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{
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{
"id": "mp-1247695",
"created_at": "2022-09-04T14:47:16.754065Z",
"structure_string": "Ca8 Ti1 Mn7 O22\n1.0\n7.699512 0.000000 0.000000\n0.000000 7.699512 0.000000\n0.000000 0.000000 7.651531\nCa Ti Mn O\n8 1 7 22\ndirect\n0.251793 0.251793 0.252194 Ca\n0.254914 0.254914 0.740318 Ca\n0.251793 0.748207 0.252194 Ca\n0.254914 0.745086 0.740318 Ca\n0.748207 0.251793 0.252194 Ca\n0.745086 0.254914 0.740318 Ca\n0.748207 0.748207 0.252194 Ca\n0.745086 0.745086 0.740318 Ca\n0.000000 0.000000 0.985238 Ti\n0.000000 0.000000 0.495260 Mn\n0.000000 0.500000 0.009370 Mn\n0.000000 0.500000 0.493379 Mn\n0.500000 0.000000 0.009370 Mn\n0.500000 0.000000 0.493379 Mn\n0.500000 0.500000 0.995325 Mn\n0.500000 0.500000 0.502732 Mn\n0.000000 0.000000 0.754062 O\n0.000000 0.500000 0.250989 O\n0.000000 0.500000 0.751898 O\n0.500000 0.000000 0.250989 O\n0.500000 0.000000 0.751898 O\n0.500000 0.500000 0.749847 O\n0.246529 0.000000 0.024524 O\n0.247514 0.000000 0.481729 O\n0.254240 0.500000 0.023184 O\n0.254460 0.500000 0.479618 O\n0.753471 0.000000 0.024524 O\n0.752486 0.000000 0.481729 O\n0.745760 0.500000 0.023184 O\n0.745540 0.500000 0.479618 O\n0.000000 0.246529 0.024524 O\n0.000000 0.247514 0.481729 O\n0.000000 0.753471 0.024524 O\n0.000000 0.752486 0.481729 O\n0.500000 0.254240 0.023184 O\n0.500000 0.254460 0.479618 O\n0.500000 0.745760 0.023184 O\n0.500000 0.745540 0.479618 O\n",
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],
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"formula_full": "Ca8 Ti1 Mn7 O22",
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"energy": -295.49859803000004,
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"updated_at": "2021-11-28T01:38:02.627000Z",
"spacegroup": 99
},
{
"id": "mp-755836",
"created_at": "2022-09-04T14:45:21.433579Z",
"structure_string": "Fe6 O1 F11\n1.0\n4.837792 0.000000 0.000000\n0.041547 5.844428 0.000000\n0.068888 0.336474 8.105240\nFe O F\n6 1 11\ndirect\n0.497270 0.170283 0.334820 Fe\n0.511223 0.491241 0.995369 Fe\n0.504296 0.829139 0.665883 Fe\n0.006506 0.665154 0.329593 Fe\n0.987528 0.332626 0.678181 Fe\n0.983336 0.022227 0.994026 Fe\n0.805618 0.281468 0.910104 O\n0.801734 0.632400 0.564976 F\n0.806245 0.973789 0.222639 F\n0.711823 0.802090 0.902048 F\n0.694658 0.474110 0.238766 F\n0.702571 0.128567 0.563177 F\n0.301704 0.864977 0.430266 F\n0.300342 0.533916 0.764838 F\n0.288280 0.194405 0.103368 F\n0.202748 0.020857 0.775820 F\n0.195879 0.365033 0.437685 F\n0.198239 0.717717 0.088442 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
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"density": 4.058095268187357,
"density_atomic": 0.07854479694726532,
"volume": 229.168585311706,
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"formula_full": "Fe6 O1 F11",
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"formula_anonymous": "AB6C11",
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"updated_at": "2021-11-28T01:37:06.697000Z",
"spacegroup": 1
},
{
"id": "mp-764245",
