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{
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{
"id": "mp-1978268",
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"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
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"volume": 428.40603182554,
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"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
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"spacegroup": 2
},
{
"id": "mp-1047618",
"created_at": "2022-09-04T14:39:05.191089Z",
"structure_string": "V4 O8\n1.0\n1.488171 -4.727870 0.000000\n1.488171 4.727870 0.000000\n0.000000 0.000000 9.907757\nV O\n4 8\ndirect\n0.135457 0.864543 0.075761 V\n0.864543 0.135457 0.924239 V\n0.135457 0.864543 0.424239 V\n0.864543 0.135457 0.575761 V\n0.764067 0.235933 0.398749 O\n0.235933 0.764067 0.601251 O\n0.235933 0.764067 0.898749 O\n0.764067 0.235933 0.101251 O\n0.075771 0.924229 0.250000 O\n0.924229 0.075771 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "V4 O8",
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"spacegroup": 63
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{
"id": "mp-756673",
"created_at": "2022-09-04T14:39:06.715939Z",
"structure_string": "Li9 Cr5 Si2 O16\n1.0\n11.549264 0.000000 0.000000\n0.000000 5.050630 0.000000\n0.000000 1.673960 4.784219\nLi Cr Si O\n9 5 2 16\ndirect\n0.382515 0.000000 0.000000 Li\n0.123920 0.000000 0.000000 Li\n0.257387 0.500000 0.000000 Li\n0.876080 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.617485 0.000000 0.000000 Li\n0.742613 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.259267 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.129932 0.500000 0.500000 Cr\n0.740733 0.000000 0.500000 Cr\n0.870068 0.500000 0.500000 Cr\n0.382984 0.500000 0.500000 Si\n0.617016 0.500000 0.500000 Si\n0.374588 0.722292 0.712294 O\n0.127740 0.758922 0.728437 O\n0.265167 0.730331 0.281363 O\n0.000000 0.739051 0.272397 O\n0.265167 0.269669 0.718637 O\n0.872260 0.758922 0.728437 O\n0.374588 0.277708 0.287706 O\n0.000000 0.260949 0.727603 O\n0.625412 0.722292 0.712294 O\n0.734833 0.730331 0.281363 O\n0.127740 0.241078 0.271563 O\n0.872260 0.241078 0.271563 O\n0.734833 0.269669 0.718637 O\n0.500000 0.706550 0.285952 O\n0.625412 0.277708 0.287706 O\n0.500000 0.293450 0.714048 O\n",
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"elements": [
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"density_atomic": 0.11466716201727595,
"volume": 279.06856188852765,
"volume_molar": 5.251844254323391,
"formula_full": "Li9 Cr5 Si2 O16",
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"spacegroup": 10
},
{
"id": "mp-1216377",
"created_at": "2022-09-04T14:39:05.169598Z",
"structure_string": "V2 Cr2 Cu2 S8\n1.0\n-3.426660 3.540118 4.957578\n3.426660 -3.540118 4.957578\n3.426660 3.540118 -4.957578\nV Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.623032 0.373032 0.250000 Cu\n0.376968 0.626968 0.750000 Cu\n0.229893 0.242390 0.987503 S\n0.754887 0.242390 0.512497 S\n0.759411 0.243781 0.984370 S\n0.759411 0.775041 0.515630 S\n0.770107 0.757610 0.012497 S\n0.245113 0.757610 0.487503 S\n0.240589 0.756219 0.015630 S\n0.240589 0.224959 0.484370 S\n",
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"density": 4.06916383781433,
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"formula_full": "V2 Cr2 Cu2 S8",
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"energy": -92.59398525,
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{
"id": "mp-755810",
"created_at": "2022-09-04T14:39:06.726537Z",
"structure_string": "Eu1 Zr4 O9\n1.0\n-1.791094 2.626238 9.536235\n1.791094 -2.626238 9.536235\n1.791094 2.626238 -9.536235\nEu Zr O\n1 4 9\ndirect\n0.465674 0.500000 0.965674 Eu\n0.721786 0.696369 0.025417 Zr\n0.915230 0.888400 0.026830 Zr\n0.329047 0.303631 0.025417 Zr\n0.138430 0.111600 0.026830 Zr\n0.671928 0.400881 0.271047 O\n0.569901 0.799718 0.770184 O\n0.870166 0.599119 0.271047 O\n0.068110 0.796872 0.271237 O\n0.970466 0.200282 0.770184 O\n0.155254 0.389963 0.765291 O\n0.375328 0.610037 0.765291 O\n0.474365 0.203128 0.271237 O\n0.132106 0.000000 0.132106 O\n",
