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{
"id": "mp-677416",
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"structure_string": "Na10 Mg10 In6 S24 O96\n1.0\n-8.766831 0.000000 0.000000\n4.379415 7.902896 0.000000\n4.369275 -1.822153 -28.826151\nNa Mg In S O\n10 10 6 24 96\ndirect\n0.000351 0.999414 0.000473 Na\n0.500286 0.750017 0.250282 Na\n0.750183 0.374995 0.125437 Na\n0.001712 0.500308 0.500710 Na\n0.250206 0.124872 0.375463 Na\n0.503541 0.257707 0.747931 Na\n0.738922 0.872898 0.619840 Na\n0.014824 0.967149 0.721533 Na\n0.235524 0.614213 0.877984 Na\n0.499200 0.877511 0.807761 Na\n0.529077 0.969579 0.088412 Mg\n0.029092 0.720001 0.338352 Mg\n0.970866 0.780029 0.161970 Mg\n0.528991 0.470260 0.589588 Mg\n0.470613 0.529775 0.411988 Mg\n0.722727 0.649671 0.787881 Mg\n0.031976 0.222017 0.837649 Mg\n0.973076 0.288245 0.661887 Mg\n0.275113 0.832945 0.709786 Mg\n0.471824 0.030904 0.912377 Mg\n0.223218 0.408952 0.037381 In\n0.723171 0.158931 0.287412 In\n0.223010 0.908812 0.537688 In\n0.277077 0.341113 0.212982 In\n0.777199 0.091225 0.462981 In\n0.777156 0.589192 0.962875 In\n0.270755 0.128596 0.112540 S\n0.822502 0.054864 0.186310 S\n0.768523 0.228730 0.011701 S\n0.731909 0.520218 0.238541 S\n0.677726 0.695168 0.063591 S\n0.770632 0.878483 0.362500 S\n0.228987 0.621340 0.137588 S\n0.322588 0.804945 0.436327 S\n0.268189 0.979291 0.261454 S\n0.232350 0.270114 0.488809 S\n0.177606 0.445460 0.313698 S\n0.271672 0.630765 0.612990 S\n0.729087 0.371449 0.387632 S\n0.826893 0.561162 0.687719 S\n0.767830 0.728915 0.511395 S\n0.727875 0.016308 0.739317 S\n0.677822 0.196119 0.563894 S\n0.768816 0.376979 0.861662 S\n0.227519 0.117727 0.639008 S\n0.322665 0.304982 0.936485 S\n0.274012 0.486278 0.761612 S\n0.232454 0.770554 0.988593 S\n0.173729 0.939697 0.813212 S\n0.734457 0.869735 0.886568 S\n0.181405 0.490028 0.099759 O\n0.200165 0.594112 0.995494 O\n0.503363 0.537561 0.052068 O\n0.367214 0.788458 0.128218 O\n0.349072 0.888995 0.027725 O\n0.199492 0.178933 0.068416 O\n0.659522 0.843550 0.073052 O\n0.436130 0.131118 0.106783 O\n0.729134 0.019989 0.227754 O\n0.721033 0.090830 0.147095 O\n0.681546 0.240025 0.349833 O\n0.699607 0.180472 0.055758 O\n0.699722 0.343900 0.245607 O\n0.557478 0.518293 0.234265 O\n0.003405 0.287772 0.301995 O\n0.867273 0.538547 0.378240 O\n0.942976 0.230973 0.015900 O\n0.800549 0.567586 0.194382 O\n0.848617 0.638931 0.277651 O\n0.779282 0.659441 0.102820 O\n0.699372 0.928771 0.318333 O\n0.771321 0.730043 0.022103 O\n0.159127 0.593547 0.323285 O\n0.936041 0.881086 0.356739 O\n0.063818 0.619098 0.143352 O\n0.840363 0.906339 0.176670 O\n0.229335 0.770266 0.477743 O\n0.300299 0.570859 0.181604 O\n0.221361 0.841136 0.397071 O\n0.177652 0.991840 0.599521 O\n0.151686 0.860753 0.222277 O\n0.199322 0.931664 0.305544 O\n0.200057 0.093645 0.495796 O\n0.057695 0.267965 0.484450 O\n0.132658 0.961273 0.121796 O\n0.996979 0.212349 0.197702 O\n0.503894 0.037919 0.552188 O\n0.366838 0.286411 0.630677 O\n0.442711 0.981496 0.265684 O\n0.300224 0.155604 0.254394 O\n0.300820 0.317254 0.444595 O\n0.349059 0.388454 0.528004 O\n0.317480 0.259918 0.150223 O\n0.279021 0.409502 0.352896 O\n0.201744 0.681511 0.568325 O\n0.271434 0.480898 0.272254 O\n0.658588 0.343702 0.573507 O\n0.438281 0.634262 0.607161 O\n0.563853 0.369132 0.393355 O\n0.340439 0.656416 0.426655 