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{
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{
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"structure_string": "Sr1 H16 O10\n1.0\n4.538280 4.496137 0.000000\n-4.538280 4.496137 0.000000\n0.000000 0.333279 6.586747\nSr H O\n1 16 10\ndirect\n0.985373 0.014627 0.000000 Sr\n0.341964 0.328326 0.691945 H\n0.125203 0.243594 0.623468 H\n0.679121 0.672002 0.694047 H\n0.925229 0.729234 0.695527 H\n0.273566 0.920680 0.690890 H\n0.322200 0.676035 0.698806 H\n0.667300 0.328470 0.693296 H\n0.713164 0.084356 0.680943 H\n0.671674 0.658036 0.308055 H\n0.756406 0.874797 0.376532 H\n0.327998 0.320879 0.305953 H\n0.270766 0.074771 0.304473 H\n0.671530 0.332700 0.306704 H\n0.915644 0.286836 0.319057 H\n0.323965 0.677800 0.301194 H\n0.079320 0.726434 0.309110 H\n0.499713 0.505932 0.613773 O\n0.494068 0.500287 0.386227 O\n0.229629 0.213907 0.724360 O\n0.785243 0.778774 0.737497 O\n0.217194 0.784425 0.743312 O\n0.765422 0.212811 0.738604 O\n0.786093 0.770371 0.275640 O\n0.221226 0.214757 0.262503 O\n0.787189 0.234578 0.261396 O\n0.215575 0.782806 0.256688 O\n",
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"formula_full": "Sr1 H16 O10",
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{
"id": "mp-777521",
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"structure_string": "Li11 V6 O5 F19\n1.0\n5.199402 0.000000 0.000000\n0.064182 5.475698 0.000000\n0.174853 2.646950 15.942341\nLi V O F\n11 6 5 19\ndirect\n0.543740 0.511397 0.210658 Li\n0.011476 0.187712 0.769656 Li\n0.498258 0.358826 0.437039 Li\n0.020805 0.484243 0.093905 Li\n0.510450 0.989305 0.888943 Li\n0.521503 0.879182 0.532306 Li\n0.967586 0.011050 0.211368 Li\n0.999885 0.845655 0.437997 Li\n0.482777 0.659671 0.767500 Li\n0.498244 0.032798 0.107052 Li\n0.992071 0.532533 0.900315 Li\n0.979775 0.339848 0.338921 V\n0.519319 0.189444 0.668566 V\n0.004607 0.005772 0.996381 V\n0.506054 0.506390 0.996436 V\n0.527596 0.845702 0.337475 V\n0.986790 0.657770 0.666628 V\n0.802222 0.614608 0.367457 O\n0.813672 0.298546 0.020592 O\n0.697481 0.113212 0.372444 O\n0.195778 0.710906 0.975489 O\n0.697788 0.452138 0.704282 O\n0.684921 0.796628 0.039784 F\n0.313536 0.551032 0.299878 F\n0.870385 0.086805 0.880117 F\n0.594171 0.212513 0.550783 F\n0.882717 0.378882 0.208882 F\n0.383894 0.385415 0.116663 F\n0.366155 0.054738 0.781052 F\n0.156504 0.211485 0.444052 F\n0.821924 0.956732 0.708451 F\n0.328386 0.853091 0.646074 F\n0.193012 0.043654 0.298574 F\n0.631158 0.637064 0.879652 F\n0.138435 0.933632 0.114954 F\n0.869132 0.766651 0.552487 F\n0.635441 0.880590 0.210372 F\n0.131152 0.549944 0.785727 F\n0.360849 0.724829 0.451765 F\n0.326471 0.212546 0.955389 F\n0.181543 0.363097 0.641337 F\n",
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"O",
"F"
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"chemical_system": "F-Li-O-V",
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"formula_full": "Li11 V6 O5 F19",
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"updated_at": "2021-11-28T01:38:39.202000Z",
