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{
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{
"id": "mp-1239201",
"created_at": "2022-09-04T14:39:32.375863Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.507046 -0.031311 0.535070\n-0.093856 7.557896 1.129254\n-0.078226 -0.067681 12.341198\nTa Cr Ag S\n2 6 4 16\ndirect\n0.855866 0.294805 0.304117 Ta\n0.636916 0.449626 0.697387 Ta\n0.148633 0.704524 0.705330 Cr\n0.246136 0.884656 0.999600 Cr\n0.753856 0.108090 0.000379 Cr\n0.358657 0.555848 0.294294 Cr\n0.363071 0.046550 0.293726 Cr\n0.620093 0.945021 0.705504 Cr\n0.137265 0.198046 0.704093 Ag\n0.877931 0.800382 0.296912 Ag\n0.250705 0.377357 0.000163 Ag\n0.747912 0.631377 0.000167 Ag\n0.116160 0.676186 0.884347 S\n0.874717 0.325359 0.118009 S\n0.085032 0.133742 0.906940 S\n0.915155 0.867324 0.093416 S\n0.226675 0.783266 0.367032 S\n0.784135 0.215439 0.626382 S\n0.190946 0.284582 0.363597 S\n0.820275 0.718303 0.639372 S\n0.319351 0.946584 0.631521 S\n0.675257 0.042830 0.375070 S\n0.318258 0.484496 0.627520 S\n0.674583 0.522151 0.370005 S\n0.418815 0.075627 0.107459 S\n0.581286 0.922927 0.891205 S\n0.379687 0.617952 0.112359 S\n0.622627 0.386950 0.884094 S\n",
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"formula_full": "Ta2 Cr6 Ag4 S16",
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{
"id": "mp-889216",
"created_at": "2022-09-04T14:39:32.562890Z",
"structure_string": "Mn6 O10 F2\n1.0\n-4.546964 0.000000 0.000000\n-0.010454 -5.453336 0.000000\n-0.005943 -0.470238 7.521835\nMn O F\n6 10 2\ndirect\n0.502042 0.999461 0.510787 Mn\n0.525855 0.337850 0.157998 Mn\n0.495314 0.662974 0.833210 Mn\n0.992242 0.330941 0.676241 Mn\n0.989996 0.678699 0.336332 Mn\n0.988232 0.989960 0.986952 Mn\n0.806201 0.566227 0.629428 O\n0.810154 0.225307 0.963112 O\n0.805824 0.902251 0.294976 O\n0.690116 0.893042 0.799030 O\n0.695157 0.233052 0.461164 O\n0.699243 0.568198 0.128462 O\n0.308388 0.433045 0.871445 O\n0.307133 0.768505 0.538444 O\n0.197134 0.769443 0.042188 O\n0.190883 0.100767 0.705067 O\n0.300584 0.104352 0.198424 F\n0.195500 0.435927 0.366736 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.697448328862082,
"density_atomic": 0.09650835874557159,
"volume": 186.51234187345406,
"volume_molar": 6.240019867995458,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -118.65302506,
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"updated_at": "2021-11-28T01:34:25.972000Z",
"spacegroup": 1
},
{
"id": "mp-1235659",
"created_at": "2022-09-04T14:39:32.504853Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n5.029375 -0.446186 0.025880\n-0.443356 5.046657 -0.030491\n0.052649 -0.066053 11.639772\nLi Fe O F\n1 8 14 2\ndirect\n0.700905 0.293775 0.255063 Li\n0.009308 0.988317 0.000970 Fe\n0.023458 0.971450 0.250179 Fe\n0.025651 0.020436 0.500981 Fe\n0.000763 0.986571 0.747966 Fe\n0.436413 0.563210 0.120413 Fe\n0.569191 0.405229 0.630571 Fe\n0.433395 0.563376 0.869455 Fe\n0.417182 0.569498 0.380110 Fe\n0.187928 0.810617 0.128974 O\n0.169147 0.853787 0.614635 O\n0.176528 0.819420 0.874483 O\n0.184987 0.820912 0.375060 O\n0.289335 0.331417 0.996320 O\n0.320868 0.315697 0.247978 O\n0.328909 0.319154 0.501084 O\n0.304139 0.307401 0.753183 O\n0.667365 0.706432 0.996378 O\n0.682262 0.673892 0.250800 O\n0.688154 0.679496 0.749564 O\n0.859583 0.133689 0.136667 O\n0.863344 0.140309 0.371747 O\n0.824793 0.170466 0.621741 O\n0.705004 0.685197 0.500253 F\n0.825830 0.161927 0.875425 F\n",