O\n0.734265 0.530764 0.728465 O\n0.800337 0.320968 0.431690 O\n0.726138 0.595720 0.647414 O\n0.692543 0.747933 0.847312 O\n0.651242 0.610692 0.472204 O\n0.698641 0.681042 0.555429 O\n0.711643 0.848442 0.750382 O\n0.550854 0.005549 0.733710 O\n0.632571 0.711213 0.371772 O\n0.497232 0.962414 0.447755 O\n0.994421 0.793308 0.802096 O\n0.872065 0.040804 0.879264 O\n0.942319 0.731298 0.515606 O\n0.799892 0.905508 0.504492 O\n0.804223 0.063165 0.695556 O\n0.842327 0.142636 0.777933 O\n0.817411 0.009875 0.400172 O\n0.779314 0.160475 0.603275 O\n0.702440 0.431988 0.818896 O\n0.771750 0.231174 0.522500 O\n0.167541 0.096040 0.822869 O\n0.935596 0.378836 0.857207 O\n0.061307 0.116173 0.645677 O\n0.844746 0.411536 0.678033 O\n0.229087 0.269771 0.977916 O\n0.289001 0.058466 0.682419 O\n0.221708 0.341746 0.897348 O\n0.155330 0.361771 0.722930 O\n0.201449 0.439585 0.805759 O\n0.058066 0.768617 0.984199 O\n0.134060 0.459402 0.620291 O\n0.004192 0.717218 0.698141 O\n0.448339 0.492558 0.767151 O\n0.297521 0.659060 0.752391 O\n0.301888 0.818097 0.944472 O\n0.311546 0.755530 0.650915 O\n0.277303 0.901113 0.852194 O\n0.266207 0.967546 0.771621 O\n0.564894 0.867554 0.890393 O\n0.340167 0.156293 0.926693 O\n0.798518 0.817405 0.931115 O\n0.652152 0.110400 0.972444 O\n0.630344 0.206191 0.870386 O\n0.497144 0.462043 0.948244 O\n0.800315 0.405078 0.004955 O\n0.814963 0.502258 0.901328 O\n",
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"elements": [
"Na",
"Mg",
"In",
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"O"
],
"chemical_system": "In-Mg-Na-O-S",
"density": 2.8829176344266214,
"density_atomic": 0.07310335301288567,
"volume": 1997.1724138872958,
"volume_molar": 8.237844793437175,
"formula_full": "Na10 Mg10 In6 S24 O96",
"formula_reduced": "Na5Mg5In3(SO4)12",
"formula_anonymous": "A3B5C5D12E48",
"energy": -942.03683365,
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"updated_at": "2021-11-28T01:37:46.180000Z",
"spacegroup": 1
},
{
"id": "mp-1204300",
"created_at": "2022-09-04T14:45:59.269577Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n-0.000000 -0.000000 6.604197\n9.329241 -0.000000 3.302099\n-0.000000 28.658410 3.302099\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174490 0.433130 0.977979 Na\n0.585599 0.566870 0.022021 Na\n0.357620 0.066870 0.477979 Na\n0.902469 0.933130 0.522021 Na\n0.228516 0.954851 0.845525 Ca\n0.028892 0.045149 0.154475 Ca\n0.933367 0.545149 0.345525 Ca\n0.824041 0.454851 0.654475 Ca\n0.353607 0.074841 0.939610 Al\n0.368059 0.925159 0.060390 Al\n0.178448 0.425159 0.439610 Al\n0.043218 0.574841 0.560390 Al\n0.552005 0.402061 0.775781 Al\n0.729847 0.597939 0.224219 Al\n0.704066 0.097939 0.275781 Al\n0.077786 0.902061 0.724219 Al\n0.406942 0.573143 0.895453 Al\n0.875538 0.426857 0.104547 Al\n0.730085 0.926857 0.395453 Al\n0.052395 0.073143 0.604547 Al\n0.748565 0.000000 1.000000 Si\n0.498565 0.500000 0.500000 Si\n0.853132 0.509487 0.836206 Si\n0.198826 0.490513 0.163794 Si\n0.112620 0.990513 0.336206 Si\n0.439339 0.009487 0.663794 Si\n0.229950 0.810927 0.970954 Si\n0.011831 0.189073 0.029046 Si\n0.790877 0.689073 0.470954 Si\n0.950904 0.310927 0.529046 Si\n0.161634 0.674283 0.805840 Si\n0.641756 0.325717 0.194160 Si\n0.585917 0.825717 0.305840 Si\n0.717473 0.174283 0.694160 Si\n0.315353 0.304974 0.860659 Si\n0.480986 0.695026 