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},
{
"id": "mp-780342",
"created_at": "2022-09-04T14:48:17.040809Z",
"structure_string": "Gd8 Zr8 O28\n1.0\n6.985506 0.000000 0.000000\n0.000000 7.509094 0.000000\n0.000000 1.842957 12.036943\nGd Zr O\n8 8 28\ndirect\n0.889957 0.524611 0.638731 Gd\n0.389957 0.475389 0.861269 Gd\n0.679351 0.745923 0.386961 Gd\n0.179351 0.254077 0.113039 Gd\n0.820649 0.745923 0.886961 Gd\n0.320649 0.254077 0.613039 Gd\n0.610043 0.524611 0.138731 Gd\n0.110043 0.475389 0.361269 Gd\n0.858390 0.248969 0.898412 Zr\n0.358390 0.751031 0.601588 Zr\n0.112404 0.947542 0.386241 Zr\n0.612404 0.052458 0.113759 Zr\n0.387596 0.947542 0.886241 Zr\n0.887596 0.052458 0.613759 Zr\n0.641610 0.248969 0.398412 Zr\n0.141610 0.751031 0.101588 Zr\n0.680021 0.006894 0.935886 O\n0.228981 0.523573 0.674697 O\n0.103150 0.377649 0.931833 O\n0.060954 0.813083 0.252079 O\n0.606810 0.802257 0.202854 O\n0.603150 0.622351 0.568167 O\n0.728981 0.476427 0.825303 O\n0.998967 0.687436 0.471174 O\n0.381189 0.839302 0.423731 O\n0.439046 0.813083 0.752079 O\n0.180021 0.993106 0.564114 O\n0.893190 0.802257 0.702854 O\n0.501033 0.687436 0.971174 O\n0.118811 0.839302 0.923731 O\n0.881189 0.160698 0.076269 O\n0.498967 0.312564 0.028826 O\n0.106810 0.197743 0.297146 O\n0.819979 0.006894 0.435886 O\n0.560954 0.186917 0.247921 O\n0.618811 0.160698 0.576269 O\n0.001033 0.312564 0.528826 O\n0.271019 0.523573 0.174697 O\n0.396850 0.377649 0.431833 O\n0.393190 0.197743 0.797146 O\n0.939046 0.186917 0.747921 O\n0.896850 0.622351 0.068167 O\n0.771019 0.476427 0.325303 O\n0.319979 0.993106 0.064114 O\n",
"nsites": 44,
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"elements": [
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"volume": 631.395692758048,
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"formula_full": "Gd8 Zr8 O28",
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"updated_at": "2021-11-28T01:38:54.686000Z",
"spacegroup": 14
},
{
"id": "mp-1072971",
"created_at": "2022-09-04T14:48:17.041545Z",
"structure_string": "U2 Ti1 H3\n1.0\n2.366015 -4.098058 0.000000\n2.366015 4.098058 0.000000\n0.000000 0.000000 3.690113\nU Ti H\n2 1 3\ndirect\n0.666667 0.333333 0.500000 U\n0.333333 0.666667 0.500000 U\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 6,
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"elements": [
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"formula_full": "U2 Ti1 H3",
"formula_reduced": "U2TiH3",
"formula_anonymous": "AB2C3",
"energy": -41.01404393,
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},
{
"id": "mp-1222972",
"created_at": "2022-09-04T14:48:17.046321Z",