"nsites": 25,
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"elements": [
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"density": 4.054455070243154,
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"formula_full": "Li1 Fe8 O14 F2",
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"updated_at": "2021-11-28T01:34:25.666000Z",
"spacegroup": 1
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{
"id": "mp-698263",
"created_at": "2022-09-04T14:39:32.647106Z",
"structure_string": "K1 Y1 H4 C4 O9\n1.0\n6.250213 0.000000 0.000000\n-0.922865 6.612041 0.000000\n-2.956907 -2.713047 6.173157\nK Y H C O\n1 1 4 4 9\ndirect\n0.150057 0.663945 0.393301 K\n0.997343 0.002547 0.998292 Y\n0.560813 0.385429 0.211800 H\n0.912883 0.410563 0.716201 H\n0.345508 0.192019 0.694740 H\n0.630534 0.812471 0.371538 H\n0.590667 0.225844 0.139996 C\n0.035294 0.474431 0.892830 C\n0.317274 0.236674 0.555450 C\n0.732456 0.860841 0.549261 C\n0.413707 0.053580 0.058141 O\n0.799093 0.236127 0.148262 O\n0.104617 0.334947 0.968980 O\n0.094563 0.678471 0.006415 O\n0.191036 0.080750 0.367121 O\n0.408815 0.433651 0.589154 O\n0.634447 0.941292 0.664958 O\n0.943381 0.833972 0.630352 O\n0.670711 0.752847 0.992407 O\n",
"nsites": 19,
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"elements": [
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"Y",
"H",
"C",
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],
"chemical_system": "C-H-K-O-Y",
"density": 2.109379321561537,
"density_atomic": 0.07447592790232199,
"volume": 255.1159889530913,
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"formula_full": "K1 Y1 H4 C4 O9",
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"updated_at": "2021-11-28T01:34:27.173000Z",
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{
"id": "mp-775435",
"created_at": "2022-09-04T14:39:32.613246Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.634798 0.000000 0.000000\n-0.814585 8.636729 0.000000\n-3.464444 -3.738789 11.571934\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.996270 0.003139 0.125151 Li\n0.995663 0.002865 0.625481 Li\n0.711085 0.288514 0.373150 Li\n0.499668 0.498521 0.249074 Li\n0.715062 0.291382 0.877866 Li\n0.499160 0.499853 0.499298 Li\n0.287502 0.710870 0.124137 Li\n0.500542 0.501498 0.750929 Li\n0.501121 0.500366 0.001086 Li\n0.288246 0.710411 0.624159 Li\n0.004955 0.996983 0.372134 Li\n0.005064 0.998214 0.876042 Li\n0.940549 0.629470 0.183705 Mn\n0.374823 0.056289 0.065145 Mn\n0.057860 0.371016 0.314971 Mn\n0.057160 0.375451 0.816508 Mn\n0.942105 0.623557 0.680118 V\n0.621047 0.942948 0.429507 V\n0.623568 0.942874 0.931727 V\n0.380146 0.054928 0.569098 V\n0.714380 0.287277 0.124795 P\n0.859699 0.665758 0.430777 P\n0.665527 0.865467 0.182882 P\n0.714344 0.287399 0.624970 P\n0.859333 0.664311 0.932631 P\n0.662285 0.862484 0.681881 P\n0.339378 0.133592 0.316294 P\n0.135888 0.335322 0.067213 P\n0.283196 0.710363 0.374237 P\n0.338226 0.133134 0.818197 P\n0.139131 0.339185 0.568070 P\n0.286368 0.713591 0.875264 P\n0.984514 0.662201 0.048004 O\n0.946068 0.613593 0.335505 O\n0.743036 0.174173 0.016559 O\n0.986773 0.661000 0.543855 O\n0.827334 0.264016 0.237457 O\n0.850848 0.855260 0.203066 O\n0.737085 0.461909 0.114487 O\n0.840336 0.849046 0.449994 O\n0.946337 0.614382 0.838171 O\n0.741515 0.173737 0.516737 O\n0.827952 0.264451 0.737318 O\n0.845245 0.843659 0.695600 