0.139341 Si\n0.370327 0.195026 0.360659 Si\n0.926012 0.804974 0.639341 Si\n0.777221 0.056868 0.900643 H\n0.734731 0.943132 0.099357 H\n0.584088 0.443132 0.400643 H\n0.427863 0.556868 0.599357 H\n0.758644 0.131728 0.851182 H\n0.741554 0.868272 0.148818 H\n0.640372 0.368272 0.351182 H\n0.359826 0.631728 0.648818 H\n0.707832 0.810613 0.812324 H\n0.330770 0.189387 0.187676 H\n0.268445 0.689387 0.312324 H\n0.270157 0.310613 0.687676 H\n0.638121 0.958418 0.785993 H\n0.382532 0.041582 0.214007 H\n0.346539 0.541582 0.285993 H\n0.174114 0.458418 0.714007 H\n0.790448 0.591205 0.932244 H\n0.313897 0.408795 0.067756 H\n0.131653 0.908795 0.432244 H\n0.472692 0.091205 0.567756 H\n0.862348 0.695699 0.962565 H\n0.520613 0.304301 0.037435 H\n0.308047 0.804301 0.462565 H\n0.574913 0.195699 0.537435 H\n0.084623 0.234140 0.792060 H\n0.110823 0.765860 0.207940 H\n0.068763 0.265860 0.292060 H\n0.626683 0.734140 0.707940 H\n0.195086 0.107601 0.754353 H\n0.057039 0.892399 0.245647 H\n0.052686 0.392399 0.254353 H\n0.699438 0.607601 0.745647 H\n0.688079 0.543759 0.884301 O\n0.116139 0.456241 0.115699 O\n0.981838 0.956241 0.384301 O\n0.322380 0.043759 0.615699 O\n0.740092 0.476995 0.793003 O\n0.010089 0.523005 0.206997 O\n0.967086 0.023005 0.293003 O\n0.283094 0.976995 0.706997 O\n0.618490 0.036701 0.954002 O\n0.609193 0.963299 0.045998 O\n0.405191 0.463299 0.454002 O\n0.322492 0.536701 0.545998 O\n0.326073 0.150141 0.883879 O\n0.360092 0.849859 0.116121 O\n0.226213 0.349859 0.383879 O\n0.959951 0.650141 0.616121 O\n0.115073 0.829777 0.780529 O\n0.725379 0.170223 0.219471 O\n0.694849 0.670223 0.280529 O\n0.645602 0.329777 0.719471 O\n0.313363 0.647181 0.951635 O\n0.912179 0.352819 0.048365 O\n0.710544 0.852819 0.451635 O\n0.014998 0.147181 0.548365 O\n0.273236 0.692722 0.852518 O\n0.818476 0.307278 0.147482 O\n0.715958 0.807278 0.352518 O\n0.875754 0.192722 0.647482 O\n0.507720 0.278324 0.817821 O\n0.603864 0.721676 0.182179 O\n0.536043 0.221676 0.317821 O\n0.075541 0.778324 0.682179 O\n0.179217 0.187141 0.983005 O\n0.349363 0.812859 0.016995 O\n0.116358 0.312859 0.483005 O\n0.912221 0.687141 0.516995 O\n0.282273 0.920224 0.930587 O\n0.133084 0.079776 0.069413 O\n0.952497 0.579776 0.430587 O\n0.962860 0.420224 0.569413 O\n0.303650 0.540445 0.772868 O\n0.616964 0.459555 0.227132 O\n0.594096 0.959555 0.272868 O\n0.826519 0.040445 0.727132 O\n0.339133 0.414845 0.899056 O\n0.653034 0.585155 0.100944 O\n0.503978 0.085155 0.399056 O\n0.988189 0.914845 0.600944 O\n0.072383 0.373440 0.842336 O\n0.288158 0.626560 0.157664 O\n0.195823 0.126560 0.342336 O\n0.664718 0.873440 0.657664 O\n0.923293 0.654020 0.823246 O\n0.400559 0.345980 0.176754 O\n0.327313 0.845980 0.323246 O\n0.496539 0.154020 0.676754 O\n0.965619 0.859989 0.985829 O\n0.811437 0.140011 0.014171 O\n0.575608 0.640011 0.485829 O\n0.701448 0.359989 0.514171 O\n0.861643 0.066750 0.870797 O\n0.799190 0.933250 0.129203 O\n0.678393 0.433250 0.370797 O\n0.482440 0.566750 0.629203 O\n0.580628 0.892523 0.804974 O\n0.278124 0.107477 0.195026 O\n0.223150 0.607477 0.304974 O\n0.135601 0.392523 0.695026 O\n0.840698 0.602469 0.962774 O\n0.405941 0.397531 0.037226 O\n0.193167 0.897531 0.462774 O\n0.553472 0.102469 0.537226 O\n0.143340 0.130654 0.787529 O\n0.061524 0.869346 0.212471 O\n0.023994 0.369346 0.287529 O\n0.680870 0.630654 0.712471 O\n",
"nsites": 146,
