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{
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{
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{
"id": "mp-1182716",
"created_at": "2022-09-04T14:43:07.509601Z",
"structure_string": "Eu12 O16\n1.0\n3.491793 0.000000 0.000000\n0.000000 10.134375 0.000000\n0.000000 0.000000 12.281563\nEu O\n12 16\ndirect\n0.250000 0.424268 0.612401 Eu\n0.250000 0.924268 0.887599 Eu\n0.750000 0.575732 0.387599 Eu\n0.750000 0.075732 0.112401 Eu\n0.250000 0.417788 0.112653 Eu\n0.250000 0.917788 0.387347 Eu\n0.750000 0.582212 0.887347 Eu\n0.750000 0.082212 0.612653 Eu\n0.250000 0.257111 0.351131 Eu\n0.250000 0.757111 0.148869 Eu\n0.750000 0.742889 0.648869 Eu\n0.750000 0.242889 0.851131 Eu\n0.250000 0.221910 0.699011 O\n0.250000 0.721910 0.800989 O\n0.750000 0.778090 0.300989 O\n0.750000 0.278090 0.199011 O\n0.250000 0.139180 0.976749 O\n0.250000 0.639180 0.523251 O\n0.750000 0.860820 0.023251 O\n0.750000 0.360820 0.476749 O\n0.250000 0.992266 0.208142 O\n0.250000 0.492266 0.291858 O\n0.750000 0.007734 0.791858 O\n0.750000 0.507734 0.708142 O\n0.250000 0.421058 0.915641 O\n0.250000 0.921058 0.584359 O\n0.750000 0.578942 0.084359 O\n0.750000 0.078942 0.415641 O\n",
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"formula_full": "Eu12 O16",
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},
{
"id": "mp-1205623",
"created_at": "2022-09-04T14:43:07.521698Z",
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"volume": 188.231689064942,
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"formula_full": "Ba2 La1 Pa1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1245795",
"created_at": "2022-09-04T14:43:07.526815Z",
"structure_string": "Cs2 C2 N2\n1.0\n10.301474 0.054286 0.039763\n-2.220313 4.456060 0.049109\n-4.440626 5.847086 4.282774\nCs C N\n2 2 2\ndirect\n0.458470 0.086584 0.923755 Cs\n0.958470 0.913416 0.010338 Cs\n0.668731 0.120470 0.378188 C\n0.168731 0.879530 0.498656 C\n0.769799 0.825905 0.605579 N\n0.269799 0.174095 0.431484 N\n",
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{
"id": "mp-762600",
"created_at": "2022-09-04T14:43:07.533566Z",
"structure_string": "Li6 Fe7 O15\n1.0\n1.973426 7.681899 0.000000\n-1.973426 7.681899 0.000000\n0.000000 1.854374 8.788508\nLi Fe O\n6 7 15\ndirect\n0.393636 0.393636 0.868173 Li\n0.000961 0.000961 0.000446 Li\n0.998832 0.998832 0.660477 Li\n0.195786 0.195786 0.601393 Li\n0.796064 0.796064 0.402792 Li\n0.193061 0.193061 0.266639 Li\n0.790776 0.790776 0.741281 Fe\n0.593542 0.593542 0.802193 Fe\n0.403590 0.403590 0.525847 Fe\n0.599435 0.599435 0.460395 Fe\n0.400847 0.400847 0.204885 Fe\n0.596285 0.596285 0.135581 Fe\n0.792131 0.792131 0.062925 Fe\n0.878188 0.878188 0.871061 O\n0.693765 0.693765 0.935500 O\n0.086304 0.086304 0.798383 O\n0.304500 0.304500 0.712945 O\n0.889012 0.889012 0.553198 O\n0.692223 0.692223 0.617809 O\n0.505372 0.505372 0.647312 O\n0.315945 0.315945 0.394068 O\n0.106873 0.106873 0.466945 O\n0.497438 0.497438 0.327253 O\n0.690357 0.690357 0.258920 O\n0.888734 0.888734 0.183455 O\n0.305779 0.305779 0.084982 O\n0.096785 0.096785 0.135259 O\n0.503303 0.503303 0.008126 O\n",
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"formula_full": "Li6 Fe7 O15",
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"spacegroup": 8
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{
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"created_at": "2022-09-04T14:43:08.494448Z",
