306 0.242829 0.485657 H\n0.213886 0.978988 0.957977 H\n0.786114 0.021012 0.042023 H\n0.213489 0.305806 0.957890 H\n0.213489 0.652085 0.957890 H\n0.786511 0.694194 0.042110 H\n0.786511 0.347915 0.042110 H\n0.174339 0.446574 0.893148 H\n0.825661 0.553426 0.106852 H\n0.175233 0.114433 0.889507 H\n0.175233 0.775075 0.889507 H\n0.824767 0.885567 0.110493 H\n0.824767 0.224925 0.110493 H\n0.155774 0.911944 0.823889 H\n0.844226 0.088056 0.176111 H\n0.154999 0.237480 0.822698 H\n0.154999 0.585218 0.822698 H\n0.845001 0.762520 0.177302 H\n0.845001 0.414782 0.177302 H\n0.147113 0.378695 0.757390 H\n0.852887 0.621305 0.242610 H\n0.146995 0.051651 0.755536 H\n0.146995 0.703885 0.755536 H\n0.853005 0.948349 0.244464 H\n0.853005 0.296115 0.244464 H\n0.150053 0.845201 0.690403 H\n0.849947 0.154799 0.309597 H\n0.148464 0.169076 0.688444 H\n0.148464 0.519368 0.688444 H\n0.851536 0.830924 0.311556 H\n0.851536 0.480632 0.311556 H\n0.165536 0.310466 0.620932 H\n0.834464 0.689534 0.379068 H\n0.163808 0.985913 0.621370 H\n0.163808 0.635457 0.621370 H\n0.836192 0.014087 0.378630 H\n0.836192 0.364543 0.378630 H\n0.192627 0.776776 0.553553 H\n0.807373 0.223224 0.446447 H\n0.201898 0.104192 0.552839 H\n0.201898 0.448647 0.552839 H\n0.798102 0.895808 0.447161 H\n0.798102 0.551353 0.447161 H\n0.652613 0.155227 0.976715 O\n0.652613 0.821488 0.976715 O\n0.347387 0.844773 0.023285 O\n0.347387 0.178512 0.023285 O\n0.607434 0.287741 0.909231 O\n0.607434 0.621490 0.909231 O\n0.392566 0.712259 0.090769 O\n0.392566 0.378510 0.090769 O\n0.584683 0.088269 0.843986 O\n0.584683 0.755717 0.843986 O\n0.415317 0.911731 0.156014 O\n0.415317 0.244283 0.156014 O\n0.573427 0.223958 0.778578 O\n0.573427 0.554621 0.778578 O\n0.426573 0.776042 0.221422 O\n0.426573 0.445379 0.221422 O\n0.572085 0.023280 0.712964 O\n0.572085 0.689684 0.712964 O\n0.427915 0.976720 0.287036 O\n0.427915 0.310316 0.287036 O\n0.580414 0.158980 0.647565 O\n0.580414 0.488585 0.647565 O\n0.419586 0.841020 0.352435 O\n0.419586 0.511415 0.352435 O\n0.601747 0.954735 0.582028 O\n0.601747 0.627293 0.582028 O\n0.398253 0.045265 0.417971 O\n0.398253 0.372707 0.417971 O\n0.652135 0.084082 0.515054 O\n0.652135 0.430972 0.515054 O\n0.347865 0.915918 0.484946 O\n0.347865 0.569028 0.484946 O\n0.936283 0.980508 0.961016 O\n0.063717 0.019492 0.038984 O\n0.905006 0.451231 0.902463 O\n0.094994 0.548769 0.097537 O\n0.884676 0.920209 0.840419 O\n0.115324 0.079791 0.159581 O\n0.875465 0.388498 0.776995 O\n0.124535 0.611502 0.223005 O\n0.872938 0.856609 0.713218 O\n0.127062 0.143391 0.286782 O\n0.882454 0.324719 0.649438 O\n0.117546 0.675281 0.350562 O\n0.904061 0.793360 0.586719 O\n0.095939 0.206640 0.413281 O\n0.938516 0.263134 0.526269 O\n0.061484 0.736866 0.473731 O\n1.000000 0.221729 1.000000 O\n0.000000 0.778271 0.000000 O\n0.925156 0.237331 0.939453 O\n0.925156 0.702122 0.939453 O\n0.074844 0.762669 0.060547 O\n0.074844 0.297878 0.060547 O\n0.897171 0.177659 0.875788 O\n0.897171 0.698129 0.875788 O\n0.102829 0.822341 0.124212 O\n0.102829 0.301871 0.124212 O\n0.880317 0.164000 0.811996 O\n0.880317 0.647996 0.811996 O\n0.119683 0.836000 0.188004 O\n0.119683 0.352004 0.188004 O\n0.873818 0.115719 0.748365 O\n0.873818 0.632646 0.748365 O\n0.126182 0.884281 0.251635 O\n0.126182 0.367354 0.251635 