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{
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{
"id": "mp-1194754",
"created_at": "2022-09-04T14:48:21.960475Z",
"structure_string": "Gd12 Se6 O6 F12\n1.0\n-0.000000 0.000000 -3.810237\n-6.803067 -11.783257 -0.000000\n-6.803067 11.783257 -0.000000\nGd Se O F\n12 6 6 12\ndirect\n0.750000 0.602284 0.484395 Gd\n0.750000 0.515605 0.117890 Gd\n0.750000 0.882110 0.397716 Gd\n0.250000 0.397716 0.515605 Gd\n0.250000 0.484395 0.882110 Gd\n0.250000 0.117890 0.602284 Gd\n0.750000 0.944532 0.711061 Gd\n0.750000 0.288939 0.233471 Gd\n0.750000 0.766529 0.055468 Gd\n0.250000 0.055468 0.288939 Gd\n0.250000 0.711061 0.766529 Gd\n0.250000 0.233471 0.944532 Gd\n0.750000 0.281513 0.794110 Se\n0.750000 0.205890 0.487402 Se\n0.750000 0.512598 0.718487 Se\n0.250000 0.718487 0.205890 Se\n0.250000 0.794110 0.512598 Se\n0.250000 0.487402 0.281513 Se\n0.750000 0.014569 0.587198 O\n0.750000 0.412802 0.427370 O\n0.750000 0.572630 0.985431 O\n0.250000 0.985431 0.412802 O\n0.250000 0.587198 0.572630 O\n0.250000 0.427370 0.014569 O\n0.750000 0.106157 0.898984 F\n0.750000 0.101016 0.207173 F\n0.750000 0.792827 0.893843 F\n0.250000 0.893843 0.101016 F\n0.250000 0.898984 0.792827 F\n0.250000 0.207173 0.106157 F\n0.750000 0.751674 0.684562 F\n0.750000 0.315438 0.067112 F\n0.750000 0.932888 0.248326 F\n0.250000 0.248326 0.315438 F\n0.250000 0.684562 0.932888 F\n0.250000 0.067112 0.751674 F\n",
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"spacegroup": 176
},
{
"id": "mp-705555",
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"structure_string": "Fe20 O22\n1.0\n6.810320 0.000000 0.000000\n-2.145893 6.550603 0.000000\n-2.601589 -2.213225 10.200542\nFe O\n20 22\ndirect\n0.500000 0.000000 0.500000 Fe\n0.668272 0.912399 0.270387 Fe\n0.500000 0.000000 0.000000 Fe\n0.130956 0.178093 0.953103 Fe\n0.331728 0.087601 0.729613 Fe\n0.944731 0.259378 0.684859 Fe\n0.142786 0.180539 0.451003 Fe\n0.762125 0.360692 0.406408 Fe\n0.966056 0.273159 0.186028 Fe\n0.582563 0.442628 0.137312 Fe\n0.774996 0.348923 0.908719 Fe\n0.417437 0.557372 0.862688 Fe\n0.593724 0.470581 0.641573 Fe\n0.237875 0.639308 0.593592 Fe\n0.406276 0.529419 0.358427 Fe\n0.055269 0.740622 0.315141 Fe\n0.225004 0.651077 0.091281 Fe\n0.869044 0.821907 0.046897 Fe\n0.033944 0.726841 0.813972 Fe\n0.857214 0.819461 0.548997 Fe\n0.077001 0.445693 0.378728 O\n0.904074 0.532072 0.120073 O\n0.095926 0.467928 0.879927 O\n0.741860 0.624332 0.852952 O\n0.922999 0.554307 0.621272 O\n0.538866 0.719353 0.560154 O\n0.735331 0.651668 0.337864 O\n0.372814 0.802946 0.301734 O\n0.552086 0.733399 0.078663 O\n0.173228 0.890399 0.003625 O\n0.340059 0.821252 0.794262 O\n0.028788 0.000016 0.754824 O\n0.182996 0.915719 0.533567 O\n0.817004 0.084281 0.466433 O\n0.971212 0.999984 0.245176 O\n0.659941 0.178748 0.205738 O\n0.826772 0.109601 0.996375 O\n0.447914 0.266601 0.921337 O\n0.627186 0.197054 0.698266 O\n0.264669 0.348332 0.662136 O\n0.461134 0.280647 0.439846 O\n0.258140 0.375668 0.147048 O\n",
"nsites": 42,
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"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.36000726856962,
"density_atomic": 0.09229480221337524,
"volume": 455.0635462970136,
"volume_molar": 6.524896977489031,
"formula_full": "Fe20 O22",
"formula_reduced": "Fe10O11",
"formula_anonymous": "A10B11",