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"elements": [
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"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Na-O-Si",
"density": 2.1910321970855757,
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"volume": 1765.706124554286,
"volume_molar": 7.283103303328768,
"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
"formula_anonymous": "A2B2C6D9E16F38",
"energy": -1027.10251141,
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"energy_uncorrected": -974.89051141,
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"updated_at": "2021-11-28T01:37:14.938000Z",
"spacegroup": 43
},
{
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{
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"structure_string": "Hg4 Sb14 H4 Xe6 F118\n1.0\n10.321575 0.000000 0.000000\n-2.982733 12.893380 0.000000\n-2.845460 -1.675153 18.943309\nHg Sb H Xe F\n4 14 4 6 118\ndirect\n0.494593 0.098756 0.364766 Hg\n0.505407 0.901244 0.635234 Hg\n0.490622 0.340288 0.106564 Hg\n0.509378 0.659712 0.893436 Hg\n0.410597 0.800316 0.454893 Sb\n0.589403 0.199684 0.545107 Sb\n0.069531 0.014525 0.366059 Sb\n0.930469 0.985475 0.633941 Sb\n0.347571 0.025489 0.147396 Sb\n0.652429 0.974511 0.852604 Sb\n0.821722 0.312944 0.282827 Sb\n0.178278 0.687056 0.717173 Sb\n0.343610 0.369636 0.306797 Sb\n0.656390 0.630364 0.693203 Sb\n0.068357 0.321417 0.054261 Sb\n0.931643 0.678583 0.945739 Sb\n0.578284 0.617087 0.121568 Sb\n0.421716 0.382913 0.878432 Sb\n0.738225 0.006282 0.353574 H\n0.261775 0.993718 0.646426 H\n0.737935 0.302974 0.045617 H\n0.262065 0.697026 0.954383 H\n0.145031 0.316212 0.498954 Xe\n0.854969 0.683788 0.501046 Xe\n0.114736 0.597858 0.209277 Xe\n0.885264 0.402142 0.790723 Xe\n0.884668 0.020630 0.142656 Xe\n0.115332 0.979370 0.857344 Xe\n0.644531 0.995592 0.332039 F\n0.355469 0.004408 0.667961 F\n0.132454 0.365502 0.594770 F\n0.867546 0.634498 0.405230 F\n0.335782 0.386452 0.530727 F\n0.664218 0.613548 0.469273 F\n0.952051 0.254659 0.497986 F\n0.047949 0.745341 0.502014 F\n0.104070 0.451629 0.479373 F\n0.895930 0.548371 0.520627 F\n0.183977 0.196710 0.548264 F\n0.816023 0.803290 0.451736 F\n0.643600 0.270481 0.045818 F\n0.356400 0.729519 0.954182 F\n0.068489 0.732797 0.213653 F\n0.931511 0.267203 0.786347 F\n0.293457 0.684254 0.251457 F\n0.706543 0.315746 0.748543 F\n0.161729 0.640543 0.117733 F\n0.838271 0.359457 0.882267 F\n0.924778 0.554720 0.163471 F\n0.075222 0.445280 0.836529 F\n0.061756 0.597591 0.303844 F\n0.938244 0.402409 0.696156 F\n0.755640 0.907230 0.082918 F\n0.244360 0.092770 0.917082 F\n0.757884 0.098852 0.099178 F\n0.242116 0.901148 0.900822 F\n0.972153 0.906466 0.165845 F\n0.027847 0.093534 0.834155 F\n0.968437 0.027975 0.057442 F\n0.031563 0.972025 0.942558 F\n0.763398 0.972392 0.210154 F\n0.236602 0.027608 0.789846 F\n0.368285 0.665379 0.486981 F\n0.631715 0.334621 0.513019 F\n0.505100 0.758768 0.385622 F\n0.494900 0.241232 0.614378 F\n0.241646 0.778416 0.395271 F\n0.758354 0.221584 0.604729 F\n0.455432 0.942690 0.429142 F\n0.544568 0.057310 0.570858 F\n0.575968 0.836760 0.524995 F\n0.424032 0.163240 0.475005 F\n0.335013 0.853856 0.533586 F\n0.664987 0.146144 0.466414 F\n0.118111 0.973529 0.457059 F\n0.881889 0.026471 0.542941 F\n0.010645 0.875599 0.325134 F\n0.989355 0.124401 0.674866 F\n0.026010 