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{
"id": "mp-626317",
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"structure_string": "Ca2 H32 O20\n1.0\n6.060477 0.000000 0.000000\n0.156806 6.366505 0.000000\n0.049572 0.436151 11.316787\nCa H O\n2 32 20\ndirect\n0.994399 0.003734 0.514025 Ca\n0.002520 0.002592 0.998671 Ca\n0.738423 0.621198 0.388378 H\n0.985708 0.674191 0.335970 H\n0.083910 0.372788 0.317397 H\n0.300041 0.378400 0.398170 H\n0.409400 0.961068 0.387872 H\n0.378313 0.717279 0.402723 H\n0.686887 0.095824 0.298810 H\n0.622345 0.279625 0.395041 H\n0.291423 0.637651 0.889291 H\n0.074630 0.650098 0.803339 H\n0.956495 0.421736 0.914472 H\n0.710043 0.377645 0.897828 H\n0.731349 0.855893 0.801491 H\n0.621105 0.724979 0.907917 H\n0.369214 0.299821 0.891989 H\n0.426211 0.067061 0.859508 H\n0.161854 0.258488 0.716379 H\n0.279024 0.375966 0.607305 H\n0.973504 0.545369 0.625329 H\n0.728685 0.616594 0.602403 H\n0.627027 0.265424 0.614973 H\n0.546197 0.033031 0.631038 H\n0.280479 0.836720 0.718873 H\n0.382782 0.729654 0.605080 H\n0.701650 0.412190 0.103667 H\n0.841269 0.280020 0.202832 H\n0.017429 0.575972 0.124735 H\n0.267361 0.625775 0.103642 H\n0.262619 0.121799 0.206445 H\n0.368909 0.261698 0.098180 H\n0.741408 0.832665 0.216488 H\n0.556076 0.967121 0.139229 H\n0.509552 0.498813 0.434901 O\n0.485666 0.504535 0.936008 O\n0.499916 0.502467 0.567106 O\n0.476413 0.470184 0.067091 O\n0.839705 0.731826 0.353234 O\n0.170704 0.286682 0.373567 O\n0.294094 0.855884 0.387026 O\n0.696125 0.136942 0.381512 O\n0.168839 0.735886 0.850957 O\n0.862828 0.315593 0.882339 O\n0.689925 0.865013 0.884888 O\n0.299207 0.164562 0.865817 O\n0.134063 0.309984 0.634160 O\n0.878129 0.675641 0.622443 O\n0.682152 0.117879 0.633129 O\n0.321312 0.868344 0.634897 O\n0.864155 0.364327 0.130524 O\n0.118653 0.697191 0.117298 O\n0.303954 0.114584 0.123011 O\n0.716963 0.947014 0.154967 O\n",
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"elements": [
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"H",
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],
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"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.32327826,
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"updated_at": "2021-11-28T01:34:45.172000Z",
"spacegroup": 1
},
{
"id": "mp-766568",
"created_at": "2022-09-04T14:39:59.206609Z",
"structure_string": "Li4 Co3 Ni3 P6 O24\n1.0\n8.298651 0.000000 0.000000\n3.764685 7.524985 0.000000\n3.762345 2.414582 7.131112\nLi Co Ni P O\n4 3 3 6 24\ndirect\n0.252282 0.642541 0.853420 Li\n0.739544 0.353023 0.147380 Li\n0.352749 0.144938 0.739411 Li\n0.144082 0.737844 0.353603 Li\n0.989261 0.004762 0.998342 Co\n0.143049 0.144029 0.145959 Co\n0.509248 0.498869 0.497209 Co\n0.642441 0.644185 0.643431 Ni\n0.858621 0.854962 0.854919 Ni\n0.354124 0.351515 0.353487 Ni\n0.947044 0.548553 0.252671 P\n0.551905 0.247616 0.952776 P\n0.249620 0.951757 0.549408 P\n0.753404 0.046263 0.454253 P\n0.446833 0.751757 0.044156 P\n0.054196 0.456123 0.753896 P\n0.527421 0.314670 0.106100 O\n0.318908 0.105009 0.524501 O\n0.102695 0.521259 0.322721 O\n0.945114 0.739416 0.089510 O\n0.985379 0.386376 0.185981 O\n0.750030 0.565766 0.402596 O\n0.749731 0.097297 0.927874 O\n0.546893 0.410801 0.762412 O\n0.822432 0.010845 0.608226 O\n0.396710 0.751020 0.569562 O\n0.909401 0.072283 0.250854 O\n0.611826 0.812958 0.995216 O\n0.388825 0.175883 0.994763 O\n0.101425 0.926761 0.750741 O\n0.599570 0.246893 0.429925 O\n0.181294 0.989509 0.388520 O\n0.432222 0.595051 0.244562 O\n0.245146 0.909629 0.075529 O\n0.253065 0.427622 0.596622 O\n0.041101 0.604528 0.818044 O\n0.072418 0.253069 0.910798 O\n0.890257 0.499458 0.693246 O\n0.685658 0.893296 0.483149 O\n0.454077 0.688865 0.897225 O\n",
