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{
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C\n0.377767 0.915898 0.833951 C\n0.877767 0.084102 0.666049 C\n0.622233 0.084102 0.166049 C\n0.122233 0.915898 0.333951 C\n0.570097 0.845419 0.948168 C\n0.070097 0.154581 0.551832 C\n0.429903 0.154581 0.051832 C\n0.929903 0.845419 0.448168 C\n0.513987 0.693795 0.969006 C\n0.013987 0.306205 0.530994 C\n0.486013 0.306205 0.030994 C\n0.986013 0.693795 0.469006 C\n0.671862 0.869832 0.890331 N\n0.171862 0.130168 0.609669 N\n0.328138 0.130168 0.109669 N\n0.828138 0.869832 0.390331 N\n",
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"elements": [
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"density": 1.3473959252576235,
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"volume_molar": 5.536867849599303,
"formula_full": "Ag4 B40 H104 C24 N4",
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"updated_at": "2021-11-28T01:36:51.159000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:43:16.151276Z",
"structure_string": "Li32 Cr8 P16 O72\n1.0\n6.732530 0.000000 0.000000\n0.000000 14.406460 0.000000\n0.000000 0.000000 14.749338\nLi Cr P O\n32 8 16 72\ndirect\n0.221585 0.997422 0.003841 Li\n0.721585 0.502578 0.003841 Li\n0.754930 0.752759 0.024891 Li\n0.254930 0.747241 0.024891 Li\n0.998846 0.371270 0.123077 Li\n0.498846 0.128730 0.123077 Li\n0.802016 0.980947 0.227796 Li\n0.302016 0.519053 0.227796 Li\n0.802016 0.480947 0.272204 Li\n0.302016 0.019053 0.272204 Li\n0.998846 0.871270 0.376923 Li\n0.498846 0.628730 0.376923 Li\n0.754930 0.252759 0.475109 Li\n0.254930 0.247241 0.475109 Li\n0.221585 0.497422 0.496159 Li\n0.721585 0.002578 0.496159 Li\n0.278415 0.997422 0.503841 Li\n0.778415 0.502578 0.503841 Li\n0.745070 0.752759 0.524891 Li\n0.245070 0.747241 0.524891 Li\n0.501154 0.371270 0.623077 Li\n0.001154 0.128730 0.623077 Li\n0.697984 0.980947 0.727796 Li\n0.197984 0.519053 0.727796 Li\n0.697984 0.480947 0.772204 Li\n0.197984 0.019053 0.772204 Li\n0.501154 0.871270 0.876923 Li\n0.001154 0.628730 0.876923 Li\n0.745070 0.252759 0.975109 Li\n0.245070 0.247241 0.975109 Li\n0.278415 0.497422 0.996159 Li\n0.778415 0.002578 0.996159 Li\n0.247564 0.753611 0.233192 Cr\n0.747564 0.746389 0.233192 Cr\n0.247564 0.253611 0.266808 Cr\n0.747564 0.246389 0.266808 Cr\n0.252436 0.753611 0.733192 Cr\n0.752436 0.746389 0.733192 Cr\n0.252436 0.253611 0.766808 Cr\n0.752436 0.246389 0.766808 Cr\n0.502398 0.895918 0.113001 P\n0.002398 0.604082 0.113001 P\n0.498290 0.361774 0.117561 P\n0.998290 0.138226 0.117561 P\n0.498290 0.861774 0.382439 P\n0.998290 0.638226 0.382439 P\n0.502398 0.395918 0.386999 P\n0.002398 0.104082 0.386999 P\n0.997602 0.895918 0.613001 P\n0.497602 0.604082 0.613001 P\n0.001710 0.361774 0.617561 P\n0.501710 0.138226 0.617561 P\n0.001710 0.861774 0.882439 P\n0.501710 0.638226 0.882439 P\n0.997602 0.395918 0.886999 P\n0.497602 0.104082 0.886999 P\n0.502093 0.911367 0.009979 O\n0.002093 0.588633 0.009979 O\n0.994333 0.213794 0.043715 O\n0.494333 0.286206 0.043715 O\n0.494538 0.462515 0.082774 O\n0.994538 0.037485 0.082774 