"created_at": "2022-09-04T14:47:04.234351Z",
"structure_string": "Mg7 Mn5 O12\n1.0\n1.543578 -2.673555 0.000000\n1.543578 2.673555 0.000000\n0.000000 0.000000 30.387983\nMg Mn O\n7 5 12\ndirect\n0.333333 0.666667 0.166484 Mg\n0.333333 0.666667 0.418552 Mg\n0.333333 0.666667 0.668095 Mg\n0.666667 0.333333 0.586640 Mg\n0.000000 0.000000 0.749779 Mg\n0.333333 0.666667 0.912349 Mg\n0.666667 0.333333 0.831287 Mg\n0.000000 0.000000 0.996367 Mn\n0.666667 0.333333 0.083893 Mn\n0.000000 0.000000 0.248784 Mn\n0.666667 0.333333 0.335535 Mn\n0.000000 0.000000 0.502236 Mn\n0.333333 0.666667 0.040294 O\n0.000000 0.000000 0.127858 O\n0.666667 0.333333 0.205053 O\n0.333333 0.666667 0.292075 O\n0.000000 0.000000 0.379522 O\n0.666667 0.333333 0.457682 O\n0.333333 0.666667 0.546914 O\n0.000000 0.000000 0.627311 O\n0.666667 0.333333 0.708938 O\n0.333333 0.666667 0.790603 O\n0.000000 0.000000 0.871894 O\n0.666667 0.333333 0.951858 O\n",
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"density": 4.216138525777523,
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"volume": 250.8127288423339,
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"formula_full": "Mg7 Mn5 O12",
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"energy": -178.25564556,
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"updated_at": "2021-11-28T01:37:54.516000Z",
"spacegroup": 156
},
{
"id": "mp-698609",
"created_at": "2022-09-04T14:45:24.442527Z",
"structure_string": "Sr7 Pr1 Fe4 Mo4 O24\n1.0\n4.866683 -0.004385 -2.807949\n-6.486702 18.461386 -11.256408\n0.033243 0.039292 5.684243\nSr Pr Fe Mo O\n7 1 4 4 24\ndirect\n0.256124 0.191633 0.511281 Sr\n0.245704 0.436796 0.496308 Sr\n0.258470 0.691035 0.515438 Sr\n0.237463 0.929933 0.476719 Sr\n0.753504 0.311859 0.497712 Sr\n0.754478 0.066501 0.514597 Sr\n0.746707 0.561355 0.495639 Sr\n0.743941 0.809693 0.493484 Pr\n0.997946 0.250543 0.003278 Fe\n0.004651 0.500455 0.001325 Fe\n0.002348 0.752153 0.004300 Fe\n0.494289 0.870729 0.990673 Fe\n0.993680 0.996330 0.992395 Mo\n0.501324 0.125550 0.003337 Mo\n0.502166 0.376231 0.002387 Mo\n0.499279 0.625120 0.999852 Mo\n0.251247 0.058792 0.496691 O\n0.260166 0.313901 0.501702 O\n0.243685 0.563982 0.500868 O\n0.241267 0.812319 0.498917 O\n0.209420 0.177214 0.994038 O\n0.208037 0.428497 0.002456 O\n0.221410 0.676542 0.007228 O\n0.182108 0.919347 0.973531 O\n0.278134 0.046935 0.996878 O\n0.296022 0.306730 0.000570 O\n0.288507 0.552461 0.998584 O\n0.323984 0.801614 0.031949 O\n0.754534 0.187264 0.498562 O\n0.744508 0.439586 0.504807 O\n0.758924 0.690748 0.503053 O\n0.748619 0.934220 0.495869 O\n0.710197 0.200196 0.998753 O\n0.704820 0.447676 0.006194 O\n0.709535 0.702336 0.015797 O\n0.711904 0.949631 0.001341 O\n0.796090 0.072325 0.002288 O\n0.793273 0.323970 0.999903 O\n0.780146 0.575339 0.003276 O\n0.791391 0.822458 0.968019 O\n",
"nsites": 40,
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"elements": [
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"Pr",
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],
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"density": 5.626201816725258,