0.064877 0.274935 F\n0.973990 0.935123 0.725065 F\n0.889272 0.015773 0.383438 F\n0.110728 0.984227 0.616562 F\n0.125308 0.160263 0.404730 F\n0.874692 0.839737 0.595270 F\n0.250197 0.026699 0.345538 F\n0.749803 0.973301 0.654462 F\n0.261785 0.979124 0.053452 F\n0.738215 0.020876 0.946548 F\n0.507134 0.985721 0.132890 F\n0.492866 0.014279 0.867110 F\n0.276498 0.899203 0.185429 F\n0.723502 0.100797 0.814571 F\n0.198581 0.081235 0.165734 F\n0.801419 0.918765 0.834266 F\n0.426182 0.162852 0.116691 F\n0.573818 0.837148 0.883309 F\n0.439789 0.085457 0.242541 F\n0.560211 0.914543 0.757459 F\n0.792562 0.434280 0.328374 F\n0.207438 0.565720 0.671626 F\n0.847067 0.188379 0.236521 F\n0.152933 0.811621 0.763479 F\n0.961828 0.394433 0.239543 F\n0.038172 0.605567 0.760457 F\n0.953382 0.300526 0.361627 F\n0.046618 0.699474 0.638373 F\n0.689008 0.320012 0.202108 F\n0.310992 0.679988 0.797892 F\n0.682501 0.226800 0.325621 F\n0.317499 0.773200 0.674379 F\n0.185710 0.275165 0.260457 F\n0.814290 0.724835 0.739543 F\n0.500140 0.464301 0.354098 F\n0.499860 0.535699 0.645902 F\n0.271168 0.485274 0.273334 F\n0.728832 0.514726 0.726666 F\n0.426085 0.360592 0.223331 F\n0.573915 0.639408 0.776669 F\n0.259286 0.376194 0.391023 F\n0.740714 0.623806 0.608977 F\n0.412978 0.254735 0.342235 F\n0.587022 0.745265 0.657765 F\n0.125327 0.423309 0.992869 F\n0.874673 0.576691 0.007131 F\n0.019444 0.212989 0.980541 F\n0.980556 0.787011 0.019459 F\n0.013963 0.225310 0.122372 F\n0.986037 0.774690 0.877628 F\n0.119092 0.430971 0.132027 F\n0.880908 0.569029 0.867973 F\n0.887925 0.345796 0.040491 F\n0.112075 0.654204 0.959509 F\n0.247388 0.296205 0.075946 F\n0.752612 0.703795 0.924054 F\n0.485933 0.724472 0.128726 F\n0.514067 0.275528 0.871274 F\n0.753074 0.704920 0.129033 F\n0.246926 0.295080 0.870967 F\n0.600053 0.602009 0.219867 F\n0.399947 0.397991 0.780133 F\n0.555868 0.620777 0.019730 F\n0.444132 0.379223 0.980270 F\n0.410549 0.509401 0.108733 F\n0.589451 0.490599 0.891267 F\n0.654649 0.493744 0.108492 F\n0.345351 0.506256 0.891508 F\n",
"nsites": 146,
"nelements": 5,
"elements": [
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"Sb",
"H",
"Xe",
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],
"chemical_system": "F-H-Hg-Sb-Xe",
"density": 3.6495338932650654,
"density_atomic": 0.05791409271992941,
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"volume_molar": 10.398403008958233,
"formula_full": "Hg4 Sb14 H4 Xe6 F118",
"formula_reduced": "Hg2Sb7H2Xe3F59",
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"total_magnetization": 0.0062885,
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"updated_at": "2021-11-28T01:35:12.279000Z",
"spacegroup": 2
},
{
"id": "mp-1201885",
"created_at": "2022-09-04T14:47:05.486485Z",
"structure_string": "Mg4 B24 H48 O70\n1.0\n12.378599 -5.871637 0.000000\n12.378599 5.871637 0.000000\n9.593460 0.000000 9.781174\nMg B H O\n4 24 48 70\ndirect\n0.356737 0.356737 0.356737 Mg\n0.856737 0.856737 0.856737 Mg\n0.643263 0.643263 0.643263 Mg\n0.143263 0.143263 0.143263 Mg\n0.313621 0.418195 0.568863 B\n0.568863 0.313621 0.418195 B\n0.418195 0.568863 0.313621 B\n0.068863 0.918195 0.813621 B\n0.813621 0.068863 0.918195 B\n0.918195 0.813621 0.068863 B\n0.686379 0.581805 0.431137 B\n0.431137 0.686379 0.581805 B\n0.581805 0.431137 0.686379 B\n0.931137 0.081805 