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{
"id": "mp-729152",
"created_at": "2022-09-04T14:40:12.368946Z",
"structure_string": "Si2 Mo24 H48 C12 N6 O80\n1.0\n9.785394 -8.349957 0.000000\n9.785394 8.349957 0.000000\n2.660307 0.000000 12.585646\nSi Mo H C N O\n2 24 48 12 6 80\ndirect\n0.765116 0.765116 0.765116 Si\n0.234884 0.234884 0.234884 Si\n0.746199 0.950787 0.950787 Mo\n0.950787 0.950787 0.746199 Mo\n0.950787 0.746199 0.950787 Mo\n0.253801 0.049213 0.049213 Mo\n0.049213 0.049213 0.253801 Mo\n0.049213 0.253801 0.049213 Mo\n0.550191 0.980575 0.755693 Mo\n0.980575 0.755693 0.550191 Mo\n0.755693 0.550191 0.980575 Mo\n0.980575 0.550191 0.755693 Mo\n0.550191 0.755693 0.980575 Mo\n0.755693 0.980575 0.550191 Mo\n0.449809 0.019425 0.244307 Mo\n0.019425 0.244307 0.449809 Mo\n0.244307 0.449809 0.019425 Mo\n0.019425 0.449809 0.244307 Mo\n0.449809 0.244307 0.019425 Mo\n0.244307 0.019425 0.449809 Mo\n0.579231 0.803960 0.579231 Mo\n0.803960 0.579231 0.579231 Mo\n0.579231 0.579231 0.803960 Mo\n0.420769 0.196040 0.420769 Mo\n0.196040 0.420769 0.420769 Mo\n0.420769 0.420769 0.196040 Mo\n0.691060 0.170438 0.790391 H\n0.170438 0.790391 0.691060 H\n0.790391 0.691060 0.170438 H\n0.170438 0.691060 0.790391 H\n0.691060 0.790391 0.170438 H\n0.790391 0.170438 0.691060 H\n0.308940 0.829562 0.209609 H\n0.829562 0.209609 0.308940 H\n0.209609 0.308940 0.829562 H\n0.829562 0.308940 0.209609 H\n0.308940 0.209609 0.829562 H\n0.209609 0.829562 0.308940 H\n0.626948 0.243915 0.626948 H\n0.243915 0.626948 0.626948 H\n0.626948 0.626948 0.243915 H\n0.373052 0.756085 0.373052 H\n0.756085 0.373052 0.373052 H\n0.373052 0.373052 0.756085 H\n0.716192 0.342096 0.608412 H\n0.342096 0.608412 0.716192 H\n0.608412 0.716192 0.342096 H\n0.342096 0.716192 0.608412 H\n0.716192 0.608412 0.342096 H\n0.608412 0.342096 0.716192 H\n0.283808 0.657904 0.391588 H\n0.657904 0.391588 0.283808 H\n0.391588 0.283808 0.657904 H\n0.657904 0.283808 0.391588 H\n0.283808 0.391588 0.657904 H\n0.391588 0.657904 0.283808 H\n0.846123 0.212724 0.846123 H\n0.212724 0.846123 0.846123 H\n0.846123 0.846123 0.212724 H\n0.153877 0.787276 0.153877 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O\n0.170624 0.170624 0.170624 O\n0.690127 0.850979 0.690127 O\n0.850979 0.690127 0.690127 O\n0.690127 0.690127 0.850979 O\n0.309873 0.149021 0.309873 O\n0.149021 0.309873 0.309873 O\n0.309873 0.309873 0.149021 O\n0.708628 0.039966 0.039966 O\n0.039966 0.039966 0.708628 O\n0.039966 0.708628 0.039966 O\n0.291372 0.960034 0.960034 O\n0.960034 0.960034 0.291372 O\n0.960034 0.291372 0.960034 O\n0.857638 0.020068 0.857638 O\n0.020068 0.857638 0.857638 O\n0.857638 0.857638 0.020068 O\n0.142362 0.979932 0.142362 O\n0.979932 0.142362 0.142362 O\n0.142362 0.142362 0.979932 O\n0.651436 0.003372 0.845117 O\n0.003372 0.845117 0.651436 O\n0.845117 0.651436 0.003372 O\n0.003372 0.651436 0.845117 O\n0.651436 0.845117 0.003372 O\n0.845117 0.003372 0.651436 O\n0.348564 0.996628 0.154883 O\n0.996628 0.154883 0.348564 O\n0.154883 0.348564 0.996628 O\n0.996628 0.348564 0.154883 O\n0.348564 0.154883 0.996628 O\n0.154883 0.996628 0.348564 O\n0.516066 0.866068 0.866068 O\n0.866068 0.866068 0.516066 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O\n0.344884 0.085309 0.506737 O\n0.542444 0.699540 0.699540 O\n0.699540 0.699540 0.542444 O\n0.699540 0.542444 0.699540 O\n0.457556 0.300460 0.300460 O\n0.300460 0.300460 0.457556 O\n0.300460 0.457556 0.300460 O\n0.494466 0.786599 0.494466 O\n0.786599 0.494466 0.494466 O\n0.494466 0.494466 0.786599 O\n0.505534 0.213401 0.505534 O\n0.213401 0.505534 0.505534 O\n0.505534 0.505534 0.213401 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 3.161102770463274,
