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{
"id": "mp-555845",
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"structure_string": "Ba2 Li2 Zr4 F22\n1.0\n-4.168761 4.168761 5.728018\n4.168761 -4.168761 5.728018\n4.168761 4.168761 -5.728018\nBa Li Zr F\n2 2 4 22\ndirect\n0.193244 0.193244 0.000000 Ba\n0.806756 0.806756 0.000000 Ba\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.636535 0.215021 0.851556 Zr\n0.784979 0.636535 0.421515 Zr\n0.363465 0.784979 0.148444 Zr\n0.215021 0.363465 0.578485 Zr\n0.809549 0.531712 0.132465 F\n0.813984 0.878806 0.692790 F\n0.052400 0.838114 0.563887 F\n0.161886 0.725773 0.214285 F\n0.531712 0.399247 0.722162 F\n0.677084 0.809549 0.277838 F\n0.488512 0.052400 0.214285 F\n0.600753 0.322916 0.132465 F\n0.511488 0.947600 0.785715 F\n0.121194 0.813984 0.935178 F\n0.500000 0.000000 0.500000 F\n0.878806 0.186016 0.064822 F\n0.947600 0.161886 0.436113 F\n0.468288 0.600753 0.277838 F\n0.399247 0.677084 0.867535 F\n0.190451 0.468288 0.867535 F\n0.322916 0.190451 0.722162 F\n0.838114 0.274227 0.785715 F\n0.000000 0.500000 0.500000 F\n0.725773 0.511488 0.563887 F\n0.186016 0.121194 0.307210 F\n0.274227 0.488512 0.436113 F\n",
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{
"id": "mp-756572",
"created_at": "2022-09-04T14:43:50.755306Z",
"structure_string": "Li1 V1 Te2 W1 O12\n1.0\n5.138040 0.000000 0.000000\n0.003329 5.286143 0.000000\n0.018612 0.358189 7.380095\nLi V Te W O\n1 1 2 1 12\ndirect\n0.499460 0.051331 0.287037 Li\n0.491552 0.490907 0.509007 V\n0.501966 0.494837 0.998846 Te\n0.992557 0.991922 0.495285 Te\n0.005431 0.993556 0.990702 W\n0.696271 0.792386 0.434410 O\n0.892149 0.989089 0.747032 O\n0.687310 0.177766 0.055025 O\n0.786234 0.287675 0.438981 O\n0.191643 0.302944 0.939964 O\n0.606639 0.485578 0.745431 O\n0.395520 0.491610 0.244998 O\n0.811190 0.688274 0.048255 O\n0.207073 0.689533 0.546632 O\n0.313347 0.805128 0.940906 O\n0.119261 0.993912 0.244328 O\n0.302396 0.187953 0.540360 O\n",
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],
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"formula_full": "Li1 V1 Te2 W1 O12",
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"updated_at": "2021-11-28T01:36:21.300000Z",
"spacegroup": 1
},
{
"id": "mp-756633",
"created_at": "2022-09-04T14:43:50.860657Z",
"structure_string": "Li12 Bi4 O12\n1.0\n-4.473815 4.473815 4.473815\n4.473815 -4.473815 4.473815\n4.473815 4.473815 -4.473815\nLi Bi O\n12 4 12\ndirect\n0.707594 0.463498 0.000000 Li\n0.707594 0.000000 0.463498 Li\n0.755904 0.292406 0.292406 Li\n0.536502 0.536502 0.244096 Li\n0.536502 0.244096 0.536502 Li\n0.463498 0.707594 0.000000 Li\n0.463498 0.000000 0.707594 Li\n0.292406 0.292406 0.755904 Li\n0.292406 0.755904 0.292406 Li\n0.244096 0.536502 0.536502 Li\n0.000000 0.707594 0.463498 Li\n0.000000 0.463498 0.707594 Li\n0.281491 0.000000 0.000000 Bi\n0.000000 0.281491 0.000000 Bi\n0.000000 0.000000 0.281491 Bi\n0.718509 0.718509 0.718509 Bi\n0.500957 0.244677 0.000000 O\n0.500957 0.000000 0.244677 O\n0.755323 0.256280 0.755323 O\n0.755323 0.755323 0.256280 O\n0.244677 0.500957 0.000000 O\n0.244677 0.000000 0.500957 O\n0.743720 0.499043 0.499043 O\n0.000000 0.500957 0.244677 O\n0.000000 0.244677 0.500957 O\n0.499043 0.743720 0.499043 O\n0.499043 0.499043 0.743720 O\n0.256280 0.755323 0.755323 O\n",
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},