O\n0.877037 0.102518 0.684862 O\n0.877037 0.582345 0.684862 O\n0.122963 0.897482 0.315138 O\n0.122963 0.417655 0.315138 O\n0.889109 0.049568 0.621892 O\n0.889109 0.572324 0.621892 O\n0.110891 0.950432 0.378108 O\n0.110891 0.427676 0.378108 O\n0.917872 0.039835 0.559716 O\n0.917872 0.519881 0.559716 O\n0.082128 0.960165 0.440284 O\n0.082128 0.480119 0.440284 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.630960 0.487830 0.975660 O\n0.369040 0.512170 0.024340 O\n0.598706 0.954805 0.909611 O\n0.401294 0.045195 0.090389 O\n0.572613 0.422026 0.844052 O\n0.427387 0.577974 0.155948 O\n0.564471 0.889187 0.778375 O\n0.435529 0.110813 0.221625 O\n0.560384 0.356291 0.712583 O\n0.439616 0.643709 0.287417 O\n0.570796 0.823455 0.646910 O\n0.429204 0.176545 0.353090 O\n0.598978 0.290413 0.580827 O\n0.401022 0.709587 0.419173 O\n0.618413 0.756887 0.513775 O\n0.381587 0.243113 0.486225 O\n0.345885 0.978956 0.957912 O\n0.654115 0.021044 0.042088 O\n0.344738 0.309783 0.957474 O\n0.344738 0.647691 0.957474 O\n0.655262 0.690217 0.042526 O\n0.655262 0.352309 0.042526 O\n0.305503 0.445493 0.890985 O\n0.694496 0.554507 0.109015 O\n0.306810 0.111533 0.890092 O\n0.306810 0.778558 0.890092 O\n0.693190 0.888467 0.109908 O\n0.693190 0.221442 0.109908 O\n0.287297 0.911492 0.822983 O\n0.712703 0.088508 0.177017 O\n0.286429 0.244081 0.823030 O\n0.286429 0.578950 0.823030 O\n0.713571 0.755919 0.176970 O\n0.713571 0.421050 0.176970 O\n0.278342 0.378051 0.756102 O\n0.721657 0.621949 0.243898 O\n0.278595 0.045631 0.755844 O\n0.278595 0.710212 0.755844 O\n0.721405 0.954369 0.244156 O\n0.721405 0.289788 0.244156 O\n0.281188 0.844501 0.689003 O\n0.718812 0.155499 0.310997 O\n0.279939 0.176344 0.688614 O\n0.279939 0.512270 0.688614 O\n0.720061 0.823656 0.311386 O\n0.720061 0.487730 0.311386 O\n0.296927 0.310479 0.620957 O\n0.703073 0.689521 0.379043 O\n0.295261 0.978840 0.621191 O\n0.295261 0.642351 0.621191 O\n0.704739 0.021160 0.378809 O\n0.704739 0.357649 0.378809 O\n0.323673 0.776494 0.552987 O\n0.676327 0.223506 0.447013 O\n0.333190 0.109631 0.553344 O\n0.333190 0.443713 0.553344 O\n0.666810 0.890369 0.446656 O\n0.666810 0.556287 0.446656 O\n",
"nsites": 273,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.490532246193378,
"density_atomic": 0.09614230383977675,
"volume": 2839.5408586729986,
"volume_molar": 6.263778294761929,
"formula_full": "Mg45 Si32 H58 O138",
"formula_reduced": "Mg45Si32(H29O69)2",
"formula_anonymous": "A32B45C58D138",
"energy": -1841.22213776,
"energy_per_atom": -6.744403435018315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1746.4161377600003,
"band_gap": 4.3201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.847000Z",
"spacegroup": 12
},
{
"id": "mp-1198421",
"created_at": "2022-09-04T14:46:32.826566Z",
"structure_string": "Na6 Mg6 Al6 H108 C36 O126\n1.0\n0.000001 -0.000001 -12.541936\n-8.436288 -14.612080 -0.000000\n-8.436256 14.612061 0.000002\nNa Mg Al H C O\n6 6 6 108 36 126\ndirect\n0.747460 0.670630 0.662999 Na\n0.747460 0.992369 0.329369 Na\n0.747460 0.337000 0.007631 Na\n0.247460 0.992369 0.662999 Na\n0.247460 0.337000 0.329369 Na\n0.247460 0.670631 0.007631 Na\n0.240956 0.999999 -0.000000 Mg\n0.740956 0.000001 -0.000000 Mg\n0.251428 0.333334 0.666665 Mg\n0.751428 0.333331 