"density_atomic": 0.08362967005718948,
"volume": 2056.6863396971335,
"volume_molar": 7.200961998154251,
"formula_full": "Si2 Mo24 H48 C12 N6 O80",
"formula_reduced": "SiMo12H24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1220.40496328,
"energy_per_atom": -7.095377693488372,
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"formation_energy_per_atom": null,
"energy_uncorrected": -1088.59696328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0236658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.081000Z",
"spacegroup": 166
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 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O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
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"elements": [
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"Pb",
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],
"chemical_system": "O-Pb-Re",
"density": 10.022737575764747,
"density_atomic": 0.07251284112380976,
"volume": 2371.993668077686,
"volume_molar": 8.304930087786364,
"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
"formula_anonymous": "A8B8C27",
"energy": -1351.91570083,
"energy_per_atom": -7.859975004825582,
"energy_above_hull": null,
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"energy_uncorrected": -1277.71970083,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-704408",
"created_at": "2022-09-04T14:45:57.123062Z",
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{
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Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
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"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
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"band_gap": 0.7307000000000001,
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"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1202331",
"created_at": "2022-09-04T14:41:18.544313Z",
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0.854250 0.167976 H\n0.342850 0.351841 0.461486 H\n0.157150 0.648159 0.961486 H\n0.842850 0.148159 0.538514 H\n0.657150 0.851841 0.038514 H\n0.418038 0.494194 0.464252 H\n0.081962 0.505806 0.964252 H\n0.918038 0.005806 0.535748 H\n0.581962 0.994194 0.035748 H\n0.487801 0.370376 0.506543 H\n0.012199 0.629624 0.006543 H\n0.987801 0.129624 0.493457 H\n0.512199 0.870376 0.993457 H\n0.415776 0.168601 0.407630 H\n0.084224 0.831399 0.907630 H\n0.915776 0.331399 0.592370 H\n0.584224 0.668601 0.092370 H\n0.573877 0.167531 0.440101 H\n0.926123 0.832469 0.940101 H\n0.073877 0.332469 0.559899 H\n0.426123 0.667531 0.059899 H\n0.546471 0.147484 0.352251 H\n0.953529 0.852516 0.852251 H\n0.046471 0.352516 0.647749 H\n0.453529 0.647484 0.147749 H\n0.768558 0.842252 0.455332 H\n0.731442 0.157748 0.955332 