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{
"id": "mp-1095783",
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"structure_string": "Zr2 Re1 Pd1\n1.0\n-4.881077 5.574860 7.817804\n4.881077 -5.574860 7.817804\n4.881077 5.574860 -7.817804\nZr Re Pd\n2 1 1\ndirect\n0.000000 0.260873 0.260873 Zr\n0.000000 0.739127 0.739127 Zr\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Ni6 P8 O28\n1.0\n5.214534 -0.009637 0.861939\n1.741533 6.065912 0.943512\n0.023164 -0.076897 16.034634\nNi P O\n6 8 28\ndirect\n0.795131 0.722796 0.405158 Ni\n0.204869 0.277204 0.594842 Ni\n0.043476 0.634769 0.813693 Ni\n0.229685 0.959948 0.331606 Ni\n0.956524 0.365231 0.186307 Ni\n0.770315 0.040052 0.668394 Ni\n0.638778 0.574823 0.678413 P\n0.300603 0.779953 0.543490 P\n0.699397 0.220047 0.456510 P\n0.558835 0.234759 0.078384 P\n0.361222 0.425177 0.321587 P\n0.822870 0.888206 0.209213 P\n0.177130 0.111794 0.790787 P\n0.441165 0.765241 0.921616 P\n0.741814 0.673548 0.909384 O\n0.616713 0.451359 0.269329 O\n0.383287 0.548641 0.730671 O\n0.408135 0.844285 0.451105 O\n0.998325 0.967792 0.778582 O\n0.218860 0.282715 0.287647 O\n0.360724 0.148015 0.706800 O\n0.707188 0.390862 0.098308 O\n0.639276 0.851985 0.293200 O\n0.428088 0.297078 0.412990 O\n0.879220 0.015803 0.413887 O\n0.014202 0.324676 0.825445 O\n0.829411 0.405684 0.445760 O\n0.828511 0.348401 0.658185 O\n0.258186 0.326452 0.090616 O\n0.781140 0.717285 0.712353 O\n0.591865 0.155715 0.548895 O\n0.120780 0.984197 0.586113 O\n0.170589 0.594316 0.554240 O\n0.292812 0.609138 0.901692 O\n0.171489 0.651599 0.341815 O\n0.001675 0.032208 0.221418 O\n0.985798 0.675324 0.174555 O\n0.328386 0.835413 0.009951 O\n0.571912 0.702922 0.587010 O\n0.385517 0.981746 0.853492 O\n0.671614 0.164587 0.990049 O\n0.614483 0.018254 0.146508 O\n",
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"formula_full": "Ni6 P8 O28",
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"energy": -305.08075229,
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"updated_at": "2021-11-28T01:36:41.902000Z",
"spacegroup": 2
},
{
"id": "mp-1031603",
"created_at": "2022-09-04T14:45:02.615276Z",
"structure_string": "Mg6 Nb1 V1 O8\n1.0\n8.737815 0.000000 0.000000\n0.000000 4.326261 0.000000\n0.000000 0.000000 4.326261\nMg Nb V O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255586 0.000000 0.500000 Mg\n0.744414 0.000000 0.500000 Mg\n0.255586 0.500000 0.000000 Mg\n0.744414 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n0.254620 0.000000 0.000000 O\n0.745380 0.000000 0.000000 O\n0.262511 0.500000 0.500000 O\n0.737489 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Nb",
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],
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"density": 4.240892889626139,
"density_atomic": 0.09783442663142215,
"volume": 163.54161363134284,
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"formula_full": "Mg6 Nb1 V1 O8",
"formula_reduced": "Mg6NbVO8",
"formula_anonymous": "ABC6D8",
"energy": -110.72822889,
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"spacegroup": 123
},
{
"id": "mp-780468",
"created_at": "2022-09-04T14:44:53.455285Z",