0.666665 Mg\n0.257153 0.666664 0.333335 Mg\n0.757153 0.666671 0.333335 Mg\n0.247282 0.662514 0.669938 Al\n0.247282 0.007424 0.337486 Al\n0.247282 0.330062 0.992576 Al\n0.747282 0.007424 0.669938 Al\n0.747282 0.330062 0.337486 Al\n0.747282 0.662514 0.992576 Al\n0.341303 0.005318 0.856763 H\n0.341303 0.851445 0.994682 H\n0.341303 0.143237 0.148555 H\n0.841303 0.851445 0.856763 H\n0.841303 0.143237 0.994682 H\n0.841303 0.005318 0.148555 H\n0.398729 0.926369 0.866937 H\n0.398730 0.940567 0.073631 H\n0.398730 0.133063 0.059433 H\n0.898729 0.940567 0.866937 H\n0.898730 0.133063 0.073631 H\n0.898730 0.926370 0.059433 H\n0.144340 0.845987 0.851780 H\n0.144340 0.005793 0.154013 H\n0.144340 0.148220 0.994207 H\n0.644340 0.005793 0.851780 H\n0.644340 0.148220 0.154013 H\n0.644340 0.845987 0.994207 H\n0.084404 0.865927 0.943693 H\n0.084405 0.077766 0.134074 H\n0.084405 0.056308 0.922234 H\n0.584404 0.077766 0.943693 H\n0.584405 0.056308 0.134074 H\n0.584405 0.865926 0.922234 H\n0.349070 0.484819 0.669656 H\n0.349070 0.184836 0.515181 H\n0.349070 0.330344 0.815163 H\n0.849070 0.184837 0.669656 H\n0.849070 0.330344 0.515181 H\n0.849070 0.484819 0.815163 H\n0.408655 0.466586 0.743147 H\n0.408654 0.276560 0.533414 H\n0.408654 0.256854 0.723440 H\n0.908655 0.276561 0.743147 H\n0.908654 0.256854 0.533414 H\n0.908654 0.466586 0.723440 H\n0.151986 0.327888 0.516776 H\n0.151987 0.188888 0.672112 H\n0.151987 0.483224 0.811112 H\n0.651986 0.188888 0.516776 H\n0.651987 0.483223 0.672112 H\n0.651987 0.327888 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O\n0.164340 0.773490 0.720266 O\n0.164340 0.946776 0.226510 O\n0.164340 0.279734 0.053224 O\n0.664340 0.946775 0.720266 O\n0.664340 0.279734 0.226510 O\n0.664340 0.773490 0.053224 O\n0.344715 0.854860 0.618439 O\n0.344715 0.763579 0.145140 O\n0.344714 0.381560 0.236421 O\n0.844715 0.763579 0.618439 O\n0.844715 0.381560 0.145140 O\n0.844714 0.854861 0.236421 O\n0.151493 0.904234 0.713808 O\n0.151493 0.809575 0.095767 O\n0.151492 0.286192 0.190425 O\n0.651493 0.809574 0.713808 O\n0.651493 0.286192 0.095767 O\n0.651492 0.904233 0.190425 O\n0.334598 0.710096 0.777658 O\n0.334597 0.067563 0.289904 O\n0.334597 0.222342 0.932438 O\n0.834598 0.067562 0.777658 O\n0.834597 0.222342 0.289904 O\n0.834597 0.710096 0.932438 O\n0.162788 0.616424 0.732908 O\n0.162788 0.116483 0.383576 O\n0.162788 0.267093 0.883517 O\n0.662788 0.116483 0.732908 O\n0.662788 0.267093 0.383576 O\n0.662788 0.616424 0.883517 O\n0.338074 0.726293 0.919310 O\n0.338074 0.193017 0.273707 O\n0.338074 0.080690 0.806983 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"nsites": 288,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-Mg-Na-O",
"density": 1.6125834825917533,
"density_atomic": 0.0931398596533074,
"volume": 3092.124049488764,
"volume_molar": 6.465696622709216,
"formula_full": "Na6 Mg6 Al6 H108 C36 O126",
"formula_reduced": "NaMgAlH18(C2O7)3",
"formula_anonymous": "ABCD6E18F21",
"energy": -1821.87550462,
"energy_per_atom": -6.325956613263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1735.31350462,
"band_gap": 3.5646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.221000Z",
"spacegroup": 158
},
{
"id": "mp-1198024",
"created_at": "2022-09-04T14:45:26.134025Z",