H\n0.268558 0.657748 0.544668 H\n0.231442 0.342252 0.044668 H\n0.793663 0.789940 0.371783 H\n0.706337 0.210060 0.871783 H\n0.293663 0.710060 0.628217 H\n0.206337 0.289940 0.128217 H\n0.899490 0.744480 0.436246 H\n0.600510 0.255520 0.936246 H\n0.399490 0.755520 0.563754 H\n0.100510 0.244480 0.063754 H\n0.786004 0.609698 0.551672 H\n0.713996 0.390302 0.051672 H\n0.286004 0.890302 0.448328 H\n0.213996 0.109698 0.948328 H\n0.622850 0.571232 0.549765 H\n0.877150 0.428768 0.049765 H\n0.122850 0.928768 0.450235 H\n0.377150 0.071232 0.950235 H\n0.667867 0.725018 0.552758 H\n0.832133 0.274982 0.052758 H\n0.167867 0.774982 0.447242 H\n0.332133 0.225018 0.947242 H\n0.531029 0.788673 0.451001 H\n0.968971 0.211327 0.951001 H\n0.031029 0.711327 0.548999 H\n0.468971 0.288673 0.048999 H\n0.464931 0.648328 0.427228 H\n0.035069 0.351672 0.927228 H\n0.964931 0.851672 0.572772 H\n0.535069 0.148328 0.072772 H\n0.548202 0.734672 0.367176 H\n0.951798 0.265328 0.867176 H\n0.048202 0.765328 0.632824 H\n0.451798 0.234672 0.132824 H\n0.763615 0.164371 0.201778 H\n0.736385 0.835629 0.701778 H\n0.263615 0.335629 0.798222 H\n0.236385 0.664371 0.298222 H\n0.688405 0.307656 0.206396 H\n0.811595 0.692344 0.706396 H\n0.188405 0.192344 0.793604 H\n0.311595 0.807656 0.293604 H\n0.633585 0.188539 0.257854 H\n0.866415 0.811461 0.757854 H\n0.133585 0.311461 0.742146 H\n0.366415 0.688539 0.242146 H\n0.799913 0.092747 0.358695 H\n0.700087 0.907253 0.858695 H\n0.299913 0.407253 0.641305 H\n0.200087 0.592747 0.141305 H\n0.953119 0.154676 0.374211 H\n0.546881 0.845324 0.874211 H\n0.453119 0.345324 0.625789 H\n0.046881 0.654676 0.125789 H\n0.923442 0.078426 0.297269 H\n0.576558 0.921574 0.797269 H\n0.423442 0.421574 0.702731 H\n0.076558 0.578426 0.202731 H\n0.049845 0.334517 0.276022 H\n0.450155 0.665483 0.776022 H\n0.549845 0.165483 0.723978 H\n0.950155 0.834517 0.223978 H\n0.941954 0.392975 0.215470 H\n0.558046 0.607025 0.715470 H\n0.441954 0.107025 0.784530 H\n0.058046 0.892975 0.284530 H\n0.987314 0.238557 0.212387 H\n0.512686 0.761443 0.712387 H\n0.487314 0.261443 0.787613 H\n0.012686 0.738557 0.287613 H\n0.414244 0.387354 0.320158 C\n0.085756 0.612646 0.820158 C\n0.914244 0.112646 0.679842 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C\n0.016113 0.503739 0.396705 I\n0.483887 0.496261 0.896705 I\n0.516113 0.996261 0.603295 I\n0.983887 0.003739 0.103295 I\n0.710562 0.572596 0.262093 I\n0.789438 0.427404 0.762093 I\n0.210562 0.927404 0.737907 I\n0.289438 0.072596 0.237907 I\n0.751343 0.357905 0.465765 O\n0.748657 0.642095 0.965765 O\n0.251343 0.142095 0.534235 O\n0.248657 0.857905 0.034235 O\n",
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"updated_at": "2021-11-28T01:35:09.621000Z",
"spacegroup": 19
},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
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{
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"updated_at": "2021-11-28T01:37:24.274000Z",
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},
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
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"formula_full": "Ba84 Cd16 Bi72",
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"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
}
]
}