"density_atomic": 0.07764936077986996,
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"formula_full": "Sr7 Pr1 Fe4 Mo4 O24",
"formula_reduced": "Sr7PrFe4(MoO6)4",
"formula_anonymous": "AB4C4D7E24",
"energy": -315.19161457,
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"spacegroup": 1
},
{
"id": "mp-760787",
"created_at": "2022-09-04T14:48:06.246672Z",
"structure_string": "Li10 Mn2 V3 Cr3 O16\n1.0\n6.005165 0.000000 0.000000\n-2.984092 5.262095 0.000000\n-0.036260 -0.099854 9.986518\nLi Mn V Cr O\n10 2 3 3 16\ndirect\n0.985194 0.973352 0.514356 Li\n0.977401 0.985080 0.014551 Li\n0.649809 0.319245 0.225190 Li\n0.803726 0.189784 0.436401 Li\n0.786430 0.587676 0.440445 Li\n0.378280 0.191139 0.436836 Li\n0.319247 0.647014 0.724572 Li\n0.581826 0.780495 0.943078 Li\n0.182887 0.797388 0.937204 Li\n0.187492 0.375593 0.936247 Li\n0.655853 0.323495 0.976039 Mn\n0.322530 0.658799 0.474309 Mn\n0.820185 0.150063 0.713759 V\n0.325767 0.151182 0.712352 V\n0.152798 0.325421 0.213194 V\n0.820693 0.647741 0.714588 Cr\n0.648824 0.821663 0.214678 Cr\n0.151645 0.821889 0.213509 Cr\n0.823901 0.672128 0.099113 O\n0.976771 0.475882 0.828276 O\n0.823682 0.146814 0.102267 O\n0.652379 0.322829 0.595750 O\n0.497140 0.482916 0.829600 O\n0.297640 0.146198 0.099025 O\n0.496975 0.997567 0.828772 O\n0.670328 0.823967 0.601102 O\n0.479351 0.978112 0.329836 O\n0.480257 0.496206 0.327053 O\n0.320952 0.663267 0.097128 O\n0.142468 0.814670 0.600528 O\n0.999079 0.497473 0.326813 O\n0.141097 0.293438 0.596074 O\n0.982056 0.983331 0.327288 O\n0.994855 0.980310 0.827495 O\n",
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"elements": [
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],
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"density": 3.9154026712505656,
"density_atomic": 0.10774104877937135,
"volume": 315.5714593944979,
"volume_molar": 5.589458083271443,
"formula_full": "Li10 Mn2 V3 Cr3 O16",
"formula_reduced": "Li10Mn2V3Cr3O16",
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"energy": -249.99796356,
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"spacegroup": 1
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{
"id": "mp-690538",
"created_at": "2022-09-04T14:39:39.266592Z",
"structure_string": "Co9 As6 O24\n1.0\n7.502437 0.000000 0.000000\n-0.290666 7.707618 0.000000\n-2.992168 -3.562890 8.523139\nCo As O\n9 6 24\ndirect\n0.166398 0.608137 0.753828 Co\n0.190965 0.215577 0.413880 Co\n0.848828 0.911085 0.245543 Co\n0.584431 0.159649 0.732093 Co\n0.417110 0.404824 0.994628 Co\n0.117280 0.561489 0.078363 Co\n0.789929 0.754923 0.603446 Co\n0.475980 0.980390 0.936356 Co\n0.455998 0.392624 0.307783 Co\n0.638834 0.648778 0.858310 As\n0.100503 0.978455 0.052658 As\n0.106209 0.132229 0.646143 As\n0.484659 0.946880 0.404430 As\n0.121891 0.641962 0.418935 As\n0.820097 0.287840 0.121393 As\n0.236013 0.873910 0.934055 O\n0.827215 0.691371 0.802427 O\n0.430351 0.691524 0.747627 O\n0.928496 0.170039 0.246141 O\n0.290451 0.127837 0.237786 O\n0.115242 0.331027 0.596791 O\n0.450886 0.183355 0.525384 O\n0.213701 0.497361 0.906804 O\n0.620683 0.438197 0.886679 O\n0.056309 0.801659 0.134264 O\n0.649098 0.819431 0.038660 O\n0.695509 0.973906 0.369053 O\n0.097984 0.991715 0.450361 O\n0.931071 0.065704 0.701029 O\n0.330992 0.146664 0.786451 O\n0.379026 0.541782 0.180134 O\n0.570585 0.894370 0.577829 O\n0.876157 0.536845 0.260879 O\n0.708184 0.097773 0.926436 O\n0.042787 0.691595 0.582289 O\n0.656961 0.504440 0.464584 O\n0.252128 0.449009 0.408804 O\n0.003456 0.333560 0.049030 O\n0.567603 0.272083 0.118718 O\n",
