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{
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"structure_string": "Li8 Mn12 F32\n1.0\n11.830554 0.000000 0.000000\n0.000000 6.705961 0.000000\n0.000000 1.068431 8.863869\nLi Mn F\n8 12 32\ndirect\n0.613578 0.106573 0.069772 Li\n0.886422 0.606573 0.069772 Li\n0.422803 0.305073 0.403856 Li\n0.077197 0.805073 0.403856 Li\n0.922803 0.194927 0.596144 Li\n0.577197 0.694927 0.596144 Li\n0.113578 0.393427 0.930228 Li\n0.386422 0.893427 0.930228 Li\n0.391834 0.356719 0.062679 Mn\n0.108166 0.856719 0.062679 Mn\n0.090603 0.319921 0.265866 Mn\n0.409397 0.819921 0.265866 Mn\n0.696863 0.354819 0.342779 Mn\n0.803137 0.854819 0.342779 Mn\n0.196863 0.145181 0.657221 Mn\n0.303137 0.645181 0.657221 Mn\n0.590603 0.180079 0.734134 Mn\n0.909397 0.680079 0.734134 Mn\n0.891834 0.143281 0.937321 Mn\n0.608166 0.643281 0.937321 Mn\n0.582794 0.386881 0.100455 F\n0.215833 0.363702 0.095795 F\n0.956134 0.340477 0.093651 F\n0.917206 0.886881 0.100455 F\n0.284167 0.863702 0.095795 F\n0.543866 0.840477 0.093651 F\n0.718044 0.089701 0.223928 F\n0.095183 0.021048 0.253277 F\n0.781956 0.589701 0.223928 F\n0.415391 0.125301 0.256460 F\n0.404817 0.521048 0.253277 F\n0.084609 0.625301 0.256460 F\n0.806585 0.153918 0.469780 F\n0.566540 0.256726 0.495550 F\n0.693415 0.653918 0.469780 F\n0.933460 0.756726 0.495550 F\n0.066540 0.243274 0.504450 F\n0.306585 0.346082 0.530220 F\n0.433460 0.743274 0.504450 F\n0.193415 0.846082 0.530220 F\n0.915391 0.374699 0.743540 F\n0.595183 0.478952 0.746723 F\n0.584609 0.874699 0.743540 F\n0.218044 0.410299 0.776072 F\n0.904817 0.978952 0.746723 F\n0.281956 0.910299 0.776072 F\n0.456134 0.159523 0.906349 F\n0.715833 0.136298 0.904205 F\n0.082794 0.113119 0.899545 F\n0.043866 0.659523 0.906349 F\n0.784167 0.636298 0.904205 F\n0.417206 0.613119 0.899545 F\n",
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"formula_full": "Li8 Mn12 F32",
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},
{
"id": "mp-504149",
"created_at": "2022-09-04T14:45:59.835069Z",
"structure_string": "Fe12 P12 O48\n1.0\n8.510179 0.000000 0.000000\n0.000000 9.112037 0.000000\n0.000000 9.100635 15.830996\nFe P O\n12 12 48\ndirect\n0.792669 0.843816 0.594554 Fe\n0.709412 0.474845 0.422983 Fe\n0.290588 0.525155 0.577017 Fe\n0.707331 0.843816 0.094554 Fe\n0.288575 0.815152 0.761394 Fe\n0.711425 0.184848 0.238606 Fe\n0.211425 0.815152 0.261394 Fe\n0.207331 0.156184 0.405446 Fe\n0.788575 0.184848 0.738606 Fe\n0.790588 0.474845 0.922983 Fe\n0.292669 0.156184 0.905446 Fe\n0.209412 0.525155 0.077017 Fe\n0.328115 0.840485 0.090599 P\n0.666031 0.818744 0.764904 P\n0.828115 0.159515 0.409401 P\n0.830379 0.525625 0.080771 P\n0.333969 0.181256 0.235096 P\n0.330379 0.474375 0.419229 P\n0.169621 0.474375 0.919229 P\n0.671885 0.159515 0.909401 P\n0.171885 0.840485 0.590599 P\n0.669621 0.525625 0.580771 P\n0.166031 0.181256 0.735096 P\n0.833969 0.818744 0.264904 P\n0.164483 0.120900 0.830886 O\n0.498400 0.399906 0.443134 O\n0.737746 0.957101 0.779847 O\n0.158813 0.664963 0.851827 O\n0.502920 0.219500 0.199461 O\n0.997080 0.219500 0.699461 O\n0.005386 0.882421 0.609550 O\n0.234056 