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C\n0.474758 0.728965 0.663752 C\n0.474758 0.771035 0.163752 C\n0.525242 0.271035 0.336248 C\n",
"nsites": 328,
"nelements": 5,
"elements": [
"B",
"P",
"H",
"Pt",
"C"
],
"chemical_system": "B-C-H-P-Pt",
"density": 1.615202436826546,
"density_atomic": 0.09477076963191397,
"volume": 3460.9827616040197,
"volume_molar": 6.354428462900284,
"formula_full": "B64 P8 H192 Pt8 C56",
"formula_reduced": "B8PH24PtC7",
"formula_anonymous": "ABC7D8E24",
"energy": -1733.3597844799997,
"energy_per_atom": -5.284633489268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1733.3597844799997,
"band_gap": 1.3137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.543000Z",
"spacegroup": 14
},
{
"id": "mp-1199791",
"created_at": "2022-09-04T14:41:30.756789Z",
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"nsites": 288,
"nelements": 5,
"elements": [
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"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
"energy_per_atom": -6.453153829201389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1719.69230281,
"band_gap": 2.4129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
},
{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
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O\n0.105369 0.711758 0.311499 O\n0.711761 0.105367 0.311498 O\n0.894633 0.606393 0.311498 O\n0.393610 0.288242 0.311499 O\n0.606392 0.894633 0.688501 O\n0.288240 0.393610 0.688501 O\n0.105365 0.711760 0.688502 O\n0.711758 0.105367 0.688501 O\n0.894630 0.606390 0.688501 O\n0.393605 0.288240 0.688502 O\n0.393606 0.105367 0.688502 O\n0.711760 0.606393 0.688501 O\n0.894632 0.288242 0.688501 O\n0.288239 0.894633 0.688502 O\n0.105367 0.393607 0.688501 O\n0.606390 0.711758 0.688501 O\n0.546336 0.273164 0.362228 O\n0.726837 0.453665 0.362228 O\n0.726837 0.273163 0.362240 O\n0.273172 0.726836 0.362228 O\n0.273172 0.546335 0.362228 O\n0.453675 0.726837 0.362240 O\n0.453665 0.726837 0.637772 O\n0.273163 0.546335 0.637772 O\n0.273163 0.726837 0.637760 O\n0.726828 0.273163 0.637772 O\n0.726828 0.453665 0.637772 O\n0.546326 0.273163 0.637760 O\n0.354808 0.177405 0.400306 O\n0.822596 0.645192 0.400306 O\n0.822601 0.177399 0.400307 O\n0.177403 0.822595 0.400306 O\n0.177404 0.354808 0.400306 O\n0.645203 0.822601 0.400307 O\n0.645192 0.822595 0.599694 O\n0.177404 0.354808 0.599694 O\n0.177398 0.822601 0.599693 O\n0.822597 0.177405 0.599694 O\n0.822597 0.645192 0.599694 O\n0.354797 0.177399 0.599693 O\n0.181279 1.000000 0.429745 O\n0.818723 0.818721 0.429744 O\n0.000003 0.181279 0.429744 O\n0.818724 0.000000 0.429744 O\n0.181279 0.181278 0.429744 O\n0.000001 0.818722 0.429744 O\n0.818721 0.000000 0.570256 O\n0.181277 0.181279 0.570255 O\n0.999998 0.818721 0.570255 O\n0.181276 1.000000 0.570255 O\n0.818721 0.818721 0.570256 O\n-0.000000 0.181279 0.570256 O\n0.301097 0.150549 0.499999 O\n0.849451 0.698902 0.500000 O\n0.849452 0.150549 0.500001 O\n0.150548 0.849451 0.499999 O\n0.150549 0.301098 0.500000 O\n0.698903 0.849451 0.500001 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1805.1828265000004,
"energy_per_atom": -8.357327900462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1706.2548265,
"band_gap": 5.5444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
}
]
}