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"formula_full": "Co9 As6 O24",
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"spacegroup": 1
},
{
"id": "mp-767701",
"created_at": "2022-09-04T14:46:58.221151Z",
"structure_string": "Mn2 V1 Fe3 P6 O24\n1.0\n7.465300 -4.321107 0.000000\n7.465300 4.321107 0.000000\n4.964132 0.000000 7.054081\nMn V Fe P O\n2 1 3 6 24\ndirect\n0.997867 0.997867 0.997867 Mn\n0.498826 0.498826 0.498826 Mn\n0.145284 0.145284 0.145284 V\n0.645306 0.645306 0.645306 Fe\n0.853874 0.853874 0.853874 Fe\n0.356143 0.356143 0.356143 Fe\n0.957176 0.251965 0.543533 P\n0.543533 0.957176 0.251965 P\n0.251965 0.543533 0.957176 P\n0.752141 0.455910 0.043662 P\n0.455910 0.043662 0.752141 P\n0.043662 0.752141 0.455910 P\n0.500891 0.112582 0.316495 O\n0.316495 0.500891 0.112582 O\n0.112582 0.316495 0.500891 O\n0.942238 0.086678 0.733727 O\n0.011823 0.184731 0.375036 O\n0.764548 0.411908 0.547544 O\n0.733727 0.942238 0.086678 O\n0.547544 0.764548 0.411908 O\n0.816680 0.610972 0.004182 O\n0.411908 0.547544 0.764548 O\n0.920294 0.258079 0.065968 O\n0.610972 0.004182 0.816680 O\n0.375036 0.011823 0.184731 O\n0.086678 0.733727 0.942238 O\n0.592048 0.434691 0.238484 O\n0.184731 0.375036 0.011823 O\n0.434691 0.238484 0.592048 O\n0.258079 0.065968 0.920294 O\n0.238484 0.592048 0.434691 O\n0.004182 0.816680 0.610972 O\n0.065968 0.920294 0.258079 O\n0.883235 0.700263 0.485208 O\n0.700263 0.485208 0.883235 O\n0.485208 0.883235 0.700263 O\n",
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"formula_full": "Mn2 V1 Fe3 P6 O24",
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"energy": -291.60404305,
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"spacegroup": 146
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{
"id": "mp-558482",
"created_at": "2022-09-04T14:46:27.459262Z",
"structure_string": "K17 Fe5 O16\n1.0\n18.319477 3.396232 0.000000\n-18.319477 3.396232 0.000000\n0.000000 3.328958 5.914063\nK Fe O\n17 5 16\ndirect\n0.914526 0.083575 0.879593 K\n0.778518 0.326971 0.457808 K\n0.165750 0.827606 0.607430 K\n0.313703 0.592428 0.017907 K\n0.587327 0.495446 0.457865 K\n0.997606 0.997606 0.582793 K\n0.827606 0.165750 0.607430 K\n0.495446 0.587327 0.457865 K\n0.208331 0.674285 0.010827 K\n0.326971 0.778518 0.457808 K\n0.674285 0.208331 0.010827 K\n0.083575 0.914526 0.879593 K\n0.681211 0.406215 0.473722 K\n0.592428 0.313703 0.017907 K\n0.502803 0.409675 0.000414 K\n0.409675 0.502803 0.000414 K\n0.406215 0.681211 0.473722 K\n0.998906 0.998906 0.074576 Fe\n0.819230 0.178012 0.085321 Fe\n0.178012 0.819230 0.085321 Fe\n0.909456 0.088728 0.388881 Fe\n0.088728 0.909456 0.388881 Fe\n0.359464 0.173611 0.408697 O\n0.125648 0.868371 0.195868 O\n0.825659 0.639876 0.673496 O\n0.173611 0.359464 0.408697 O\n0.543180 0.916423 0.066484 O\n0.639876 0.825659 0.673496 O\n0.868371 0.125648 0.195868 O\n0.729799 0.729799 0.057022 O\n0.783674 0.210178 0.299617 O\n0.082545 0.454157 0.803259 O\n0.916423 0.543180 0.066484 O\n0.210178 0.783674 0.299617 O\n0.454157 0.082545 0.803259 O\n0.956048 0.042054 0.244672 O\n0.265663 0.265663 0.790217 O\n0.042054 0.956048 0.244672 O\n",