"structure_string": "Li8 Ti4 Fe4 P12 O48\n1.0\n8.660994 0.000000 0.000000\n0.000000 8.741938 0.000000\n0.000000 0.000000 12.120236\nLi Ti Fe P O\n8 4 4 12 48\ndirect\n0.465159 0.782007 0.683276 Li\n0.533146 0.277354 0.818632 Li\n0.534841 0.217993 0.183276 Li\n0.466854 0.722646 0.318632 Li\n0.033146 0.222646 0.318632 Li\n0.965159 0.717993 0.183276 Li\n0.966854 0.777354 0.818632 Li\n0.034841 0.282007 0.683276 Li\n0.503286 0.462977 0.610724 Ti\n0.496714 0.537023 0.110724 Ti\n0.003286 0.037023 0.110724 Ti\n0.996714 0.962977 0.610724 Ti\n0.498208 0.963182 0.888261 Fe\n0.501792 0.036818 0.388261 Fe\n0.998208 0.536818 0.388261 Fe\n0.001792 0.463182 0.888261 Fe\n0.711115 0.748398 0.498895 P\n0.288885 0.251602 0.998895 P\n0.788885 0.248398 0.498895 P\n0.211115 0.751602 0.998895 P\n0.645381 0.608859 0.852106 P\n0.353701 0.107431 0.645889 P\n0.354619 0.391141 0.352106 P\n0.646299 0.892569 0.145889 P\n0.853701 0.392569 0.145889 P\n0.145381 0.891141 0.352106 P\n0.146299 0.607431 0.645889 P\n0.854619 0.108859 0.852106 P\n0.423356 0.991726 0.727807 O\n0.575404 0.487645 0.772283 O\n0.576644 0.008274 0.227807 O\n0.424596 0.512355 0.272283 O\n0.075404 0.012355 0.272283 O\n0.923356 0.508274 0.227807 O\n0.924596 0.987645 0.772283 O\n0.076644 0.491726 0.727807 O\n0.585187 0.768450 0.821260 O\n0.410643 0.273257 0.675080 O\n0.414813 0.231550 0.321260 O\n0.589357 0.726743 0.175080 O\n0.910643 0.226743 0.175080 O\n0.085187 0.731550 0.321260 O\n0.089357 0.773257 0.675080 O\n0.914813 0.268450 0.821260 O\n0.589825 0.563648 0.970899 O\n0.401923 0.065030 0.529450 O\n0.410175 0.436352 0.470899 O\n0.598077 0.934970 0.029450 O\n0.901923 0.434970 0.029450 O\n0.089825 0.936352 0.470899 O\n0.098077 0.565030 0.529450 O\n0.910175 0.063648 0.970899 O\n0.604879 0.660746 0.582277 O\n0.398210 0.165564 0.921245 O\n0.395121 0.339254 0.082277 O\n0.601790 0.834436 0.421245 O\n0.898210 0.334436 0.421245 O\n0.104879 0.839254 0.082277 O\n0.101790 0.665564 0.921245 O\n0.895121 0.160746 0.582277 O\n0.325715 0.605400 0.655440 O\n0.677993 0.108021 0.845643 O\n0.674285 0.394600 0.155440 O\n0.322007 0.891979 0.345643 O\n0.177993 0.391979 0.345643 O\n0.825715 0.894600 0.155440 O\n0.822007 0.608021 0.845643 O\n0.174285 0.105400 0.655440 O\n0.308559 0.861342 0.932074 O\n0.687446 0.358698 0.568760 O\n0.691441 0.138658 0.432074 O\n0.312554 0.641302 0.068760 O\n0.187446 0.141302 0.068760 O\n0.808559 0.638658 0.432074 O\n0.812554 0.858698 0.568760 O\n0.191441 0.361342 0.932074 O\n",
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"volume": 917.6700039783543,
"volume_molar": 7.271497283141328,
"formula_full": "Li8 Ti4 Fe4 P12 O48",
"formula_reduced": "Li2TiFe(PO4)3",
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},
{
"id": "mp-770353",
"created_at": "2022-09-04T14:48:17.056211Z",
"structure_string": "Li2 Cr4 S6 O24\n1.0\n7.593183 -4.335056 0.000000\n7.593183 4.335056 0.000000\n5.118238 0.000000 7.088919\nLi Cr S O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.856674 0.856674 0.856674 Cr\n0.643326 0.643326 0.643326 Cr\n0.143326 0.143326 0.143326 Cr\n0.356674 0.356674 0.356674 Cr\n0.250000 0.544519 0.955481 S\n0.455481 0.044519 0.750000 S\n0.044519 0.750000 0.455481 S\n0.955481 0.250000 0.544519 S\n0.544519 0.955481 0.250000 S\n0.750000 0.455481 0.044519 S\n0.408704 0.559234 0.770827 O\n0.229173 0.591296 0.440766 O\n0.393850 0.991633 0.193354 O\n0.508367 0.106150 0.306646 O\n0.091296 0.729173 0.940766 O\n0.270827 0.059234 0.908704 O\n0.440766 