0.186379 B\n0.186379 0.931137 0.081805 B\n0.081805 0.186379 0.931137 B\n0.327068 0.520574 0.779517 B\n0.779517 0.327068 0.520574 B\n0.520574 0.779517 0.327068 B\n0.279517 0.020574 0.827068 B\n0.827068 0.279517 0.020574 B\n0.020574 0.827068 0.279517 B\n0.672932 0.479426 0.220483 B\n0.220483 0.672932 0.479426 B\n0.479426 0.220483 0.672932 B\n0.720483 0.979426 0.172932 B\n0.172932 0.720483 0.979426 B\n0.979426 0.172932 0.720483 B\n0.795740 0.727269 0.132348 H\n0.132348 0.795740 0.727269 H\n0.727269 0.132348 0.795740 H\n0.632348 0.227269 0.295740 H\n0.295740 0.632348 0.227269 H\n0.227269 0.295740 0.632348 H\n0.204260 0.272731 0.867652 H\n0.867652 0.204260 0.272731 H\n0.272731 0.867652 0.204260 H\n0.367652 0.772731 0.704260 H\n0.704260 0.367652 0.772731 H\n0.772731 0.704260 0.367652 H\n0.946768 0.631908 0.813808 H\n0.813808 0.946768 0.631908 H\n0.631908 0.813808 0.946768 H\n0.313808 0.131908 0.446768 H\n0.446768 0.313808 0.131908 H\n0.131908 0.446768 0.313808 H\n0.053232 0.368092 0.186192 H\n0.186192 0.053232 0.368092 H\n0.368092 0.186192 0.053232 H\n0.686192 0.868092 0.553232 H\n0.553232 0.686192 0.868092 H\n0.868092 0.553232 0.686192 H\n0.049236 0.597658 0.860572 H\n0.860572 0.049236 0.597658 H\n0.597658 0.860572 0.049236 H\n0.360572 0.097658 0.549236 H\n0.549236 0.360572 0.097658 H\n0.097658 0.549236 0.360572 H\n0.950764 0.402342 0.139428 H\n0.139428 0.950764 0.402342 H\n0.402342 0.139428 0.950764 H\n0.639428 0.902342 0.450764 H\n0.450764 0.639428 0.902342 H\n0.902342 0.450764 0.639428 H\n0.953781 0.457919 0.817401 H\n0.817401 0.953781 0.457919 H\n0.457919 0.817401 0.953781 H\n0.317401 0.957919 0.453781 H\n0.453781 0.317401 0.957919 H\n0.957919 0.453781 0.317401 H\n0.046219 0.542081 0.182599 H\n0.182599 0.046219 0.542081 H\n0.542081 0.182599 0.046219 H\n0.682599 0.042081 0.546219 H\n0.546219 0.682599 0.042081 H\n0.042081 0.546219 0.682599 H\n0.351100 0.323936 0.688157 O\n0.688157 0.351100 0.323936 O\n0.323936 0.688157 0.351100 O\n0.188157 0.823936 0.851100 O\n0.851100 0.188157 0.823936 O\n0.823936 0.851100 0.188157 O\n0.648900 0.676064 0.311843 O\n0.311843 0.648900 0.676064 O\n0.676064 0.311843 0.648900 O\n0.811843 0.176064 0.148900 O\n0.148900 0.811843 0.176064 O\n0.176064 0.148900 0.811843 O\n0.209778 0.550072 0.580682 O\n0.580682 0.209778 0.550072 O\n0.550072 0.580682 0.209778 O\n0.080682 0.050072 0.709778 O\n0.709778 0.080682 0.050072 O\n0.050072 0.709778 0.080682 O\n0.790222 0.449928 0.419318 O\n0.419318 0.790222 0.449928 O\n0.449928 0.419318 0.790222 O\n0.919318 0.949928 0.290222 O\n0.290222 0.919318 0.949928 O\n0.949928 0.290222 0.919318 O\n0.440991 0.440991 0.440991 O\n0.940991 0.940991 0.940991 O\n0.559009 0.559009 0.559009 O\n0.059009 0.059009 0.059009 O\n0.861980 0.767943 0.048960 O\n0.048960 0.861980 0.767943 O\n0.767943 0.048960 0.861980 O\n0.548960 0.267943 0.361980 O\n0.361980 0.548960 0.267943 O\n0.267943 0.361980 0.548960 O\n0.138020 0.232057 0.951040 O\n0.951040 0.138020 0.232057 O\n0.232057 0.951040 0.138020 O\n0.451040 0.732057 0.638020 O\n0.638020 0.451040 0.732057 O\n0.732057 0.638020 0.451040 O\n0.207232 0.500910 0.879480 O\n0.879480 0.207232 0.500910 O\n0.500910 0.879480 0.207232 O\n0.379480 0.000910 0.707232 O\n0.707232 0.379480 0.000910 O\n0.000910 0.707232 0.379480 O\n0.792768 0.499090 0.120520 O\n0.120520 0.792768 0.499090 O\n0.499090 