"structure_string": "Nd1 Al8 Cr4\n1.0\n0.000000 0.000000 5.060121\n-4.500365 4.500365 2.530061\n-4.500365 -4.500365 2.530061\nNd Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.340778 0.659222 Al\n0.000000 0.659222 0.340778 Al\n0.659222 0.340778 0.340778 Al\n0.340778 0.659222 0.659222 Al\n0.500000 0.773879 0.226121 Al\n0.500000 0.226121 0.773879 Al\n0.726121 0.773879 0.773879 Al\n0.273879 0.226121 0.226121 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n",
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{
"id": "mp-557171",
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"structure_string": "Na4 Cu2 P8 O24\n1.0\n6.751346 4.756535 0.000000\n-6.751346 4.756535 0.000000\n0.000000 0.713907 7.877736\nNa Cu P O\n4 2 8 24\ndirect\n0.183537 0.470530 0.694032 Na\n0.816463 0.529470 0.305968 Na\n0.470530 0.183537 0.194032 Na\n0.529470 0.816463 0.805968 Na\n0.137400 0.862600 0.250000 Cu\n0.862600 0.137400 0.750000 Cu\n0.212239 0.064127 0.823498 P\n0.935873 0.787761 0.676502 P\n0.064127 0.212239 0.323498 P\n0.239732 0.551137 0.124728 P\n0.551137 0.239732 0.624728 P\n0.448863 0.760268 0.375272 P\n0.787761 0.935873 0.176502 P\n0.760268 0.448863 0.875272 P\n0.914591 0.839853 0.160158 O\n0.121507 0.878493 0.750000 O\n0.306129 0.040348 0.973224 O\n0.395866 0.604134 0.250000 O\n0.896552 0.374335 0.815033 O\n0.959652 0.693871 0.526775 O\n0.839853 0.914591 0.660158 O\n0.160147 0.085409 0.339842 O\n0.345705 0.165030 0.663456 O\n0.625665 0.103448 0.684967 O\n0.586368 0.311183 0.444640 O\n0.103448 0.625665 0.184967 O\n0.688817 0.413632 0.055360 O\n0.311183 0.586368 0.944640 O\n0.878493 0.121507 0.250000 O\n0.165030 0.345705 0.163456 O\n0.654295 0.834970 0.336544 O\n0.693871 0.959652 0.026775 O\n0.374335 0.896552 0.315033 O\n0.834970 0.654295 0.836544 O\n0.413632 0.688817 0.555360 O\n0.085409 0.160147 0.839842 O\n0.604134 0.395866 0.750000 O\n0.040348 0.306129 0.473225 O\n",
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{
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"structure_string": "Mo4 P6 O24\n1.0\n8.760572 0.000000 0.000000\n4.378591 7.607309 0.000000\n4.375120 2.510067 7.502534\nMo P O\n4 6 24\ndirect\n0.642089 0.644884 0.068148 Mo\n0.145691 0.142899 0.571107 Mo\n0.860249 0.854406 0.428383 Mo\n0.354230 0.354177 0.932047 Mo\n0.253150 0.964772 0.248220 P\n0.031214 0.462287 0.750989 P\n0.964085 0.532270 0.249596 P\n0.754993 0.032141 0.748905 P\n0.465182 0.752150 0.750166 P\n0.535305 0.250520 0.250060 P\n0.578341 0.199485 0.781094 O\n0.498651 0.270559 0.091330 O\n0.716452 0.093821 0.266539 O\n0.554119 0.436663 0.212126 O\n0.479560 0.742720 0.918557 O\n0.286990 0.926913 0.716787 O\n0.443656 0.581836 0.771029 O\n0.737804 0.853513 0.912506 O\n0.225647 0.995787 0.415037 O\n0.852793 0.495132 0.912757 O\n0.627853 0.792213 0.584443 O\n0.920508 0.066829 0.729930 O\n0.198321 0.439659 0.784288 O\n0.059211 0.283102 0.732093 O\n0.785943 0.006908 0.579101 O\n0.012138 0.622053 0.580858 O\n0.003286 0.360947 0.417314 O\n0.257849 0.136010 0.084750 O\n0.917024 0.711637 0.277423 O\n0.794592 0.542658 0.228418 O\n0.096709 0.909268 0.281042 O\n0.367893 0.228959 0.422924 O\n0.137111 0.511863 0.085193 O\n0.441363 0.800953 0.216840 O\n",
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{
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"structure_string": "Li2 Ni4 S8\n1.0\n0.000000 4.836930 4.836930\n4.836930 0.000000 4.836930\n4.836930 4.836930 0.000000\nLi Ni S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.919132 0.360289 0.360289 S\n0.360289 0.360289 0.919132 S\n0.360289 0.360289 0.360289 S\n0.330868 0.889711 0.889711 S\n0.889711 0.330868 0.889711 S\n0.889711 0.889711 0.330868 S\n0.360289 0.919132 0.360289 S\n0.889711 0.889711 0.889711 S\n",