"structure_string": "Li1 Mn2 P4 H11 O18\n1.0\n5.440446 0.000000 0.000000\n2.472919 5.655468 0.000000\n1.331813 2.781609 11.571961\nLi Mn P H O\n1 2 4 11 18\ndirect\n0.470241 0.989205 0.538618 Li\n0.005660 0.295501 0.905769 Mn\n0.993259 0.702997 0.101204 Mn\n0.141091 0.634357 0.637708 P\n0.498940 0.210318 0.096443 P\n0.496232 0.787074 0.911420 P\n0.836859 0.384537 0.368878 P\n0.986974 0.503407 0.499017 H\n0.007063 0.929262 0.295496 H\n0.252994 0.679519 0.305434 H\n0.472345 0.491242 0.513929 H\n0.360581 0.581455 0.817315 H\n0.633596 0.077912 0.805039 H\n0.366788 0.923327 0.206750 H\n0.634688 0.419212 0.186142 H\n0.749332 0.319420 0.699126 H\n0.979400 0.016936 0.484501 H\n0.983376 0.062834 0.706561 H\n0.066141 0.387957 0.436746 O\n0.239739 0.316939 0.030471 O\n0.124554 0.560976 0.770521 O\n0.132872 0.820486 0.248406 O\n0.169096 0.885304 0.595733 O\n0.467163 0.037987 0.824184 O\n0.463047 0.406373 0.167717 O\n0.407307 0.432973 0.599853 O\n0.764781 0.146474 0.031363 O\n0.227843 0.852702 0.974075 O\n0.560959 0.556680 0.400388 O\n0.533667 0.595484 0.837883 O\n0.853985 0.107186 0.414382 O\n0.533704 0.961335 0.186840 O\n0.863369 0.173962 0.754921 O\n0.889725 0.426178 0.238490 O\n0.752818 0.676148 0.980816 O\n0.895512 0.646542 0.578334 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "H-Li-Mn-O-P",
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"density_atomic": 0.10110962183564161,
"volume": 356.0492003275383,
"volume_molar": 5.956051116271872,
"formula_full": "Li1 Mn2 P4 H11 O18",
"formula_reduced": "LiMn2P4H11O18",
"formula_anonymous": "AB2C4D11E18",
"energy": -239.39881983,
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"spacegroup": 1
},
{
"id": "mp-541756",
"created_at": "2022-09-04T14:44:54.895950Z",
"structure_string": "Te6 Mo3 Cl36\n1.0\n12.912430 -5.757351 0.000000\n12.912430 5.757351 0.000000\n10.345362 0.000000 9.635945\nTe Mo Cl\n6 3 36\ndirect\n0.609132 0.896716 0.248313 Te\n0.248313 0.609132 0.896716 Te\n0.896716 0.248313 0.609132 Te\n0.390868 0.103284 0.751687 Te\n0.751687 0.390868 0.103284 Te\n0.103284 0.751687 0.390868 Te\n0.252627 0.252627 0.252627 Mo\n0.747373 0.747373 0.747373 Mo\n0.500000 0.500000 0.500000 Mo\n0.734795 0.740460 0.389342 Cl\n0.389342 0.734795 0.740460 Cl\n0.740460 0.389342 0.734795 Cl\n0.265205 0.259540 0.610658 Cl\n0.610658 0.265205 0.259540 Cl\n0.259540 0.610658 0.265205 Cl\n0.748076 0.780676 0.103204 Cl\n0.103204 0.748076 0.780676 Cl\n0.780676 0.103204 0.748076 Cl\n0.251924 0.219324 0.896796 Cl\n0.896796 0.251924 0.219324 Cl\n0.219324 0.896796 0.251924 Cl\n0.730768 0.039665 0.095625 Cl\n0.095625 0.730768 0.039665 Cl\n0.039665 0.095625 0.730768 Cl\n0.269232 0.960335 0.904375 Cl\n0.904375 0.269232 0.960335 Cl\n0.960335 0.904375 0.269232 Cl\n0.412699 0.114128 0.119272 Cl\n0.119272 0.412699 0.114128 Cl\n0.114128 0.119272 0.412699 Cl\n0.587301 0.885872 0.880728 Cl\n0.880728 0.587301 0.885872 Cl\n0.885872 0.880728 0.587301 Cl\n0.392646 0.091658 0.383514 Cl\n0.383514 0.392646 0.091658 Cl\n0.091658 0.383514 0.392646 Cl\n0.607354 0.908342 0.616486 Cl\n0.616486 0.607354 0.908342 Cl\n0.908342 0.616486 0.607354 Cl\n0.436336 0.733017 0.440856 Cl\n0.440856 0.436336 0.733017 Cl\n0.733017 0.440856 0.436336 Cl\n0.563664 0.266983 0.559144 Cl\n0.559144 0.563664 0.266983 Cl\n0.266983 0.559144 0.563664 Cl\n",