0.344128 0.188330 O\n0.734056 0.655872 0.311670 O\n0.658813 0.335037 0.648173 O\n0.248391 0.002570 0.020085 O\n0.994614 0.117579 0.390450 O\n0.737266 0.619667 0.117570 O\n0.501600 0.600094 0.556866 O\n0.505386 0.117579 0.890450 O\n0.243461 0.453689 0.498412 O\n0.664483 0.879100 0.669114 O\n0.341187 0.664963 0.351827 O\n0.762254 0.957101 0.279847 O\n0.226972 0.769590 0.171526 O\n0.841187 0.335037 0.148173 O\n0.001600 0.399906 0.943134 O\n0.262254 0.042899 0.220153 O\n0.726972 0.230410 0.328474 O\n0.251609 0.002570 0.520085 O\n0.839979 0.293905 0.437531 O\n0.835517 0.879100 0.169114 O\n0.256539 0.453689 0.998412 O\n0.237266 0.380333 0.382430 O\n0.273028 0.769590 0.671526 O\n0.748391 0.997430 0.479915 O\n0.002920 0.780500 0.300539 O\n0.756539 0.546311 0.501588 O\n0.160021 0.706095 0.562469 O\n0.265944 0.344128 0.688330 O\n0.762734 0.619667 0.617570 O\n0.237746 0.042899 0.720153 O\n0.751609 0.997430 0.979915 O\n0.765944 0.655872 0.811670 O\n0.494614 0.882421 0.109550 O\n0.660021 0.293905 0.937531 O\n0.335517 0.120900 0.330886 O\n0.262734 0.380333 0.882430 O\n0.773028 0.230410 0.828474 O\n0.497080 0.780500 0.800539 O\n0.998400 0.600094 0.056866 O\n0.743461 0.546311 0.001588 O\n0.339979 0.706095 0.062469 O\n",
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{
"id": "mp-774361",
"created_at": "2022-09-04T14:45:31.021758Z",
"structure_string": "Li8 Mn12 F32\n1.0\n8.841973 0.000000 0.000000\n0.000000 8.841973 0.000000\n0.000000 0.000000 8.841973\nLi Mn F\n8 12 32\ndirect\n0.985716 0.985716 0.985716 Li\n0.014284 0.485716 0.514284 Li\n0.264284 0.264284 0.264284 Li\n0.235716 0.735716 0.764284 Li\n0.514284 0.014284 0.485716 Li\n0.485716 0.514284 0.014284 Li\n0.764284 0.235716 0.735716 Li\n0.735716 0.764284 0.235716 Li\n0.149991 0.100009 0.625000 Mn\n0.100009 0.625000 0.149991 Mn\n0.125000 0.350009 0.899991 Mn\n0.399991 0.375000 0.649991 Mn\n0.375000 0.649991 0.399991 Mn\n0.350009 0.899991 0.125000 Mn\n0.625000 0.149991 0.100009 Mn\n0.649991 0.399991 0.375000 Mn\n0.600009 0.875000 0.850009 Mn\n0.899991 0.125000 0.350009 Mn\n0.850009 0.600009 0.875000 Mn\n0.875000 0.850009 0.600009 Mn\n0.132696 0.141253 0.385676 F\n0.141253 0.385676 0.132696 F\n0.108747 0.117304 0.864324 F\n0.117304 0.864324 0.108747 F\n0.147088 0.352912 0.647088 F\n0.135676 0.608747 0.382696 F\n0.102912 0.602912 0.897088 F\n0.114324 0.867304 0.641253 F\n0.385676 0.132696 0.141253 F\n0.382696 0.135676 0.608747 F\n0.397088 0.397088 0.397088 F\n0.364324 0.391253 0.882696 F\n0.352912 0.647088 0.147088 F\n0.391253 0.882696 0.364324 F\n0.358747 0.614324 0.632696 F\n0.367304 0.858747 0.885676 F\n0.647088 0.147088 0.352912 F\n0.608747 0.382696 0.135676 F\n0.632696 0.358747 0.614324 F\n0.614324 0.632696 0.358747 F\n0.641253 0.114324 0.867304 F\n0.617304 0.635676 0.891253 F\n0.602912 0.897088 0.102912 F\n0.635676 0.891253 0.617304 F\n0.864324 0.108747 0.117304 F\n0.897088 0.102912 0.602912 F\n0.882696 0.364324 0.391253 F\n0.867304 0.641253 0.114324 F\n0.891253 0.617304 0.635676 F\n0.885676 0.367304 0.858747 F\n0.858747 0.885676 0.367304 F\n0.852912 0.852912 0.852912 F\n",
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{
"id": "mp-695057",