{
"id": "mp-1652820",
"created_at": "2022-09-04T14:43:51.007109Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.917419 -0.051693 2.004247\n1.562066 7.373373 2.107729\n-0.091684 -0.083616 6.063907\nLi Mn O\n7 5 12\ndirect\n0.507566 0.158580 0.823320 Li\n0.482614 0.488146 0.987211 Li\n0.491676 0.844121 0.173168 Li\n0.524607 0.168808 0.358221 Li\n0.497041 0.495656 0.499150 Li\n0.493925 0.838141 0.653011 Li\n0.995222 0.002134 0.497795 Li\n0.000155 0.000032 0.999319 Mn\n0.999841 0.671284 0.834935 Mn\n0.000677 0.328551 0.169963 Mn\n0.005110 0.670339 0.340387 Mn\n0.994974 0.327626 0.659884 Mn\n0.232946 0.086156 0.679830 O\n0.226944 0.427409 0.849278 O\n0.238589 0.760685 0.021867 O\n0.207316 0.084234 0.140311 O\n0.236228 0.426422 0.346920 O\n0.211724 0.738348 0.498110 O\n0.762288 0.239382 0.981097 O\n0.802129 0.588099 0.177090 O\n0.768500 0.906438 0.320609 O\n0.761457 0.254865 0.480469 O\n0.766076 0.580688 0.653758 O\n0.792396 0.913856 0.854297 O\n",
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"density_atomic": 0.10795039523817995,
"volume": 222.32433653482047,
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"formula_full": "Li7 Mn5 O12",
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"formula_anonymous": "A5B7C12",
"energy": -169.8849914,
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{
"id": "mp-1215373",
"created_at": "2022-09-04T14:43:51.052915Z",
"structure_string": "Zr4 H32 C8 S4 O8 F16\n1.0\n4.027371 -6.838014 0.000000\n4.027371 6.838014 0.000000\n0.000000 0.000000 15.744451\nZr H C S O F\n4 32 8 4 8 16\ndirect\n0.526357 0.468037 0.886247 Zr\n0.468037 0.526357 0.113753 Zr\n0.968037 0.026357 0.386247 Zr\n0.026357 0.968037 0.613753 Zr\n0.808410 0.208047 0.065852 H\n0.208047 0.808410 0.934148 H\n0.708047 0.308410 0.565852 H\n0.308410 0.708047 0.434148 H\n0.769823 0.012453 0.995521 H\n0.012453 0.769823 0.004479 H\n0.512453 0.269823 0.495521 H\n0.269823 0.512453 0.504479 H\n0.201235 0.011827 0.979320 H\n0.011827 0.201235 0.020680 H\n0.511827 0.701235 0.479320 H\n0.701235 0.511827 0.520680 H\n0.805015 0.214849 0.780231 H\n0.214849 0.805015 0.219769 H\n0.714849 0.305015 0.280231 H\n0.305015 0.714849 0.719769 H\n0.768434 0.017546 0.848772 H\n0.017546 0.768434 0.151228 H\n0.517546 0.268434 0.348772 H\n0.268434 0.517546 0.651228 H\n0.206475 0.009401 0.176774 H\n0.009401 0.206475 0.823226 H\n0.509401 0.706475 0.676774 H\n0.706475 0.509401 0.323226 H\n0.458865 0.337062 0.711732 H\n0.337062 0.458865 0.288268 H\n0.837062 0.958865 0.211732 H\n0.958865 0.837062 0.788268 H\n0.538975 0.662232 0.287492 H\n0.662232 0.538975 0.712508 H\n0.162232 0.038975 0.787492 H\n0.038975 0.162232 0.212508 H\n0.859456 0.171098 0.835200 C\n0.171098 0.859456 0.164800 C\n0.671098 0.359456 0.335200 C\n0.359456 0.671098 0.664800 C\n0.861094 0.165602 0.009902 C\n0.165602 0.861094 0.990098 C\n0.665602 0.361094 0.509902 C\n0.361094 0.665602 0.490098 C\n0.861212 0.313856 0.923801 S\n0.313856 0.861212 0.076199 S\n0.813856 0.361212 0.423801 S\n0.361212 0.813856 0.576199 S\n0.655316 0.290487 0.924245 O\n0.290487 0.655316 0.075755 O\n0.790487 0.155316 0.424245 O\n0.155316 0.790487 0.575755 O\n0.566831 0.430735 0.747922 O\n0.430735 0.566831 0.252078 O\n0.930735 0.066831 0.247922 O\n0.066831 0.930735 0.752078 O\n0.645287 0.645287 0.000000 F\n0.145287 0.145287 0.500000 F\n0.349145 0.349145 0.000000 F\n0.849145 0.849145 0.500000 F\n0.296147 0.211729 0.848226 F\n0.211729 0.296147 0.151774 F\n0.711729 0.796147 0.348226 F\n0.796147 0.711729 0.651774 F\n0.687473 0.791167 0.148981 F\n0.791167 0.687473 0.851019 F\n0.291167 0.187473 0.648981 F\n0.187473 0.291167 0.351019 F\n0.389707 0.614815 0.861275 F\n0.614815 0.389707 0.138725 F\n0.114815 0.889707 0.361275 F\n0.889707 0.114815 0.638725 F\n",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:22.211000Z",