"nsites": 40,
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"elements": [
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"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P",
"density": 3.544198264539432,
"density_atomic": 0.08982342164054016,
"volume": 445.31815053844184,
"volume_molar": 6.704421463813417,
"formula_full": "Li4 Co3 Ni3 P6 O24",
"formula_reduced": "Li4Co3Ni3(PO4)6",
"formula_anonymous": "A3B3C4D6E24",
"energy": -285.02876533999995,
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"updated_at": "2021-11-28T01:34:42.139000Z",
"spacegroup": 1
},
{
"id": "mp-776447",
"created_at": "2022-09-04T14:39:59.273740Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.861842 0.000000 0.000000\n-1.738566 8.102951 0.000000\n-1.924871 -3.985918 7.913437\nLi Mn B O\n4 6 6 18\ndirect\n0.043985 0.387192 0.224175 Li\n0.402340 0.719298 0.886366 Li\n0.919640 0.612902 0.771084 Li\n0.723084 0.059671 0.558919 Li\n0.237476 0.991203 0.789146 Mn\n0.121865 0.370188 0.887294 Mn\n0.439048 0.690659 0.542394 Mn\n0.537791 0.295839 0.440840 Mn\n0.882650 0.642439 0.132971 Mn\n0.769338 0.020668 0.196953 Mn\n0.103232 0.365707 0.543648 B\n0.217519 0.953976 0.106331 B\n0.443783 0.704916 0.225403 B\n0.566888 0.312687 0.788312 B\n0.785830 0.033767 0.881459 B\n0.892014 0.630263 0.460332 B\n0.155131 0.851729 0.936264 O\n0.130511 0.756059 0.557483 O\n0.053653 0.929201 0.194753 O\n0.172390 0.477605 0.714241 O\n0.241220 0.413590 0.447556 O\n0.221175 0.561777 0.145186 O\n0.568846 0.883123 0.801326 O\n0.422022 0.267343 0.878194 O\n0.540277 0.805274 0.397189 O\n0.504709 0.206717 0.618459 O\n0.571759 0.749675 0.122988 O\n0.455581 0.078814 0.202669 O\n0.784407 0.464705 0.876258 O\n0.732915 0.598605 0.552820 O\n0.821834 0.529160 0.292141 O\n0.914290 0.083479 0.784381 O\n0.889067 0.214333 0.456241 O\n0.870273 0.136951 0.054718 O\n",
"nsites": 34,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1377354375684012,
"density_atomic": 0.09045580581836385,
"volume": 375.87415967828906,
"volume_molar": 6.657550287145215,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.09840079,
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"spacegroup": 1
},
{
"id": "mp-726391",
"created_at": "2022-09-04T14:39:59.307842Z",
"structure_string": "Zr2 Cr2 Cu4 P6 O24\n1.0\n8.844923 0.000000 0.000000\n4.350577 7.728568 0.000000\n4.325846 2.625864 7.344553\nZr Cr Cu P O\n2 2 4 6 24\ndirect\n0.862295 0.425466 0.854947 Zr\n0.141685 0.579100 0.145102 Zr\n0.643032 0.074321 0.643572 Cr\n0.356309 0.925993 0.355384 Cr\n0.214988 0.106486 0.728974 Cu\n0.610756 0.480064 0.352204 Cu\n0.385413 0.520699 0.647581 Cu\n0.858567 0.976528 0.115325 Cu\n0.539152 0.239223 0.261269 P\n0.260535 0.241366 0.964930 P\n0.967447 0.237876 0.530369 P\n0.033077 0.763805 0.465407 P\n0.737341 0.761597 0.037112 