0.229173 0.591296 O\n0.693354 0.491633 0.893850 O\n0.008367 0.806646 0.606150 O\n0.806646 0.606150 0.008367 O\n0.893850 0.693354 0.491633 O\n0.059234 0.908704 0.270827 O\n0.940766 0.091296 0.729173 O\n0.193354 0.393850 0.991633 O\n0.106150 0.306646 0.508367 O\n0.306646 0.508367 0.106150 O\n0.991633 0.193354 0.393850 O\n0.559234 0.770827 0.408704 O\n0.729173 0.940766 0.091296 O\n0.908704 0.270827 0.059234 O\n0.606150 0.008367 0.806646 O\n0.491633 0.893850 0.693354 O\n0.770827 0.408704 0.559234 O\n0.591296 0.440766 0.229173 O\n",
"nsites": 36,
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],
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"density": 2.8402402896659,
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"volume": 466.69010027909934,
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"formula_full": "Li2 Cr4 S6 O24",
"formula_reduced": "LiCr2(SO4)3",
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"energy": -258.50382198,
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},
{
"id": "mp-1280652",
"created_at": "2022-09-04T14:48:17.060423Z",
"structure_string": "Sr2 La4 Mn4 O14\n1.0\n-3.943396 3.943395 -0.000162\n-3.942972 -3.942971 0.000003\n1.971906 -1.971913 10.280025\nSr La Mn O\n2 4 4 14\ndirect\n0.684120 0.000011 0.368059 Sr\n0.184228 0.499997 0.368269 Sr\n0.507091 0.000000 0.013925 La\n0.007006 0.499997 0.013789 La\n0.818468 0.499999 0.636779 La\n0.318167 0.000000 0.636093 La\n0.902316 0.000005 0.804506 Mn\n0.097745 0.000000 0.195387 Mn\n0.403234 0.500003 0.806344 Mn\n0.601283 0.500004 0.202442 Mn\n0.802982 0.000007 0.606430 O\n0.303977 0.499938 0.608426 O\n0.706914 0.500003 0.414263 O\n0.207963 0.000004 0.416451 O\n0.993318 0.000003 0.986805 O\n0.496220 0.500003 0.992310 O\n0.660409 0.758672 0.801995 O\n0.141723 0.241292 0.802100 O\n0.141719 0.758710 0.802096 O\n0.660409 0.241337 0.801993 O\n0.849358 0.759680 0.180387 O\n0.330976 0.240956 0.180407 O\n0.330973 0.759051 0.180389 O\n0.849401 0.240327 0.180357 O\n",
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"formula_full": "Sr2 La4 Mn4 O14",
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{
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{
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{
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"structure_string": "Nd6 Ga4 Ni12\n1.0\n-4.530416 4.530416 4.530416\n4.530416 -4.530416 4.530416\n4.530416 4.530416 -4.530416\nNd Ga Ni\n6 4 12\ndirect\n0.711195 0.711195 0.000000 Nd\n0.288805 0.000000 0.288805 Nd\n0.000000 0.288805 0.288805 Nd\n0.288805 0.288805 0.000000 Nd\n0.711195 0.000000 0.711195 Nd\n0.000000 0.711195 0.711195 Nd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.337376 0.337376 0.674751 Ni\n0.662624 0.000000 0.337376 Ni\n0.000000 0.662624 0.337376 Ni\n0.662624 0.337376 0.000000 Ni\n0.337376 0.674751 0.337376 Ni\n0.000000 0.337376 0.662624 Ni\n0.337376 0.662624 0.000000 Ni\n0.337376 0.000000 0.662624 Ni\n0.674751 0.337376 0.337376 Ni\n0.662624 0.662624 0.325249 Ni\n0.662624 0.325249 0.662624 Ni\n0.325249 0.662624 0.662624 Ni\n",