"energy": -340.87579261,
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"updated_at": "2021-11-28T01:36:06.845000Z",
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},
{
"id": "mp-581229",
"created_at": "2022-09-04T14:40:37.849115Z",
"structure_string": "Gd12 Ge12 O42\n1.0\n6.858147 0.000000 0.000000\n0.258610 6.920457 0.000000\n1.414346 0.405197 18.621197\nGd Ge O\n12 12 42\ndirect\n0.098797 0.107161 0.089493 Gd\n0.197327 0.370265 0.908031 Gd\n0.118484 0.448190 0.410444 Gd\n0.485822 0.461959 0.738886 Gd\n0.988731 0.199669 0.738714 Gd\n0.890698 0.578937 0.587528 Gd\n0.012668 0.804409 0.259057 Gd\n0.805605 0.628314 0.091228 Gd\n0.903914 0.892599 0.909786 Gd\n0.388452 0.858697 0.600261 Gd\n0.519578 0.544956 0.261924 Gd\n0.596358 0.130725 0.393627 Gd\n0.700634 0.388647 0.916315 Ge\n0.122645 0.956044 0.444361 Ge\n0.805169 0.082244 0.557327 Ge\n0.303542 0.609890 0.082930 Ge\n0.989370 0.335921 0.257492 Ge\n0.377768 0.347552 0.580285 Ge\n0.629604 0.659666 0.420554 Ge\n0.647851 0.140297 0.059236 Ge\n0.520757 0.005384 0.211406 Ge\n0.013200 0.666103 0.743781 Ge\n0.481609 0.996476 0.786659 Ge\n0.356030 0.857924 0.939487 Ge\n0.818256 0.292503 0.090068 O\n0.175425 0.425750 0.045305 O\n0.549278 0.251341 0.982238 O\n0.705504 0.784585 0.337073 O\n0.455088 0.744960 0.016231 O\n0.829938 0.571713 0.954039 O\n0.446611 0.801954 0.732329 O\n0.150279 0.481040 0.787525 O\n0.550979 0.197968 0.267757 O\n0.193456 0.053563 0.968066 O\n0.194355 0.448791 0.528834 O\n0.651227 0.165574 0.753266 O\n0.491409 0.541431 0.137405 O\n0.489069 0.837846 0.468319 O\n0.263303 0.144959 0.407245 O\n0.125262 0.703300 0.657449 O\n0.810309 0.944698 0.031029 O\n0.560109 0.909249 0.877431 O\n0.852219 0.519014 0.212141 O\n0.182169 0.489622 0.279267 O\n0.297007 0.211200 0.658943 O\n0.484229 0.471221 0.388685 O\n0.940060 0.878984 0.787483 O\n0.111350 0.768843 0.118759 O\n0.889695 0.245578 0.615750 O\n0.103254 0.779195 0.380510 O\n0.892135 0.230165 0.879869 O\n0.519489 0.535542 0.611990 O\n0.264470 0.128926 0.815009 O\n0.442660 0.091236 0.121106 O\n0.739656 0.876023 0.182970 O\n0.547145 0.180978 0.532604 O\n0.724016 0.869511 0.599294 O\n0.352345 0.836561 0.245228 O\n0.064530 0.125977 0.211739 O\n0.819495 0.516335 0.721614 O\n0.512022 0.460109 0.862627 O\n0.876645 0.088385 0.461980 O\n0.112733 0.898697 0.536868 O\n0.820107 0.554946 0.469764 O\n0.878906 0.293803 0.343698 O\n0.184292 0.706857 0.908780 O\n",
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"elements": [
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],
"chemical_system": "Gd-Ge-O",
"density": 6.445801974604361,
"density_atomic": 0.0746783608140196,
"volume": 883.7901539425544,
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"formula_full": "Gd12 Ge12 O42",
"formula_reduced": "Gd2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -629.88508318,
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"updated_at": "2021-11-28T01:35:02.890000Z",
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},
{
"id": "mp-1247645",