O\n0.701014 0.546495 0.397399 O\n0.609974 0.948388 0.086520 O\n0.657404 0.989680 0.295509 O\n0.538421 0.259303 0.134800 O\n0.735859 0.462323 0.615232 O\n0.549202 0.704903 0.149281 O\n0.840490 0.847538 0.950695 O\n0.700543 0.544629 0.897520 O\n0.601715 0.950974 0.587541 O\n0.453823 0.295452 0.351941 O\n0.662936 0.987068 0.796258 O\n0.538267 0.260934 0.634281 O\n0.460305 0.735754 0.367015 O\n0.340415 0.012571 0.200310 O\n0.544051 0.703511 0.647560 O\n0.402999 0.046546 0.411480 O\n0.297446 0.451106 0.101654 O\n0.146708 0.151392 0.048903 O\n0.452124 0.294778 0.852320 O\n0.258456 0.536285 0.385730 O\n0.462372 0.735653 0.865760 O\n0.343466 0.010310 0.704633 O\n0.404494 0.046958 0.914349 O\n0.299085 0.456709 0.603485 O\n0.155810 0.143723 0.303348 O\n0.173357 0.735217 0.261930 O\n0.257122 0.826677 0.482511 O\n0.051089 0.391634 0.163515 O\n0.157680 0.157520 0.556067 O\n0.259491 0.538577 0.885709 O\n0.154425 0.142688 0.803709 O\n0.173928 0.742211 0.766283 O\n0.014956 0.338207 0.451876 O\n0.263602 0.827240 0.986852 O\n0.048754 0.400806 0.662246 O\n0.011820 0.341784 0.952535 O\n",
"nsites": 80,
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"elements": [
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"V",
"P",
"O"
],
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"density": 3.168068618384911,
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"volume": 862.9932978992471,
"volume_molar": 6.496333893607348,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"spacegroup": 1
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{
"id": "mp-759703",
"created_at": "2022-09-04T14:39:32.627157Z",
"structure_string": "Li12 Ni11 O28\n1.0\n5.830230 0.000000 0.000000\n1.736075 6.173273 0.000000\n1.402110 0.963118 12.801064\nLi Ni O\n12 11 28\ndirect\n0.360397 0.648934 0.928576 Li\n0.210154 0.291581 0.856994 Li\n0.567399 0.928398 0.792854 Li\n0.936637 0.561380 0.717907 Li\n0.788372 0.214773 0.643353 Li\n0.646480 0.864395 0.572268 Li\n0.999396 0.489391 0.500049 Li\n0.360129 0.152999 0.425688 Li\n0.578548 0.435749 0.285920 Li\n0.429910 0.076985 0.214599 Li\n0.785742 0.701427 0.146639 Li\n0.144548 0.365561 0.066716 Li\n0.995969 0.994082 0.999305 Ni\n0.709835 0.289821 0.857631 Ni\n0.068640 0.929987 0.784728 Ni\n0.431109 0.567996 0.714449 Ni\n0.145075 0.860737 0.571785 Ni\n0.505417 0.497680 0.501213 Ni\n0.856847 0.143790 0.426862 Ni\n0.216058 0.780490 0.357072 Ni\n0.925268 0.074141 0.214632 Ni\n0.284212 0.711325 0.142919 Ni\n0.638122 0.358377 0.070011 Ni\n0.902096 0.297302 0.966424 O\n0.459275 0.328799 0.964078 O\n0.812266 0.983441 0.887514 O\n0.239295 0.964331 0.891507 O\n0.630329 0.584374 0.812414 O\n0.165842 0.623871 0.809494 O\n0.974909 0.234192 0.760847 O\n0.510487 0.273744 0.759087 O\n0.891412 0.892626 0.675270 O\n0.335281 0.873445 0.681499 O\n0.685401 0.536646 0.606679 O\n0.240512 0.557607 0.605306 O\n0.593090 0.195304 0.521720 O\n0.961486 0.836301 0.466853 O\n0.061413 0.153731 0.526264 O\n0.403334 0.804208 0.467625 O\n0.770105 0.440090 0.406584 O\n0.301973 0.488187 0.401811 O\n0.677658 0.114115 0.319517 O\n0.119933 0.083628 0.321739 O\n0.455938 0.751743 0.249114 O\n0.027316 0.769414 0.249221 O\n0.844355 0.366809 0.169635 O\n0.373663 0.409869 0.164995 O\n0.740562 0.049704 0.108907 O\n0.180244 0.016895 0.107953 O\n0.553026 0.655044 0.050261 O\n0.082248 0.701320 0.043035 O\n",
"nsites": 51,
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"volume": 460.7307935316471,