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{
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"structure_string": "Mg12 Sb2 Mo2\n1.0\n5.128992 0.000000 0.000000\n0.000000 6.017440 0.000000\n0.000000 0.000000 10.787466\nMg Sb Mo\n12 2 2\ndirect\n0.500000 0.247721 0.417328 Mg\n0.500000 0.752279 0.417328 Mg\n0.000000 0.762793 0.083845 Mg\n0.000000 0.237207 0.083845 Mg\n0.000000 0.000000 0.325605 Mg\n0.000000 0.500000 0.336218 Mg\n0.500000 0.747721 0.917328 Mg\n0.500000 0.252279 0.917328 Mg\n0.000000 0.262793 0.583845 Mg\n0.000000 0.737207 0.583845 Mg\n0.000000 0.500000 0.825605 Mg\n0.000000 0.000000 0.836218 Mg\n0.500000 0.500000 0.168959 Sb\n0.500000 0.000000 0.668959 Sb\n0.500000 0.000000 0.166868 Mo\n0.500000 0.500000 0.666868 Mo\n",
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{
"id": "mp-29516",
"created_at": "2022-09-04T14:48:17.099687Z",
"structure_string": "Bi28 Rh4 Br32\n1.0\n15.433396 0.000000 0.000000\n0.000000 9.491267 0.000000\n0.000000 8.860995 16.731579\nBi Rh Br\n28 4 32\ndirect\n0.937548 0.686400 0.361128 Bi\n0.286047 0.629334 0.152472 Bi\n0.213953 0.629334 0.652472 Bi\n0.713953 0.370666 0.847528 Bi\n0.736477 0.961857 0.328985 Bi\n0.236477 0.038143 0.171015 Bi\n0.263523 0.038143 0.671015 Bi\n0.763523 0.961857 0.828985 Bi\n0.794980 0.546013 0.499048 Bi\n0.294980 0.453987 0.000952 Bi\n0.205020 0.453987 0.500952 Bi\n0.705020 0.546013 0.999048 Bi\n0.786047 0.370666 0.347528 Bi\n0.437548 0.313600 0.138872 Bi\n0.062452 0.313600 0.638872 Bi\n0.562452 0.686400 0.861128 Bi\n0.840766 0.802344 0.190932 Bi\n0.340766 0.197656 0.309068 Bi\n0.159234 0.197656 0.809068 Bi\n0.659234 0.802344 0.690932 Bi\n0.639700 0.735706 0.222242 Bi\n0.139700 0.264294 0.277758 Bi\n0.360300 0.264294 0.777758 Bi\n0.860300 0.735706 0.722242 Bi\n0.609579 0.565210 0.417754 Bi\n0.109579 0.434790 0.082246 Bi\n0.390421 0.434790 0.582246 Bi\n0.890421 0.565210 0.917754 Bi\n0.763384 0.666141 0.338485 Rh\n0.263384 0.333859 0.161515 Rh\n0.236616 0.333859 0.661515 Rh\n0.736616 0.666141 0.838485 Rh\n0.947478 0.323946 0.436028 Br\n0.447478 0.676054 0.063972 Br\n0.052522 0.676054 0.563972 Br\n0.552522 0.323946 0.936028 Br\n0.889192 0.521104 0.187899 Br\n0.389192 0.478896 0.312101 Br\n0.110808 0.478896 0.812101 Br\n0.610808 0.521104 0.687899 Br\n0.638740 0.426487 0.231804 Br\n0.138740 0.573513 0.268196 Br\n0.361260 0.573513 0.768196 Br\n0.861260 0.426487 0.731804 Br\n0.658873 0.222535 0.470910 Br\n0.158873 0.777465 0.029090 Br\n0.341127 0.777465 0.529090 Br\n0.939659 0.880183 0.894869 Br\n0.784230 0.830433 0.507765 Br\n0.284230 0.169567 0.992235 Br\n0.215770 0.169567 0.492235 Br\n0.715770 0.830433 0.007765 Br\n0.925052 0.030356 0.306159 Br\n0.425052 0.969644 0.193841 Br\n0.074948 0.969644 0.693841 Br\n0.574948 0.030356 0.806159 Br\n0.685625 0.096761 0.164005 Br\n0.185625 0.903239 0.335995 Br\n0.314375 0.903239 0.835995 Br\n0.814375 0.096761 0.664005 Br\n0.560341 0.880183 0.394869 Br\n0.060341 0.119817 0.105131 Br\n0.439659 0.119817 0.605131 Br\n0.841127 0.222535 0.970910 Br\n",
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]
}