"created_at": "2022-09-04T14:44:56.112370Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O84\n1.0\n11.231266 -0.038438 -0.122547\n-0.052294 15.562583 -0.020435\n-0.120318 -0.011085 11.183933\nSr Ca Ti Mn O\n4 28 12 20 84\ndirect\n0.981400 0.124179 0.526485 Sr\n0.509897 0.387331 0.990976 Sr\n0.245967 0.385540 0.227353 Sr\n0.227559 0.121794 0.218234 Sr\n0.976451 0.117481 0.019566 Ca\n0.994412 0.620016 0.525155 Ca\n0.989710 0.618342 0.001459 Ca\n0.542091 0.120914 0.480523 Ca\n0.545272 0.123278 0.983639 Ca\n0.534403 0.629059 0.513859 Ca\n0.544127 0.622288 0.971127 Ca\n0.493144 0.376841 0.523374 Ca\n0.536649 0.857218 0.977644 Ca\n0.488248 0.863936 0.501430 Ca\n0.963273 0.388528 0.008106 Ca\n0.953353 0.387564 0.511179 Ca\n0.955575 0.876323 0.997255 Ca\n0.962814 0.867742 0.515737 Ca\n0.233541 0.405005 0.754882 Ca\n0.238091 0.881128 0.276227 Ca\n0.227009 0.863030 0.721098 Ca\n0.749184 0.379936 0.253855 Ca\n0.725313 0.393051 0.762533 Ca\n0.744698 0.859140 0.244164 Ca\n0.719699 0.863503 0.739070 Ca\n0.230144 0.108975 0.740889 Ca\n0.244310 0.620287 0.274400 Ca\n0.264752 0.628201 0.718570 Ca\n0.762033 0.121062 0.247199 Ca\n0.766274 0.127731 0.753021 Ca\n0.766262 0.614343 0.252143 Ca\n0.770695 0.625410 0.750998 Ca\n0.983836 0.992740 0.263687 Ti\n0.980992 0.992048 0.759018 Ti\n0.001712 0.500549 0.258359 Ti\n0.238221 0.968942 0.020685 Ti\n0.230811 0.997905 0.512366 Ti\n0.249733 0.528265 0.005845 Ti\n0.262724 0.240925 0.933261 Ti\n0.260665 0.238690 0.450927 Ti\n0.264453 0.743879 0.977665 Ti\n0.982106 0.253512 0.269425 Ti\n-0.000763 0.259086 0.779044 Ti\n0.998700 0.746848 0.271763 Ti\n0.994977 0.500435 0.756699 Mn\n0.503386 0.986052 0.221441 Mn\n0.502848 0.997655 0.723553 Mn\n0.507340 0.495939 0.248947 Mn\n0.491507 0.503786 0.748077 Mn\n0.231015 0.493149 0.508269 Mn\n0.742587 0.998877 0.988683 Mn\n0.739432 0.995764 0.486579 Mn\n0.752233 0.503482 0.003333 Mn\n0.738150 0.500211 0.506063 Mn\n0.243849 0.745596 0.492834 Mn\n0.747931 0.250729 0.005839 Mn\n0.740939 0.250070 0.503590 Mn\n0.759908 0.747388 0.996990 Mn\n0.748783 0.748568 0.501489 Mn\n0.999928 0.751026 0.751984 Mn\n0.510237 0.257914 0.262008 Mn\n0.508867 0.248376 0.754849 Mn\n0.514345 0.750498 0.263093 Mn\n0.499173 0.748115 0.743720 Mn\n0.097356 0.770012 0.605085 O\n0.568336 0.249473 0.099358 O\n0.568568 0.247951 0.590710 O\n0.606744 0.762690 0.118987 O\n0.605101 0.763822 0.596820 O\n0.387347 0.191407 0.367368 O\n0.390718 0.182194 0.865776 O\n0.408369 0.694967 0.368690 O\n0.411362 0.734257 0.924917 O\n0.911987 0.247644 0.408224 O\n0.925764 0.241197 0.916353 O\n0.910585 0.729057 0.400890 O\n0.915711 0.738696 0.901409 O\n0.157968 0.249099 0.321222 O\n0.179640 0.255966 0.788648 O\n0.164076 0.750071 0.313358 O\n0.176317 0.742420 0.844647 O\n0.657458 0.226494 0.350209 O\n0.661733 0.234122 0.853155 O\n0.663057 0.724696 0.349512 O\n0.644493 0.731146 0.849391 O\n0.356672 0.760609 0.641158 O\n0.854587 0.267025 0.156835 O\n0.888216 0.263526 0.653672 O\n0.890793 0.775352 0.146648 O\n0.848324 0.774016 0.642524 O\n0.360490 0.517493 0.162327 O\n0.345528 0.495299 0.640482 O\n0.355959 0.019975 0.112827 O\n0.360275 0.030130 0.614844 O\n0.867823 0.484248 0.149353 O\n0.845111 0.477903 0.641635 O\n0.861269 0.975563 0.158213 O\n0.858771 0.979286 0.656261 O\n0.167577 0.016287 0.359558 O\n0.231216 0.987265 0.862767 O\n0.155215 0.497179 0.348572 O\n0.161193 0.530584 0.865132 O\n0.625534 0.030416 0.334834 O\n0.629643 0.039529 0.833659 O\n0.631998 0.526683 0.362468 O\n0.638599 0.515327 0.856089 O\n0.391015 0.518146 0.912024 O\n0.892670 0.014309 0.396311 O\n0.898101 0.009608 0.901309 O\n0.904884 0.514859 0.388296 O\n0.893818 0.511063 0.895270 O\n0.120217 0.480249 0.093805 O\n0.091744 0.473191 