O\n0.314019 0.834498 0.132229 O\n0.814019 0.665502 0.132229 O\n0.695694 0.839945 0.135278 O\n0.195694 0.660055 0.135278 O\n0.501243 0.986043 0.169879 O\n0.001243 0.513957 0.169879 O\n0.693827 0.351188 0.175634 O\n0.193827 0.148812 0.175634 O\n0.306255 0.354030 0.178160 O\n0.806255 0.145970 0.178160 O\n0.997963 0.794206 0.247184 O\n0.497963 0.705794 0.247184 O\n0.997963 0.294206 0.252816 O\n0.497963 0.205794 0.252816 O\n0.306255 0.854030 0.321840 O\n0.806255 0.645970 0.321840 O\n0.693827 0.851188 0.324366 O\n0.193827 0.648812 0.324366 O\n0.501243 0.486043 0.330121 O\n0.001243 0.013957 0.330121 O\n0.695694 0.339945 0.364722 O\n0.195694 0.160055 0.364722 O\n0.314019 0.334498 0.367771 O\n0.814019 0.165502 0.367771 O\n0.494538 0.962515 0.417226 O\n0.994538 0.537485 0.417226 O\n0.494333 0.786206 0.456285 O\n0.994333 0.713794 0.456285 O\n0.502093 0.411367 0.490021 O\n0.002093 0.088633 0.490021 O\n0.997907 0.911367 0.509979 O\n0.497907 0.588633 0.509979 O\n0.005667 0.286206 0.543715 O\n0.505667 0.213794 0.543715 O\n0.005462 0.462515 0.582774 O\n0.505462 0.037485 0.582774 O\n0.185981 0.834498 0.632229 O\n0.685981 0.665502 0.632229 O\n0.804306 0.839945 0.635278 O\n0.304306 0.660055 0.635278 O\n0.998757 0.986043 0.669879 O\n0.498757 0.513957 0.669879 O\n0.806173 0.351188 0.675634 O\n0.306173 0.148812 0.675634 O\n0.193745 0.354030 0.678160 O\n0.693745 0.145970 0.678160 O\n0.502037 0.794206 0.747184 O\n0.002037 0.705794 0.747184 O\n0.502037 0.294206 0.752816 O\n0.002037 0.205794 0.752816 O\n0.193745 0.854030 0.821840 O\n0.693745 0.645970 0.821840 O\n0.806173 0.851188 0.824366 O\n0.306173 0.648812 0.824366 O\n0.998757 0.486043 0.830121 O\n0.498757 0.013957 0.830121 O\n0.804306 0.339945 0.864722 O\n0.304306 0.160055 0.864722 O\n0.185981 0.334498 0.867771 O\n0.685981 0.165502 0.867771 O\n0.005462 0.962515 0.917226 O\n0.505462 0.537485 0.917226 O\n0.005667 0.786206 0.956285 O\n0.505667 0.713794 0.956285 O\n0.997907 0.411367 0.990021 O\n0.497907 0.088633 0.990021 O\n",
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{
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{
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{
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{
"id": "mp-641353",
"created_at": "2022-09-04T14:40:29.986008Z",
"structure_string": "Li18 Mn36 O72\n1.0\n0.000000 12.392239 12.441644\n4.330658 0.000000 12.441644\n4.330658 12.392239 0.000000\nLi Mn O\n18 36 72\ndirect\n0.835038 0.835038 0.164962 Li\n0.164962 0.164962 0.835038 Li\n0.418685 0.744766 0.748581 Li\n0.831315 0.505234 0.501419 Li\n0.748581 0.087967 0.418685 Li\n0.418730 0.081270 0.418730 Li\n0.168730 0.831270 0.168730 Li\n0.750000 0.750000 0.750000 Li\n0.085038 0.085038 0.414962 Li\n0.831270 0.168730 0.831270 Li\n0.081270 0.418730 0.081270 Li\n0.505234 0.831315 0.162033 Li\n0.162033 0.501419 0.505234 Li\n0.414962 0.414962 0.085038 Li\n0.744766 0.418685 0.087967 Li\n0.087967 0.748581 0.744766 Li\n0.500000 0.500000 0.500000 Li\n0.501419 0.162033 0.831315 Li\n0.792912 0.952362 0.790464 Mn\n0.628474 0.456721 0.789838 Mn\n0.460162 0.125033 0.621526 Mn\n0.954687 0.460438 