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"spacegroup": 227
},
{
"id": "mp-775264",
"created_at": "2022-09-04T14:43:07.548336Z",
"structure_string": "Li8 Ti4 Co6 O20\n1.0\n6.557182 0.000000 0.000000\n-3.219440 7.000438 0.000000\n-0.215676 -0.742062 7.729566\nLi Ti Co O\n8 4 6 20\ndirect\n0.091943 0.405295 0.594359 Li\n0.191731 0.803760 0.700881 Li\n0.742585 0.493286 0.754063 Li\n0.257415 0.506714 0.245937 Li\n0.808269 0.196240 0.299119 Li\n0.908057 0.594705 0.405641 Li\n0.580715 0.397321 0.087637 Li\n0.419285 0.602679 0.912363 Li\n0.454605 0.301402 0.466932 Ti\n0.545395 0.698598 0.533068 Ti\n0.972985 0.306595 0.944584 Ti\n0.027015 0.693405 0.055416 Ti\n0.646000 0.099239 0.653196 Co\n0.354000 0.900761 0.346804 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.147056 0.097491 0.151782 Co\n0.852944 0.902509 0.848218 Co\n0.658150 0.955181 0.439421 O\n0.247611 0.667185 0.469688 O\n0.752389 0.332815 0.530312 O\n0.863891 0.763419 0.630749 O\n0.341850 0.044819 0.560579 O\n0.428073 0.462294 0.651669 O\n0.353271 0.766180 0.127460 O\n0.054873 0.860107 0.273385 O\n0.945127 0.139893 0.726615 O\n0.923282 0.453678 0.154823 O\n0.571927 0.537706 0.348331 O\n0.552547 0.861649 0.764348 O\n0.447453 0.138351 0.235652 O\n0.136109 0.236581 0.369251 O\n0.076718 0.546322 0.845177 O\n0.150883 0.943488 0.940765 O\n0.646729 0.233820 0.872540 O\n0.747597 0.667011 0.961905 O\n0.252403 0.332989 0.038095 O\n0.849117 0.056512 0.059235 O\n",
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],
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"formula_full": "Li8 Ti4 Co6 O20",
"formula_reduced": "Li4Ti2Co3O10",
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"updated_at": "2021-11-28T01:35:58.777000Z",
"spacegroup": 2
},
{
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"structure_string": "V10 Zn2 O14\n1.0\n1.479841 -5.111442 0.000000\n1.479841 5.111442 0.000000\n0.000000 0.000000 18.487651\nV Zn O\n10 2 14\ndirect\n0.726995 0.273005 0.577529 V\n0.536974 0.463026 0.155553 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.463026 0.536974 0.844447 V\n0.273005 0.726995 0.422471 V\n0.273005 0.726995 0.077529 V\n0.726995 0.273005 0.922471 V\n0.463026 0.536974 0.655553 V\n0.536974 0.463026 0.344447 V\n0.208665 0.791335 0.750000 Zn\n0.791335 0.208665 0.250000 Zn\n0.362142 0.637858 0.964215 O\n0.637858 0.362142 0.035785 O\n0.637858 0.362142 0.464215 O\n0.362142 0.637858 0.535785 O\n0.827481 0.172519 0.824998 O\n0.172519 0.827481 0.175002 O\n0.172519 0.827481 0.324998 O\n0.827481 0.172519 0.675002 O\n0.083215 0.916785 0.894602 O\n0.916785 0.083215 0.105398 O\n0.916785 0.083215 0.394602 O\n0.083215 0.916785 0.605398 O\n0.570993 0.429007 0.750000 O\n0.429007 0.570993 0.250000 O\n",
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"elements": [
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"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 5.13104116786705,
"density_atomic": 0.09296150056271725,
"volume": 279.6856746353711,
"volume_molar": 6.47810192772987,
"formula_full": "V10 Zn2 O14",
"formula_reduced": "V5ZnO7",
"formula_anonymous": "AB5C7",
"energy": -200.67547141,
"energy_per_atom": -7.7182873619230765,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:59.931000Z",
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}
]
}