0.120520 0.792768 O\n0.620520 0.999090 0.292768 O\n0.292768 0.620520 0.999090 O\n0.999090 0.292768 0.620520 O\n0.967756 0.670242 0.837688 O\n0.837688 0.967756 0.670242 O\n0.670242 0.837688 0.967756 O\n0.337688 0.170242 0.467756 O\n0.467756 0.337688 0.170242 O\n0.170242 0.467756 0.337688 O\n0.032244 0.329758 0.162312 O\n0.162312 0.032244 0.329758 O\n0.329758 0.162312 0.032244 O\n0.662312 0.829758 0.532244 O\n0.532244 0.662312 0.829758 O\n0.829758 0.532244 0.662312 O\n0.250000 0.052449 0.447551 O\n0.447551 0.250000 0.052449 O\n0.052449 0.447551 0.250000 O\n0.947551 0.552449 0.750000 O\n0.750000 0.947551 0.552449 O\n0.552449 0.750000 0.947551 O\n",
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"elements": [
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],
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"formula_full": "Mg4 B24 H48 O70",
"formula_reduced": "Mg2B12H24O35",
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},
{
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"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
"nsites": 146,
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"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.819106014743935,
"density_atomic": 0.07918341898368009,
"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
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"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
},
{
"id": "mp-850091",
"created_at": "2022-09-04T14:47:20.512509Z",
"structure_string": "Li9 Nb10 Cr6 P24 O96\n1.0\n8.761777 0.000436 -0.003222\n0.000452 8.844140 0.003631\n-0.009068 0.010080 24.525321\nLi Nb Cr P O\n9 10 6 24 96\ndirect\n0.999105 0.974343 0.993504 Li\n0.998721 0.526151 0.494444 Li\n0.467615 0.966912 0.713745 Li\n0.499384 0.503854 0.998338 Li\n0.499738 0.996459 0.497633 Li\n0.535161 0.035022 0.287232 Li\n0.533743 0.467114 0.786811 Li\n0.964664 0.534070 0.287601 Li\n0.963454 0.962222 0.787415 Li\n0.004952 0.210087 0.320073 Nb\n0.004832 0.288915 0.819988 Nb\n0.495973 0.785270 0.823437 Nb\n0.495292 0.710937 0.321105 Nb\n0.500908 0.222866 0.179055 Nb\n0.501278 0.286221 0.678221 Nb\n0.002046 0.725705 0.179886 Nb\n0.000937 0.774248 0.679121 Nb\n0.000436 0.212016 0.566129 Nb\n0.001362 0.288231 0.065685 Nb\n0.998825 0.787089 0.431913 Cr\n0.999265 0.713769 0.932257 Cr\n0.500334 0.286530 0.432607 Cr\n0.500283 0.211722 0.932866 Cr\n0.500402 0.714403 0.565452 Cr\n0.499742 0.785392 0.066251 Cr\n0.139408 0.353851 0.199239 P\n0.140295 0.142418 0.699777 P\n0.157203 0.643494 0.050271 P\n0.157671 0.857367 0.550026 P\n0.208915 0.501425 0.381100 P\n0.208117 0.998042 0.880689 P\n0.291756 0.002625 0.381005 P\n0.289690 0.496830 0.881538 P\n0.353340 0.130312 0.050188 P\n0.351449 0.368524 0.549500 P\n0.365397 0.651487 0.697495 P\n0.365791 0.853693 0.196980 P\n0.640844 0.148855 0.802317 P\n0.641550 0.354340 0.303257 P\n0.654125 0.631948 0.449803 P\n0.655793 0.866928 0.951019 P\n0.709213 0.509843 0.120901 P\n0.707512 0.990171 0.620939 P\n0.782811 -0.000010 0.120374 P\n0.785230 0.499477 0.619926 P\n0.840919 0.129785 0.447312 P\n0.841991 0.371263 0.947175 P\n0.857527 0.645399 0.803669 P\n0.856944 0.852823 0.303006 P\n0.071973 0.743760 0.009618 O\n0.071216 0.757074 0.509623 O\n0.076652 0.242899 0.242294 O\n0.080139 0.253786 0.743443 O\n0.083235 0.305140 0.142654 O\n0.084981 0.196425 0.643757 O\n0.086542 