0.798208 Mn\n0.464263 0.790464 0.952362 Mn\n0.460438 0.954687 0.786666 Mn\n0.125033 0.460162 0.793279 Mn\n0.457088 0.297638 0.459536 Mn\n0.119381 0.461108 0.296571 Mn\n0.456721 0.628474 0.124967 Mn\n0.621526 0.793279 0.460162 Mn\n0.785737 0.459536 0.297638 Mn\n0.952362 0.792912 0.464263 Mn\n0.295313 0.789562 0.451792 Mn\n0.122941 0.296571 0.461108 Mn\n0.790464 0.464263 0.792912 Mn\n0.297638 0.457088 0.785737 Mn\n0.625000 0.125000 0.125000 Mn\n0.798208 0.786666 0.954687 Mn\n0.788892 0.130619 0.127059 Mn\n0.296571 0.122941 0.119381 Mn\n0.461108 0.119381 0.122941 Mn\n0.130619 0.788892 0.953429 Mn\n0.125000 0.125000 0.625000 Mn\n0.953429 0.127059 0.130619 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.127059 0.953429 0.788892 Mn\n0.451792 0.463334 0.295313 Mn\n0.463334 0.451792 0.789562 Mn\n0.793279 0.621526 0.125033 Mn\n0.459536 0.785737 0.457088 Mn\n0.786666 0.798208 0.460438 Mn\n0.789838 0.124967 0.628474 Mn\n0.124967 0.789838 0.456721 Mn\n0.789562 0.295313 0.463334 Mn\n0.058582 0.367509 0.363252 O\n0.232256 0.175454 0.020989 O\n0.856375 0.543019 0.216203 O\n0.388124 0.033330 0.704655 O\n0.379115 0.859426 0.381619 O\n0.556488 0.692093 0.516923 O\n0.861876 0.216670 0.545345 O\n0.870161 0.868381 0.390574 O\n0.865597 0.033797 0.706981 O\n0.012583 0.224963 0.077204 O\n0.210656 0.363252 0.367509 O\n0.736664 0.690935 0.024979 O\n0.020989 0.571300 0.232256 O\n0.702578 0.225021 0.559065 O\n0.859426 0.379115 0.379839 O\n0.693512 0.557907 0.733077 O\n0.039344 0.886748 0.882491 O\n0.571300 0.020989 0.175454 O\n0.678700 0.229011 0.074546 O\n0.390574 0.870885 0.870161 O\n0.557907 0.693512 0.015504 O\n0.719100 0.872020 0.877777 O\n0.872020 0.719100 0.531103 O\n0.175454 0.232256 0.571300 O\n0.868381 0.870161 0.870885 O\n0.237417 0.025037 0.172796 O\n0.033797 0.865597 0.393625 O\n0.886748 0.039344 0.191418 O\n0.690935 0.736664 0.547422 O\n0.074546 0.017744 0.678700 O\n0.384403 0.216203 0.543019 O\n0.077204 0.685250 0.012583 O\n0.216670 0.861876 0.376109 O\n0.033330 0.388124 0.873891 O\n0.234496 0.516923 0.692093 O\n0.025037 0.237417 0.564750 O\n0.224963 0.012583 0.685250 O\n0.530900 0.377980 0.372223 O\n0.870885 0.390574 0.868381 O\n0.377980 0.530900 0.718897 O\n0.559065 0.513336 0.702578 O\n0.393625 0.706981 0.033797 O\n0.531103 0.877777 0.872020 O\n0.172796 0.564750 0.237417 O\n0.692093 0.556488 0.234496 O\n0.372223 0.718897 0.530900 O\n0.685250 0.077204 0.224963 O\n0.704655 0.873891 0.388124 O\n0.516923 0.234496 0.556488 O\n0.024979 0.547422 0.736664 O\n0.216203 0.384403 0.856375 O\n0.543019 0.856375 0.384403 O\n0.513336 0.559065 0.225021 O\n0.873891 0.704655 0.033330 O\n0.381619 0.379839 0.379115 O\n0.706981 0.393625 0.865597 O\n0.564750 0.172796 0.025037 O\n0.882491 0.191418 0.039344 O\n0.015504 0.733077 0.557907 O\n0.379839 0.381619 0.859426 O\n0.547422 0.024979 0.690935 O\n0.718897 0.372223 0.377980 O\n0.733077 0.015504 0.693512 O\n0.363252 0.210656 0.058582 O\n0.191418 0.882491 0.886748 O\n0.877777 0.531103 0.719100 O\n0.225021 0.702578 0.513336 O\n0.367509 0.058582 0.210656 O\n0.229011 0.678700 0.017744 O\n0.545345 0.376109 0.861876 O\n0.376109 0.545345 0.216670 O\n0.017744 0.074546 0.229011 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.047099471078674,