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{
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"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n6.632068 0.000000 0.000000\n0.000000 5.026363 0.000000\n0.000000 0.663656 8.436365\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.277051 0.246060 0.263200 Li\n0.722949 0.246060 0.263200 Li\n0.776016 0.752262 0.733968 Li\n0.223984 0.752262 0.733968 Li\n0.000000 0.234387 0.903040 Li\n0.000000 0.784503 0.342159 Mn\n0.500000 0.212835 0.664757 Mn\n0.500000 0.734681 0.419016 P\n0.000000 0.277072 0.588147 P\n0.000000 0.704137 0.036754 C\n0.500000 0.289985 0.953442 C\n0.000000 0.950382 0.069356 O\n0.500000 0.326552 0.099088 O\n0.000000 0.516210 0.152178 O\n0.312333 0.837628 0.327205 O\n0.687667 0.837628 0.327205 O\n0.000000 0.187439 0.417613 O\n0.500000 0.418209 0.442472 O\n0.000000 0.588962 0.576653 O\n0.500000 0.831693 0.590761 O\n0.182455 0.169285 0.688879 O\n0.817545 0.169285 0.688879 O\n0.500000 0.485824 0.839973 O\n0.000000 0.636517 0.891439 O\n0.500000 0.054574 0.897489 O\n",
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"formula_full": "Li5 Mn2 P2 C2 O14",
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{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
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"formula_full": "Mo8 N12 O16 F20",
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{
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"formula_full": "Li6 Fe4 P6 O24",
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},
{
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"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
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"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
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{
"id": "mp-755400",
"created_at": "2022-09-04T14:39:06.080887Z",
"structure_string": "Li8 Fe1 O5 F1\n1.0\n5.395117 0.000000 0.000000\n-2.465291 4.856965 0.000000\n-2.532022 -1.395559 5.174006\nLi Fe O F\n8 1 5 1\ndirect\n0.244979 0.474113 0.355694 Li\n0.126799 0.233000 0.658416 Li\n0.403375 0.894870 0.636084 Li\n0.721239 0.345617 0.016058 Li\n0.297623 0.675364 0.968980 Li\n0.579778 0.095598 0.346050 Li\n0.901292 0.795093 0.369498 Li\n0.756811 0.515647 0.648359 Li\n0.932531 0.948091 0.968346 Fe\n0.510022 0.600918 0.762118 O\n0.869536 0.102039 0.240753 O\n0.160046 0.768459 0.232868 O\n0.830877 0.222242 0.761842 O\n0.127856 0.899701 0.758109 O\n0.537234 0.429248 0.276826 F\n",
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],
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"volume": 135.57910705543512,
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"formula_full": "Li8 Fe1 O5 F1",
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{
"id": "mp-756652",
"created_at": "2022-09-04T14:39:07.381075Z",
"structure_string": "Co4 P4 O16\n1.0\n5.737084 0.000000 0.000000\n1.158417 6.325419 0.000000\n1.763449 2.310940 8.790196\nCo P O\n4 4 16\ndirect\n0.328197 0.898685 0.805262 Co\n0.789931 0.174133 0.562041 Co\n0.210069 0.825867 0.437959 Co\n0.671803 0.101315 0.194738 Co\n0.816416 0.875816 0.894411 P\n0.668350 0.722931 0.513358 P\n0.331650 0.277069 0.486642 P\n0.183584 0.124184 0.105589 P\n0.629453 0.755828 0.862190 O\n0.070705 0.738230 0.879969 O\n0.249621 0.074548 0.951487 O\n0.842961 0.090812 0.762023 O\n0.858443 0.851230 0.539901 O\n0.417245 0.768063 0.610567 O\n0.761270 0.483759 0.543647 O\n0.393509 0.177013 0.651767 O\n0.606491 0.822987 0.348233 O\n0.238730 0.516241 0.456353 O\n0.582755 0.231937 0.389433 O\n0.141557 0.148770 0.460099 O\n0.157039 0.909188 0.237977 O\n0.750379 0.925452 0.048513 O\n0.929295 0.261770 0.120031 O\n0.370547 0.244172 0.137810 O\n",
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]
}