"created_at": "2022-09-04T14:39:46.669845Z",
"structure_string": "Sr16 Nd4 Fe10 Mo10 O60\n1.0\n5.660719 0.000000 0.000000\n0.000000 5.697132 0.000000\n0.000000 5.599307 39.963588\nSr Nd Fe Mo O\n16 4 10 10 60\ndirect\n0.482414 0.760333 0.748955 Sr\n0.487519 0.561259 0.950997 Sr\n0.484642 0.351839 0.149296 Sr\n0.492505 0.952517 0.548878 Sr\n0.007495 0.952517 0.048878 Sr\n0.017586 0.760333 0.248955 Sr\n0.012481 0.561259 0.450997 Sr\n0.015358 0.351839 0.649296 Sr\n0.992505 0.047483 0.951122 Sr\n0.982414 0.239667 0.751045 Sr\n0.984642 0.648161 0.350704 Sr\n0.987519 0.438741 0.549003 Sr\n0.515358 0.648161 0.850704 Sr\n0.507495 0.047483 0.451122 Sr\n0.517586 0.239667 0.251045 Sr\n0.512481 0.438741 0.049003 Sr\n0.479004 0.160572 0.351363 Nd\n0.020996 0.160572 0.851363 Nd\n0.979004 0.839428 0.148637 Nd\n0.520996 0.839428 0.648637 Nd\n0.500657 0.395257 0.599634 Fe\n0.999966 0.799447 0.700089 Fe\n0.000657 0.604743 0.900366 Fe\n0.000034 0.200553 0.299911 Fe\n0.999343 0.395257 0.099634 Fe\n0.000000 0.000000 0.500000 Fe\n0.499966 0.200553 0.799911 Fe\n0.499343 0.604743 0.400366 Fe\n0.500034 0.799447 0.200089 Fe\n0.500000 0.000000 0.000000 Fe\n0.498430 0.299531 0.699555 Mo\n0.501991 0.101805 0.899973 Mo\n0.498009 0.898195 0.100027 Mo\n0.501570 0.700469 0.300445 Mo\n0.500000 0.500000 0.500000 Mo\n0.998430 0.700469 0.800445 Mo\n0.000000 0.500000 0.000000 Mo\n0.001570 0.299531 0.199555 Mo\n0.001991 0.898195 0.600027 Mo\n0.998009 0.101805 0.399973 Mo\n0.505569 0.318474 0.749907 O\n0.501976 0.124108 0.946280 O\n0.510688 0.909328 0.148726 O\n0.507086 0.741717 0.349952 O\n0.506544 0.509871 0.550706 O\n0.234375 0.864054 0.905467 O\n0.247179 0.452890 0.309543 O\n0.227156 0.658746 0.109360 O\n0.232550 0.069246 0.706315 O\n0.250290 0.268631 0.505996 O\n0.235073 0.978242 0.794183 O\n0.246165 0.368339 0.390370 O\n0.239052 0.768021 0.993873 O\n0.228003 0.593655 0.190137 O\n0.236473 0.166305 0.593694 O\n0.271997 0.593655 0.690137 O\n0.253835 0.368339 0.890370 O\n0.263527 0.166305 0.093694 O\n0.264927 0.978242 0.294183 O\n0.260948 0.768021 0.493873 O\n0.249710 0.268631 0.005996 O\n0.252821 0.452890 0.809543 O\n0.265625 0.864054 0.405467 O\n0.267450 0.069246 0.206315 O\n0.272844 0.658746 0.609360 O\n0.989312 0.909328 0.648726 O\n0.994431 0.318474 0.249907 O\n0.992914 0.741717 0.849952 O\n0.993456 0.509871 0.050706 O\n0.998024 0.124108 0.446280 O\n0.007086 0.258283 0.150048 O\n0.006544 0.490129 0.949294 O\n0.010688 0.090672 0.351274 O\n0.001976 0.875892 0.553720 O\n0.005569 0.681526 0.750093 O\n0.732550 0.930754 0.793685 O\n0.727156 0.341254 0.390640 O\n0.747179 0.547110 0.190457 O\n0.750290 0.731369 0.994004 O\n0.734375 0.135946 0.594533 O\n0.736473 0.833695 0.906306 O\n0.728003 0.406345 0.309863 O\n0.746165 0.631661 0.109630 O\n0.735073 0.021758 0.705817 O\n0.739052 0.231979 0.506127 O\n0.771997 0.406345 0.809863 O\n0.763527 0.833695 0.406306 O\n0.764927 0.021758 0.205817 O\n0.760948 0.231979 0.006127 O\n0.753835 0.631661 0.609630 O\n0.772844 0.341254 0.890640 O\n0.752821 0.547110 0.690457 O\n0.767450 0.930754 0.293685 O\n0.765625 0.135946 0.094533 O\n0.749710 0.731369 0.494004 O\n0.498024 0.875892 0.053720 O\n0.489312 0.090672 0.851274 O\n0.493456 0.490129 0.449294 O\n0.494431 0.681526 0.250093 O\n0.492914 0.258283 0.650048 O\n",