"density_atomic": 0.094353737990458,
"volume": 1335.4001938189497,
"volume_molar": 6.382514236594442,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -909.03538896,
"energy_per_atom": -7.214566579047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -799.52338896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9098593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.860000Z",
"spacegroup": 70
},
{
"id": "mp-1211234",
"created_at": "2022-09-04T14:47:30.744336Z",
"structure_string": "Rb8 Cd12 H40 S16 O84\n1.0\n0.000000 -10.021813 0.000000\n-19.769943 0.000000 3.982118\n-0.002099 0.000000 -10.121580\nRb Cd H S O\n8 12 40 16 84\ndirect\n0.509749 0.254813 0.764890 Rb\n0.490251 0.745187 0.235110 Rb\n0.009749 0.745187 0.735110 Rb\n0.990251 0.254813 0.264890 Rb\n0.335930 0.874741 0.633489 Rb\n0.664070 0.125259 0.366511 Rb\n0.835930 0.125259 0.866511 Rb\n0.164070 0.874741 0.133489 Rb\n0.721312 0.937719 0.559451 Cd\n0.278688 0.062281 0.440549 Cd\n0.221312 0.062281 0.940549 Cd\n0.778688 0.937719 0.059451 Cd\n0.862714 0.342841 0.941353 Cd\n0.137286 0.657159 0.058647 Cd\n0.362714 0.657159 0.558647 Cd\n0.637286 0.342841 0.441353 Cd\n0.653847 0.675889 0.832408 Cd\n0.346153 0.324111 0.167592 Cd\n0.153847 0.324111 0.667592 Cd\n0.846153 0.675889 0.332408 Cd\n0.886562 0.608405 0.565356 H\n0.113438 0.391595 0.434644 H\n0.386562 0.391595 0.934644 H\n0.613438 0.608405 0.065356 H\n0.410190 0.952464 0.968518 H\n0.589810 0.047536 0.031482 H\n0.910190 0.047536 0.531482 H\n0.089810 0.952464 0.468518 H\n0.678201 0.417955 0.821820 H\n0.321799 0.582045 0.178180 H\n0.178201 0.582045 0.678180 H\n0.821799 0.417955 0.321820 H\n0.150284 0.985498 0.608743 H\n0.849716 0.014502 0.391257 H\n0.650284 0.014502 0.891257 H\n0.349716 0.985498 0.108744 H\n0.493574 0.586606 0.964318 H\n0.506426 0.413394 0.035682 H\n0.993574 0.413394 0.535682 H\n0.006426 0.586606 0.464318 H\n0.993090 0.435902 0.795268 H\n0.006910 0.564098 0.204732 H\n0.493090 0.564098 0.704732 H\n0.506910 0.435902 0.295268 H\n0.562465 0.847709 0.947574 H\n0.437535 0.152291 0.052426 H\n0.062465 0.152291 0.552426 H\n0.937535 0.847709 0.447574 H\n0.587114 0.582659 0.586181 H\n0.412886 0.417341 0.413819 H\n0.087114 0.417341 0.913819 H\n0.912886 0.582659 0.086181 H\n0.749677 0.473253 0.929914 H\n0.250323 0.526747 0.070086 H\n0.249677 0.526747 0.570086 H\n0.750323 0.473253 0.429914 H\n0.628380 0.870919 0.825163 H\n0.371620 0.129081 0.174837 H\n0.128380 0.129081 0.674837 H\n0.871620 0.870919 0.325163 H\n0.921304 0.564085 0.819742 S\n0.078696 0.435915 0.180258 S\n0.421304 0.435915 0.680258 S\n0.578696 0.564085 0.319742 S\n0.339536 0.747397 0.889346 S\n0.660464 0.252603 0.110654 S\n0.839536 0.252603 0.610654 S\n0.160464 0.747397 0.389346 S\n0.644433 0.768990 0.572503 S\n0.355567 0.231010 0.427497 S\n0.144433 0.231010 0.927497 S\n0.855567 0.768990 0.072503 S\n0.974303 0.938086 0.786577 S\n0.025697 0.061914 0.213423 S\n0.474303 0.061914 0.713423 S\n0.525697 0.938086 0.286577 S\n0.500585 