"spacegroup": 225
},
{
"id": "mp-758180",
"created_at": "2022-09-04T14:43:51.010085Z",
"structure_string": "Cs4 Si12 H4 O28\n1.0\n4.993215 0.000000 0.000000\n0.000000 10.548351 0.000000\n0.000000 0.000000 14.398657\nCs Si H O\n4 12 4 28\ndirect\n0.030627 0.081235 0.749865 Cs\n0.469373 0.918765 0.249865 Cs\n0.530627 0.418765 0.250135 Cs\n0.969373 0.581235 0.750135 Cs\n0.021156 0.916094 0.007790 Si\n0.025830 0.651304 0.107658 Si\n0.102953 0.203843 0.055845 Si\n0.397047 0.796157 0.555845 Si\n0.474170 0.348696 0.607658 Si\n0.478844 0.083906 0.507790 Si\n0.521156 0.583906 0.992210 Si\n0.525830 0.848696 0.892342 Si\n0.602953 0.296157 0.944155 Si\n0.897047 0.703843 0.444155 Si\n0.974170 0.151304 0.392342 Si\n0.978844 0.416094 0.492210 Si\n0.026820 0.695698 0.286822 H\n0.473180 0.304302 0.786822 H\n0.526820 0.804302 0.713178 H\n0.973180 0.195698 0.213178 H\n0.025867 0.259460 0.156927 O\n0.054352 0.805748 0.086479 O\n0.093163 0.750317 0.528819 O\n0.098710 0.619674 0.212258 O\n0.100722 0.047650 0.059555 O\n0.213780 0.889162 0.918148 O\n0.213880 0.576717 0.030030 O\n0.286120 0.423283 0.530030 O\n0.286220 0.110838 0.418148 O\n0.399278 0.952350 0.559555 O\n0.401290 0.380326 0.712258 O\n0.406837 0.249683 0.028819 O\n0.445648 0.194252 0.586479 O\n0.474133 0.740540 0.656927 O\n0.525867 0.240540 0.843073 O\n0.554352 0.694252 0.913521 O\n0.593163 0.749683 0.471181 O\n0.598710 0.880326 0.787742 O\n0.600722 0.452350 0.940445 O\n0.713780 0.610838 0.081852 O\n0.713880 0.923283 0.969970 O\n0.786120 0.076717 0.469970 O\n0.786220 0.389162 0.581852 O\n0.899278 0.547650 0.440445 O\n0.901290 0.119674 0.287742 O\n0.906837 0.250317 0.971181 O\n0.945648 0.305748 0.413521 O\n0.974133 0.759460 0.343073 O\n",
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],
"chemical_system": "Cs-H-O-Si",
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"density_atomic": 0.06329281504328571,
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"formula_full": "Cs4 Si12 H4 O28",
"formula_reduced": "CsSi3HO7",
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"updated_at": "2021-11-28T01:36:18.603000Z",
"spacegroup": 19
},
{
"id": "mp-752938",
"created_at": "2022-09-04T14:43:51.052555Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.167355 -2.698870 0.000000\n5.167355 2.698870 0.000000\n3.757756 0.000000 4.456986\nLi Mn F\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.597497 0.902503 F\n0.402503 0.097497 0.750000 F\n0.097497 0.750000 0.402503 F\n0.902503 0.250000 0.597497 F\n0.597497 0.902503 0.250000 F\n0.750000 0.402503 0.097497 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-Li-Mn",
"density": 3.175743147147818,
"density_atomic": 0.08044118686881198,
"volume": 124.314426343666,
"volume_molar": 7.486389739402089,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.74343016,
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"updated_at": "2021-11-28T01:36:23.554000Z",
"spacegroup": 167
}
]
}