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"formula_full": "Sr16 Nd4 Fe10 Mo10 O60",
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{
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"id": "mp-867892",
"created_at": "2022-09-04T14:44:26.803559Z",
"structure_string": "Li15 Mn15 Si1 O32\n1.0\n8.343714 0.000000 0.000000\n-0.098631 8.427417 0.000000\n-0.028776 -0.003877 8.472087\nLi Mn Si O\n15 15 1 32\ndirect\n0.740281 0.127577 0.127210 Li\n0.018111 0.391768 0.127438 Li\n0.744770 0.617363 0.123379 Li\n0.255238 0.385982 0.369374 Li\n0.500272 0.118618 0.369538 Li\n0.251422 0.871362 0.380553 Li\n0.485963 0.622890 0.367582 Li\n0.999887 0.379380 0.620640 Li\n0.747069 0.122555 0.625095 Li\n0.000837 0.874308 0.635797 Li\n0.749412 0.628273 0.627585 Li\n0.500277 0.122303 0.881867 Li\n0.256897 0.381339 0.878277 Li\n0.485727 0.620631 0.884313 Li\n0.252758 0.874413 0.871721 Li\n0.250004 0.129508 0.126257 Mn\n0.491894 0.380148 0.126056 Mn\n0.466848 0.841911 0.126768 Mn\n0.745189 0.378239 0.374578 Mn\n0.749218 0.871591 0.371393 Mn\n0.005398 0.623751 0.370740 Mn\n0.002011 0.129583 0.378768 Mn\n0.496818 0.873715 0.627527 Mn\n0.504018 0.375856 0.623702 Mn\n0.251414 0.125034 0.624307 Mn\n0.246850 0.625458 0.626738 Mn\n0.998696 0.134731 0.873710 Mn\n0.011161 0.620930 0.874630 Mn\n0.746764 0.873114 0.880200 Mn\n0.752912 0.376526 0.876354 Mn\n0.004949 0.867734 0.120655 Si\n0.505144 0.606660 0.125578 O\n0.215745 0.896820 0.122058 O\n0.787930 0.880667 0.113519 O\n0.004826 0.660679 0.108030 O\n0.010730 0.105956 0.139557 O\n0.733007 0.371245 0.141366 O\n0.257006 0.353741 0.124671 O\n0.479831 0.132276 0.125290 O\n0.769766 0.638945 0.377104 O\n0.993758 0.863059 0.338192 O\n0.516881 0.871048 0.365367 O\n0.233182 0.626412 0.400077 O\n0.235667 0.125922 0.385421 O\n0.511272 0.373437 0.389401 O\n0.984138 0.390215 0.370973 O\n0.768049 0.108428 0.378252 O\n0.255675 0.887550 0.625670 O\n0.482896 0.640375 0.625251 O\n0.012079 0.628719 0.638642 O\n0.740164 0.875561 0.644943 O\n0.739228 0.375333 0.609825 O\n0.015242 0.123465 0.612544 O\n0.484163 0.109186 0.626467 O\n0.267118 0.362917 0.625042 O\n0.991869 0.893134 0.901206 O\n0.774598 0.609601 0.873835 O\n0.239594 0.626882 0.853102 O\n0.516158 0.871471 0.890125 O\n0.518912 0.374529 0.858908 O\n0.232679 0.127747 0.863455 O\n0.765614 0.140711 0.875290 O\n0.989817 0.365920 0.878888 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 4.092657401086428,
"density_atomic": 0.10575386520422565,
"volume": 595.7229069437614,
"volume_molar": 5.694487618367797,
"formula_full": "Li15 Mn15 Si1 O32",
"formula_reduced": "Li15Mn15SiO32",
"formula_anonymous": "AB15C15D32",
"energy": -467.23514499,
"energy_per_atom": -7.416430872857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.23114499,
"band_gap": 0.2196000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0059498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.287000Z",
"spacegroup": 1
},
{
"id": "mp-1172916",