0.616189 O\n0.101520 0.987814 0.103234 O\n0.108030 0.983209 0.614609 O\n0.612781 0.503315 0.115968 O\n0.594454 0.488862 0.611681 O\n0.596760 0.984881 0.073022 O\n0.597607 0.981704 0.574790 O\n0.009161 0.373315 0.265060 O\n0.020596 0.376915 0.803964 O\n0.016472 0.878404 0.301263 O\n0.024900 0.880076 0.796438 O\n0.464713 0.381405 0.308347 O\n0.484174 0.377710 0.767037 O\n0.453780 0.868743 0.284805 O\n0.500684 0.872606 0.774034 O\n0.480073 0.625740 0.721720 O\n0.994984 0.128249 0.230281 O\n0.016756 0.118191 0.752268 O\n0.011356 0.625543 0.221014 O\n0.985551 0.624919 0.724636 O\n0.174355 0.169530 0.019031 O\n0.201322 0.154599 0.543964 O\n0.220333 0.645067 0.058547 O\n0.215181 0.618671 0.508913 O\n0.757098 0.123830 0.036044 O\n0.750469 0.124566 0.539815 O\n0.764144 0.626601 0.035092 O\n0.751103 0.625517 0.541878 O\n0.279898 0.347647 0.510295 O\n0.292368 0.342520 0.005642 O\n0.276810 0.886892 0.484151 O\n0.257288 0.851052 0.056765 O\n0.743745 0.376232 0.464649 O\n0.747675 0.375821 0.977572 O\n0.755005 0.870990 0.452117 O\n0.747646 0.874766 0.956948 O\n",
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"elements": [
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"volume": 1954.557139018674,
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O84",
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},
{
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"created_at": "2022-09-04T14:41:54.760848Z",
"structure_string": "Gd12 V4 Ge4 O36\n1.0\n6.313255 0.000000 -2.973026\n-6.335085 0.000000 -6.802196\n0.000000 12.367574 0.000000\nGd V Ge O\n12 4 4 36\ndirect\n0.673077 0.622809 0.369226 Gd\n0.326923 0.377191 0.630774 Gd\n0.826923 0.877191 0.869226 Gd\n0.173077 0.122809 0.130774 Gd\n0.239921 0.844863 0.364998 Gd\n0.760079 0.155137 0.635002 Gd\n0.260079 0.655137 0.864998 Gd\n0.739921 0.344863 0.135002 Gd\n0.503753 0.875656 0.106105 Gd\n0.496247 0.124344 0.893895 Gd\n0.996247 0.624344 0.606105 Gd\n0.003753 0.375656 0.393895 Gd\n0.196669 0.979600 0.662909 V\n0.803331 0.020400 0.337091 V\n0.303331 0.520400 0.162909 V\n0.696669 0.479600 0.837091 V\n0.949961 0.758896 0.101389 Ge\n0.050039 0.241104 0.898611 Ge\n0.550039 0.741104 0.601389 Ge\n0.449961 0.258896 0.398611 Ge\n0.899148 0.867179 0.341854 O\n0.100852 0.132821 0.658146 O\n0.600852 0.632821 0.841854 O\n0.399148 0.367179 0.158146 O\n0.659450 0.590065 0.575350 O\n0.340550 0.409935 0.424650 O\n0.840550 0.909935 0.075350 O\n0.159450 0.090065 0.924650 O\n0.168325 0.877768 0.543162 O\n0.831675 0.122232 0.456838 O\n0.331675 0.622232 0.043162 O\n0.668325 0.377768 0.956838 O\n0.785913 0.610172 0.173774 O\n0.214087 0.389828 0.826226 O\n0.714087 0.889828 0.673774 O\n0.285913 0.110172 0.326226 O\n0.075650 0.835476 0.753580 O\n0.924350 0.164524 0.246420 O\n0.424350 0.664524 0.253580 O\n0.575650 0.335476 0.746420 O\n0.998234 0.616027 0.420564 O\n0.001766 0.383973 0.579436 O\n0.501766 0.883973 0.920564 O\n0.498234 0.116027 0.079436 O\n0.177417 0.863808 0.170694 O\n0.822583 0.136192 0.829306 O\n0.322583 0.636192 0.670694 O\n0.677417 0.363808 0.329306 O\n0.561383 0.960705 0.287402 O\n0.438617 0.039295 0.712598 O\n0.938617 0.539295 0.787402 O\n0.061383 0.460705 0.212598 O\n0.495203 0.775824 0.465986 O\n0.504797 0.224176 0.534014 O\n0.004797 0.724176 0.965986 O\n0.995203 0.275824 0.034014 O\n",
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