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"formula_full": "Li12 Ni11 O28",
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"energy": -292.61475914,
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"spacegroup": 1
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{
"id": "mp-1174591",
"created_at": "2022-09-04T14:39:32.838085Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.082728 0.000000 0.000000\n0.902689 6.575634 0.000000\n1.802777 0.342425 7.522038\nLi Mn Co O\n8 2 4 14\ndirect\n0.781123 0.431371 0.925411 Li\n0.924290 0.136949 0.648481 Li\n0.638814 0.717752 0.206236 Li\n0.505645 0.997328 0.510688 Li\n0.357698 0.280505 0.785231 Li\n0.225296 0.583418 0.067218 Li\n0.067261 0.852278 0.356820 Li\n0.572505 0.858551 0.856797 Li\n0.001905 0.995035 0.000820 Mn\n0.285059 0.429297 0.427513 Mn\n0.132166 0.724604 0.715589 Co\n0.434755 0.134945 0.134785 Co\n0.706188 0.578662 0.582511 Co\n0.856513 0.286198 0.285985 Co\n0.685532 0.138829 0.913527 O\n0.839252 0.842852 0.608373 O\n0.524531 0.422539 0.193644 O\n0.393976 0.692632 0.462932 O\n0.229783 0.993187 0.765283 O\n0.090984 0.265648 0.044417 O\n0.977176 0.551759 0.336080 O\n0.909649 0.733516 0.965861 O\n0.048721 0.437041 0.662396 O\n0.759303 0.007091 0.237008 O\n0.598413 0.293759 0.516865 O\n0.465966 0.571689 0.802601 O\n0.297232 0.877373 0.103756 O\n0.190264 0.165193 0.383171 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"id": "mp-676312",
"created_at": "2022-09-04T14:39:32.783505Z",
"structure_string": "Yb8 Bi8 O24\n1.0\n8.515535 0.000000 0.000000\n-1.906652 8.361713 0.000000\n-3.920709 -1.694616 8.928288\nYb Bi O\n8 8 24\ndirect\n0.133438 0.933119 0.697088 Yb\n0.391596 0.841748 0.138475 Yb\n0.596369 0.654617 0.435989 Yb\n0.110700 0.421391 0.204112 Yb\n0.854768 0.554194 0.793332 Yb\n0.345254 0.288189 0.563484 Yb\n0.647558 0.229227 0.939771 Yb\n0.851271 0.067084 0.281724 Yb\n0.196472 0.855088 0.372609 Bi\n0.981357 0.010110 0.976953 Bi\n0.496898 0.747746 0.779302 Bi\n0.754514 0.636541 0.123368 Bi\n0.235200 0.343063 0.872861 Bi\n0.003301 0.481545 0.518258 Bi\n0.487624 0.241628 0.238958 Bi\n0.741312 0.137986 0.617515 Bi\n0.097436 0.833372 0.922470 O\n0.316205 0.835567 0.607787 O\n0.977451 0.879027 0.163554 O\n0.659515 0.792077 0.259161 O\n0.311829 0.693826 0.295987 O\n0.911548 0.664244 0.587818 O\n0.619296 0.642338 0.671222 O\n0.274895 0.505996 0.684545 O\n0.986408 0.619390 0.325387 O\n0.424732 0.398153 0.369561 O\n0.073427 0.324144 0.396968 O\n0.868652 0.480716 0.015313 O\n0.558136 0.407955 0.107144 O\n0.217789 0.216071 0.077818 O\n0.967016 0.372483 0.698031 O\n0.637065 0.291702 0.707982 O\n0.341907 0.191340 0.781086 O\n0.006277 0.104803 0.784783 O\n0.753835 0.275380 0.407727 O\n0.402274 0.030788 0.337867 O\n0.107683 0.022051 0.469698 O\n0.903381 0.168837 0.094573 O\n0.548909 0.073256 0.113361 O\n0.706702 0.983108 0.816256 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Yb",
"Bi",
"O"
],
"chemical_system": "Bi-O-Yb",
"density": 8.985679808729353,
"density_atomic": 0.06291940470849208,
"volume": 635.7339231882671,
"volume_molar": 9.571197928366932,
"formula_full": "Yb8 Bi8 O24",
"formula_reduced": "YbBiO3",
"formula_anonymous": "ABC3",
"energy": -255.04834931,
"energy_per_atom": -6.376208732749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.56034931,
"band_gap": 0.3571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.719000Z",
"spacegroup": 1
}
]
}