0.749814 0.553161 O\n0.499415 0.250186 0.446839 O\n0.000585 0.250186 0.946839 O\n0.999415 0.749814 0.053161 O\n0.839247 0.609208 0.749650 O\n0.160753 0.390792 0.250350 O\n0.339247 0.390792 0.750350 O\n0.660753 0.609208 0.249650 O\n0.842348 0.966604 0.753220 O\n0.157652 0.033396 0.246780 O\n0.342348 0.033396 0.746780 O\n0.657652 0.966604 0.253220 O\n0.707324 0.427985 0.916464 O\n0.292676 0.572015 0.083536 O\n0.207324 0.572015 0.583536 O\n0.792676 0.427985 0.416464 O\n0.553463 0.401519 0.643059 O\n0.446537 0.598481 0.356941 O\n0.053463 0.598481 0.856941 O\n0.946537 0.401519 0.143059 O\n0.715603 0.725256 0.651410 O\n0.284397 0.274744 0.348590 O\n0.215603 0.274744 0.848590 O\n0.784397 0.725256 0.151410 O\n0.530613 0.603136 0.667141 O\n0.469387 0.396864 0.332859 O\n0.030613 0.396864 0.832859 O\n0.969387 0.603136 0.167141 O\n0.561672 0.621409 0.991448 O\n0.438328 0.378591 0.008552 O\n0.061672 0.378591 0.508552 O\n0.938328 0.621409 0.491448 O\n0.277733 0.810455 0.867557 O\n0.722267 0.189545 0.132443 O\n0.777733 0.189545 0.632443 O\n0.222267 0.810455 0.367557 O\n0.650281 0.841685 0.644383 O\n0.349719 0.158315 0.355617 O\n0.150281 0.158315 0.855617 O\n0.849719 0.841685 0.144383 O\n0.799102 0.311156 0.718412 O\n0.200898 0.688844 0.281588 O\n0.299102 0.688844 0.781588 O\n0.700898 0.311156 0.218412 O\n0.295150 0.731686 0.022140 O\n0.704850 0.268314 0.977860 O\n0.795150 0.268314 0.477860 O\n0.204850 0.731686 0.522140 O\n0.790451 0.762342 0.938083 O\n0.209549 0.237658 0.061917 O\n0.290451 0.237658 0.561917 O\n0.709549 0.762342 0.438083 O\n0.487560 0.878030 0.186529 O\n0.512440 0.121970 0.813471 O\n0.987560 0.121970 0.313471 O\n0.012440 0.878030 0.686529 O\n0.849200 0.553367 0.943651 O\n0.150800 0.446633 0.056349 O\n0.349200 0.446633 0.556349 O\n0.650800 0.553367 0.443651 O\n0.488672 0.755271 0.894731 O\n0.511328 0.244729 0.105269 O\n0.988672 0.244729 0.605269 O\n0.011328 0.755271 0.394731 O\n0.599748 0.888106 0.919514 O\n0.400252 0.111894 0.080486 O\n0.099748 0.111894 0.580486 O\n0.900252 0.888106 0.419514 O\n0.173459 0.970035 0.512478 O\n0.826541 0.029965 0.487522 O\n0.673459 0.029965 0.987522 O\n0.326541 0.970035 0.012478 O\n0.943725 0.498657 0.727280 O\n0.056275 0.501343 0.272720 O\n0.443725 0.501343 0.772720 O\n0.556275 0.498657 0.227280 O\n0.962280 0.920673 0.923856 O\n0.037720 0.079327 0.076144 O\n0.462280 0.079327 0.576144 O\n0.537720 0.920673 0.423856 O\n0.422705 0.992668 0.287941 O\n0.577295 0.007332 0.712059 O\n0.922705 0.007332 0.212059 O\n0.077295 0.992668 0.787941 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Rb",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-Rb-S",
"density": 3.2540292313587247,
"density_atomic": 0.07978143032595933,
"volume": 2005.4792117200125,
"volume_molar": 7.5482988151448485,
"formula_full": "Rb8 Cd12 H40 S16 O84",
"formula_reduced": "Rb2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -908.88993068,
"energy_per_atom": -5.68056206675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.18193068,
"band_gap": 3.5367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.193000Z",
"spacegroup": 14
}
]
}