P\n0.456270 0.757814 0.741295 P\n0.473378 0.945145 0.692834 O\n0.867932 0.929704 0.501284 O\n0.723483 0.237586 0.094126 O\n0.687691 0.929639 0.880026 O\n0.384744 0.417251 0.205754 O\n0.569763 0.250376 0.413950 O\n0.097139 0.245224 0.936771 O\n0.418633 0.254824 0.775382 O\n0.004590 0.582634 0.622432 O\n0.779274 0.242224 0.559380 O\n0.051949 0.759109 0.283269 O\n0.799622 0.578230 0.007574 O\n0.205716 0.421802 0.995073 O\n0.961415 0.241250 0.710112 O\n0.218856 0.757190 0.447301 O\n0.995356 0.417833 0.374622 O\n0.579715 0.745882 0.224914 O\n0.900164 0.763904 0.063029 O\n0.432837 0.747713 0.584449 O\n0.625271 0.594643 0.785919 O\n0.309018 0.069665 0.120269 O\n0.282376 0.745225 0.908687 O\n0.128732 0.068854 0.496881 O\n0.505077 0.064956 0.313091 O\n",
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],
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"density": 3.6727433031619365,
"density_atomic": 0.07568767045472301,
"volume": 502.0632788894185,
"volume_molar": 7.956567726050564,
"formula_full": "Zr2 Cr2 Cu4 P6 O24",
"formula_reduced": "ZrCrCu2(PO4)3",
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"energy": -299.45425087,
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"spacegroup": 1
},
{
"id": "mp-677692",
"created_at": "2022-09-04T14:39:59.330233Z",
"structure_string": "Na20 Zr11 Si10 P8 O72\n1.0\n9.171326 0.000000 0.000000\n4.573506 7.969540 0.000000\n0.052528 0.005673 23.243036\nNa Zr Si P O\n20 11 10 8 72\ndirect\n0.168487 0.316818 0.891446 Na\n0.550995 0.362744 0.778842 Na\n0.802746 0.333265 0.682478 Na\n0.490020 0.687486 0.904497 Na\n0.529021 0.675902 0.568060 Na\n0.856972 0.555295 0.768523 Na\n0.180716 0.682495 0.832342 Na\n0.812234 0.982189 0.940986 Na\n0.818695 0.018517 0.582240 Na\n0.864371 0.008519 0.237630 Na\n0.072009 0.071574 0.768714 Na\n0.194157 0.970196 0.415102 Na\n0.244977 0.011015 0.040325 Na\n0.521402 0.032590 0.493682 Na\n0.119089 0.320128 0.623180 Na\n0.139899 0.350415 0.249654 Na\n0.514321 0.281231 0.061125 Na\n0.845937 0.336370 0.160548 Na\n0.182670 0.669339 0.333675 Na\n0.803372 0.677207 0.086356 Na\n0.173359 0.658163 0.986699 Zr\n0.163927 0.666901 0.475443 Zr\n0.164624 0.662941 0.688566 Zr\n0.508927 0.997075 0.644263 Zr\n0.494920 0.998285 0.849292 Zr\n0.494803 0.004661 0.151153 Zr\n0.502639 0.987048 0.355377 Zr\n0.828774 0.338028 0.316101 Zr\n0.828297 0.335150 0.515177 Zr\n0.838261 0.322070 0.013761 Zr\n0.167674 0.668123 0.187384 Zr\n0.521281 0.341276 0.915589 Si\n0.229480 0.294786 0.742494 Si\n0.476490 0.725603 0.747720 Si\n0.878448 0.663787 0.580987 Si\n0.138544 0.018543 0.914353 Si\n0.536750 0.629903 0.416817 Si\n0.830247 0.042084 0.418986 Si\n0.205955 0.994518 0.257193 Si\n0.874233 0.970692 0.087672 Si\n0.156560 0.382034 0.094468 Si\n0.842011 0.628843 0.915649 P\n0.789230 0.982809 0.739687 P\n0.166931 0.958261 0.578207 P\n0.459198 0.380935 0.580861 P\n0.125012 0.332920 0.411500 P\n0.498388 0.289208 0.251627 P\n0.794878 0.704638 0.249341 P\n0.463790 0.660237 0.087118 P\n0.037815 0.134787 0.974109 O\n0.307897 0.193979 0.803355 O\n0.557666 0.153088 0.896745 O\n0.647979 0.305426 0.973752 O\n0.368201 0.483925 0.634984 O\n0.320729 0.452842 0.936940 O\n0.543834 0.450608 0.867460 O\n0.054841 0.307885 0.722852 O\n0.639288 0.534243 0.475629 O\n0.629059 0.540497 0.737098 O\n0.289952 