"created_at": "2022-09-04T14:44:51.536687Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n8.578464 0.023028 -0.046975\n0.010416 7.640487 0.046595\n-0.020341 0.145799 14.857542\nLi Mn P O\n12 12 12 48\ndirect\n0.072989 0.664533 0.408562 Li\n0.074810 0.821917 0.758927 Li\n0.088408 0.661821 0.081365 Li\n0.403679 0.173905 0.418611 Li\n0.418748 0.317286 0.745659 Li\n0.433723 0.161618 0.091465 Li\n0.568963 0.835562 0.907873 Li\n0.575690 0.687059 0.256565 Li\n0.596415 0.829406 0.580830 Li\n0.909298 0.336448 0.920330 Li\n0.923018 0.170654 0.240516 Li\n0.928651 0.337726 0.590463 Li\n0.239458 0.960611 0.922035 Mn\n0.240009 0.036703 0.587387 Mn\n0.234517 0.942756 0.239710 Mn\n0.259601 0.536686 0.914252 Mn\n0.256512 0.437116 0.246488 Mn\n0.264495 0.466571 0.575512 Mn\n0.737115 0.540251 0.422474 Mn\n0.742507 0.556019 0.748987 Mn\n0.736325 0.463374 0.089595 Mn\n0.759421 0.066676 0.758417 Mn\n0.760416 0.968042 0.413935 Mn\n0.761922 0.035366 0.074199 Mn\n0.944121 0.737058 0.588428 P\n0.913710 0.764759 0.232136 P\n0.892523 0.732546 0.926613 P\n0.604431 0.232919 0.576266 P\n0.588310 0.271608 0.266907 P\n0.559803 0.241449 0.913059 P\n0.439103 0.759469 0.087251 P\n0.412681 0.729182 0.733459 P\n0.394696 0.775077 0.423295 P\n0.111136 0.257029 0.073411 P\n0.083974 0.232186 0.769284 P\n0.056685 0.265865 0.410495 P\n0.100716 0.373406 0.841794 O\n0.960904 0.114072 0.370148 O\n0.941271 0.228380 0.039754 O\n0.916477 0.943716 0.180252 O\n0.924340 0.260400 0.718412 O\n0.901173 0.617796 0.162249 O\n0.906846 0.766841 0.486198 O\n0.893281 0.721675 0.821725 O\n0.710024 0.385173 0.543877 O\n0.780135 0.762604 0.302299 O\n0.785743 0.724742 0.639574 O\n0.781377 0.882557 0.954720 O\n0.034750 0.562574 0.601802 O\n0.040701 0.887585 0.629180 O\n0.062875 0.764036 0.959816 O\n0.075301 0.050265 0.818147 O\n0.074322 0.745220 0.282218 O\n0.965786 0.439821 0.396425 O\n0.093589 0.236928 0.512809 O\n0.113300 0.250658 0.179264 O\n0.171151 0.438982 0.042597 O\n0.218159 0.234823 0.699515 O\n0.215339 0.278832 0.359570 O\n0.223933 0.113864 0.040062 O\n0.290016 0.621640 0.455475 O\n0.278884 0.744168 0.803908 O\n0.279575 0.762883 0.137511 O\n0.330779 0.947936 0.460837 O\n0.392296 0.787851 0.318160 O\n0.403229 0.738939 0.984754 O\n0.404203 0.872179 0.659108 O\n0.430165 0.253168 0.214242 O\n0.408923 0.547720 0.687690 O\n0.431915 0.261380 0.544058 O\n0.459299 0.393690 0.875461 O\n0.474186 0.066853 0.895312 O\n0.528919 0.932010 0.103385 O\n0.536198 0.606116 0.127270 O\n0.567612 0.745308 0.454685 O\n0.589547 0.453528 0.312137 O\n0.572210 0.745236 0.784871 O\n0.596633 0.129626 0.341576 O\n0.598676 0.258826 0.015445 O\n0.604536 0.223903 0.681832 O\n0.669421 0.058343 0.541207 O\n0.718634 0.243483 0.861653 O\n0.722719 0.256334 0.196975 O\n0.832056 0.556669 0.965278 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2097361291060076,
"density_atomic": 0.08626460207418928,
"volume": 973.7481884835952,
"volume_molar": 6.981010304575264,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -652.93637897,
"energy_per_atom": -7.773052130595238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.94437897,
"band_gap": 2.8914,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0057008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.987000Z",
"spacegroup": 1
}
]
}