0.517165 0.213230 O\n0.078730 0.981709 0.713971 O\n0.103805 0.692890 0.108345 O\n0.105963 0.807742 0.608325 O\n0.100622 0.421014 0.338883 O\n0.096232 0.085077 0.840337 O\n0.109825 0.589249 0.421393 O\n0.106015 0.913647 0.921020 O\n0.109163 0.473516 0.044006 O\n0.109197 0.027024 0.544178 O\n0.175798 0.151897 0.046585 O\n0.174290 0.348924 0.545424 O\n0.188241 0.846910 0.200901 O\n0.188340 0.657069 0.701582 O\n0.187181 0.606886 0.910552 O\n0.187088 0.893790 0.410437 O\n0.201845 0.111995 0.342294 O\n0.192768 0.386283 0.844627 O\n0.305698 0.612828 0.344380 O\n0.296820 0.889367 0.842209 O\n0.311046 0.107145 0.910704 O\n0.311764 0.392332 0.410586 O\n0.315642 0.343904 0.200738 O\n0.317018 0.138202 0.702016 O\n0.330793 0.644010 0.044576 O\n0.331285 0.856571 0.544153 O\n0.382446 0.535830 0.543451 O\n0.382027 0.963300 0.043367 O\n0.392309 0.087104 0.421564 O\n0.388733 0.409291 0.921859 O\n0.398372 0.576519 0.839049 O\n0.402848 0.915831 0.340663 O\n0.402029 0.183469 0.109157 O\n0.398061 0.312883 0.608813 O\n0.417970 0.019528 0.211361 O\n0.418409 0.489820 0.714114 O\n0.423618 0.704816 0.642794 O\n0.424437 0.800168 0.142925 O\n0.425977 0.752845 0.244414 O\n0.424866 0.764293 0.742193 O\n0.431176 0.238870 0.010444 O\n0.429845 0.260644 0.510009 O\n0.570784 0.740681 0.488581 O\n0.572114 0.758047 0.989552 O\n0.579366 0.244711 0.257734 O\n0.582325 0.264409 0.758202 O\n0.584799 0.203560 0.857052 O\n0.583321 0.290505 0.356419 O\n0.585564 0.517930 0.291421 O\n0.584523 0.988332 0.785995 O\n0.597226 0.683493 0.390431 O\n0.601084 0.813207 0.891408 O\n0.605371 0.411016 0.158616 O\n0.599545 0.076635 0.661016 O\n0.610176 0.589431 0.079216 O\n0.612754 0.910063 0.577826 O\n0.614842 0.465713 0.456214 O\n0.614810 0.033099 0.956960 O\n0.668880 0.145618 0.454175 O\n0.669608 0.353545 0.953501 O\n0.680612 0.638561 0.799325 O\n0.678938 0.851408 0.298877 O\n0.684499 0.601765 0.586457 O\n0.684942 0.897855 0.086186 O\n0.686956 0.110007 0.156313 O\n0.697438 0.387651 0.656710 O\n0.805632 0.612597 0.158236 O\n0.805731 0.884276 0.656933 O\n0.813465 0.103759 0.591306 O\n0.816529 0.400323 0.089808 O\n0.819184 0.146961 0.798228 O\n0.818397 0.357876 0.298024 O\n0.829019 0.646754 0.453585 O\n0.830182 0.853467 0.954972 O\n0.885897 0.965926 0.455733 O\n0.885990 0.534505 0.956085 O\n0.887336 0.093164 0.082007 O\n0.890624 0.410551 0.580594 O\n0.894402 0.586570 0.658927 O\n0.890164 0.914751 0.160333 O\n0.899643 0.188939 0.390437 O\n0.900985 0.315076 0.890162 O\n0.905105 0.016736 0.289643 O\n0.914140 0.481640 0.791838 O\n0.914135 0.706688 0.857408 O\n0.914361 0.792694 0.357068 O\n0.917130 0.738903 0.258811 O\n0.917957 0.756403 0.758900 O\n0.923737 0.235396 0.489362 O\n0.925602 0.264122 0.988771 O\n",
"nsites": 145,
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"elements": [
"Li",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Nb-O-P",
"density": 3.1304874658214406,
"density_atomic": 0.07629667837139234,
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"volume_molar": 7.893057585922403,
"formula_full": "Li9 Nb10 Cr6 P24 O96",
"formula_reduced": "Li9Nb10Cr6(PO4)24",
"formula_anonymous": "A6B9C10D24E96",
"energy": -1180.17407325,
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"updated_at": "2021-11-28T01:38:07.478000Z",
"spacegroup": 1
},
{
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