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{
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{
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{
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"structure_string": "Nd1 Fe5 Bi4 O15\n1.0\n-3.608351 -1.039789 0.028906\n5.603322 21.349689 -0.426801\n0.031056 0.070240 -4.893659\nNd Fe Bi O\n1 5 4 15\ndirect\n0.604052 0.195777 0.026639 Nd\n0.806931 0.094853 0.483426 Fe\n0.389874 0.289349 0.475044 Fe\n0.000165 0.492174 0.487122 Fe\n0.596450 0.691393 0.482348 Fe\n0.194582 0.890663 0.483200 Fe\n0.000036 0.997333 0.069177 Bi\n0.206331 0.399298 0.067166 Bi\n0.783345 0.598222 0.053835 Bi\n0.378169 0.797696 0.051593 Bi\n0.286078 0.088472 0.339878 O\n0.905940 0.295250 0.331195 O\n0.499341 0.492501 0.337566 O\n0.096670 0.691972 0.333462 O\n0.698404 0.892551 0.331797 O\n0.097439 0.191591 0.343995 O\n0.701724 0.393134 0.338696 O\n0.300397 0.592588 0.337911 O\n0.898920 0.792297 0.338439 O\n0.495678 0.991684 0.335508 O\n0.829824 0.101030 0.864027 O\n0.342323 0.273431 0.852909 O\n0.008628 0.488818 0.864548 O\n0.613592 0.687042 0.861321 O\n0.195105 0.883880 0.860696 O\n",
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{
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"created_at": "2022-09-04T14:43:51.735997Z",
"structure_string": "Rb17 Fe5 O16\n1.0\n18.832365 3.557053 0.000000\n-18.832365 3.557053 0.000000\n0.000000 3.513961 6.199328\nRb Fe O\n17 5 16\ndirect\n0.403726 0.681150 0.053730 Rb\n0.490577 0.583119 0.073210 Rb\n0.316316 0.783207 0.071080 Rb\n0.082375 0.911779 0.192850 Rb\n0.168743 0.831239 0.468325 Rb\n0.318157 0.591577 0.596439 Rb\n0.222871 0.674156 0.615088 Rb\n0.410554 0.501890 0.613648 Rb\n0.681150 0.403726 0.053730 Rb\n0.583119 0.490577 0.073210 Rb\n0.783207 0.316316 0.071080 Rb\n0.911779 0.082375 0.192850 Rb\n0.831239 0.168743 0.468325 Rb\n0.591577 0.318157 0.596439 Rb\n0.674156 0.222871 0.615088 Rb\n0.501890 0.410554 0.613648 Rb\n0.997427 0.997427 0.485301 Rb\n0.996231 0.996231 0.989028 Fe\n0.086043 0.907541 0.689956 Fe\n0.177373 0.820603 0.982806 Fe\n0.907541 0.086043 0.689956 Fe\n0.820603 0.177373 0.982806 Fe\n0.072602 0.442767 0.000509 O\n0.160249 0.344144 0.416714 O\n0.442767 0.072602 0.000509 O\n0.253410 0.253410 0.006920 O\n0.557334 0.926086 0.255590 O\n0.213575 0.787603 0.784103 O\n0.040001 0.953306 0.830495 O\n0.129006 0.870506 0.866615 O\n0.344144 0.160249 0.416714 O\n0.648425 0.832735 0.670782 O\n0.926086 0.557334 0.255590 O\n0.739597 0.739597 0.261368 O\n0.787603 0.213575 0.784103 O\n0.953306 0.040001 0.830495 O\n0.870506 0.129006 0.866615 O\n0.832735 0.648425 0.670782 O\n",
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}