0.740865 0.742404 O\n0.867224 0.491953 0.570484 O\n0.805517 0.522655 0.960681 O\n0.189693 0.820267 0.927710 O\n0.923783 0.533875 0.860914 O\n0.474444 0.809257 0.810425 O\n0.214207 0.482094 0.749874 O\n0.486405 0.845777 0.696408 O\n0.990199 0.631675 0.639477 O\n0.965806 0.673752 0.946123 O\n0.687328 0.811923 0.300626 O\n0.677749 0.796181 0.906230 O\n0.685050 0.824766 0.581295 O\n0.317552 0.022832 0.912894 O\n0.976995 0.702159 0.529186 O\n0.675061 0.964850 0.784424 O\n0.348166 0.652424 0.416241 O\n0.967252 0.823369 0.745729 O\n0.987060 0.872288 0.145620 O\n0.005197 0.859047 0.419424 O\n0.666185 0.023003 0.406284 O\n0.728055 0.977332 0.676924 O\n0.184876 0.828214 0.247059 O\n0.135819 0.862876 0.626850 O\n0.480858 0.202366 0.578751 O\n0.198331 0.861019 0.520260 O\n0.806625 0.137418 0.481103 O\n0.512452 0.820218 0.416580 O\n0.859902 0.150357 0.367781 O\n0.796777 0.142947 0.744944 O\n0.297770 0.978290 0.318797 O\n0.322528 0.979906 0.588165 O\n0.008511 0.137249 0.575165 O\n0.021443 0.090188 0.860264 O\n0.015208 0.163179 0.253568 O\n0.639952 0.361143 0.580328 O\n0.320896 0.019499 0.207848 O\n0.019306 0.306188 0.458476 O\n0.689206 0.981323 0.094092 O\n0.301563 0.173352 0.412433 O\n0.316526 0.187128 0.097830 O\n0.360641 0.205377 0.688465 O\n0.986797 0.379612 0.074286 O\n0.038152 0.354468 0.352226 O\n0.471675 0.190722 0.300144 O\n0.826837 0.522056 0.251120 O\n0.529853 0.189494 0.194316 O\n0.117218 0.481291 0.156970 O\n0.842742 0.162644 0.083120 O\n0.211160 0.484991 0.051045 O\n0.139890 0.489966 0.423491 O\n0.659768 0.301755 0.260452 O\n0.337921 0.464236 0.248082 O\n0.359416 0.480558 0.527035 O\n0.967763 0.700563 0.252111 O\n0.374338 0.623037 0.137419 O\n0.643623 0.511401 0.080241 O\n0.645729 0.522678 0.360834 O\n0.361251 0.698192 0.031393 O\n0.474055 0.820929 0.100867 O\n0.704943 0.790516 0.192627 O\n0.973767 0.861811 0.031575 O\n",
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"formula_full": "Na20 Zr11 Si10 P8 O72",
"formula_reduced": "Na20Zr11Si10(PO9)8",
"formula_anonymous": "A8B10C11D20E72",
"energy": -943.24433266,
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},
{
"id": "mp-861480",
"created_at": "2022-09-04T14:39:59.468565Z",
"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n-6.155832 0.000000 0.000000\n3.010433 5.449718 0.000000\n-0.039823 -0.133750 -10.554552\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.671704 0.340311 0.899316 Li\n0.000707 0.001422 0.003116 Li\n0.999323 0.000562 0.487126 Li\n0.340445 0.677523 0.389362 Li\n0.823373 0.649530 0.230888 Nb\n0.162288 0.822552 0.718909 Nb\n0.659355 0.821979 0.719230 Nb\n0.339354 0.164433 0.215861 Fe\n0.824957 0.165570 0.215731 Fe\n0.166022 0.331798 0.705353 Fe\n0.643101 0.283628 0.496734 Sb\n0.320812 0.649258 0.023641 Sb\n0.302311 0.130001 0.594138 O\n0.536460 0.040990 0.344879 O\n0.691534 0.359748 0.108656 O\n0.983925 0.986508 0.308195 O\n0.994129 0.992106 0.818275 O\n0.828946 0.132450 0.596089 O\n0.522594 0.506263 0.325890 O\n0.982655 0.500403 0.325653 O\n0.142504 0.313034 0.108554 O\n0.861924 0.718668 0.607967 O\n0.017067 0.528247 0.813375 O\n0.513883 0.526350 0.810795 O\n0.349204 0.694242 0.606845 O\n0.155508 0.833986 0.106611 O\n0.490988 0.985574 0.816712 O\n0.674625 0.842865 0.109941 O\n",
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