"nsites": 45,
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"elements": [
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],
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"density": 2.7002210665661988,
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"volume": 1432.6991246948119,
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"formula_full": "Te6 Mo3 Cl36",
"formula_reduced": "Te2MoCl12",
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"energy": -170.04369464,
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{
"id": "mp-540219",
"created_at": "2022-09-04T14:44:58.914321Z",
"structure_string": "Li2 Cr1 P8 O24\n1.0\n7.224694 0.000000 0.000000\n-2.512547 6.918622 0.000000\n-3.244695 -2.721975 8.929717\nLi Cr P O\n2 1 8 24\ndirect\n0.808134 0.555340 0.750764 Li\n0.995132 0.506787 0.515685 Li\n0.200529 0.455379 0.254539 Cr\n0.291055 0.757607 0.028859 P\n0.730147 0.762214 0.468819 P\n0.975377 0.173959 0.679670 P\n0.501923 0.208898 0.199343 P\n0.504003 0.801005 0.824133 P\n0.010771 0.808066 0.295492 P\n0.271516 0.228847 0.515243 P\n0.712467 0.256560 0.986983 P\n0.251375 0.592849 0.103935 O\n0.426342 0.969192 0.161740 O\n0.109794 0.762431 0.904056 O\n0.488888 0.651059 0.399973 O\n0.703817 0.304851 0.339273 O\n0.316435 0.258673 0.202637 O\n0.941552 0.362142 0.668621 O\n0.771136 0.989031 0.546309 O\n0.017597 0.131848 0.828441 O\n0.866679 0.687567 0.573128 O\n0.806571 0.793496 0.333061 O\n0.473085 0.745733 0.969709 O\n0.541561 0.265294 0.057236 O\n0.174384 0.180164 0.635884 O\n0.149283 0.328310 0.416365 O\n0.967530 0.836520 0.143450 O\n0.211839 0.004313 0.420083 O\n0.064029 0.629975 0.323598 O\n0.678804 0.749674 0.803217 O\n0.298156 0.703857 0.684679 O\n0.909573 0.258758 0.106998 O\n0.509544 0.337618 0.590104 O\n0.577324 0.040190 0.865108 O\n0.745840 0.413875 0.907960 O\n",
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],
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"density_atomic": 0.07841358104761616,
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"volume_molar": 7.6799716063765695,
"formula_full": "Li2 Cr1 P8 O24",
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},
{
"id": "mp-1179787",
"created_at": "2022-09-04T14:44:55.280043Z",
"structure_string": "Rb1 Cd6 C12 Br1 O26\n1.0\n8.579509 -4.769020 0.000000\n8.579509 4.769020 0.000000\n5.928594 0.000000 7.823254\nRb Cd C Br O\n1 6 12 1 26\ndirect\n0.000000 0.000000 0.000000 Rb\n0.287121 0.776919 0.648021 Cd\n0.648021 0.287121 0.776919 Cd\n0.776919 0.648021 0.287121 Cd\n0.712879 0.223081 0.351979 Cd\n0.351979 0.712879 0.223081 Cd\n0.223081 0.351979 0.712879 Cd\n0.428850 0.043397 0.568259 C\n0.568259 0.428850 0.043397 C\n0.043397 0.568259 0.428850 C\n0.571150 0.956603 0.431741 C\n0.431741 0.571150 0.956603 C\n0.956603 0.431741 0.571150 C\n0.034347 0.575841 0.945367 C\n0.945367 0.034347 0.575841 C\n0.575841 0.945367 0.034347 C\n0.965653 0.424159 0.054633 C\n0.054633 0.965653 0.424159 C\n0.424159 0.054633 0.965653 C\n0.500000 0.500000 0.500000 Br\n0.441209 0.552652 0.831549 O\n0.831549 0.441209 0.552652 O\n0.552652 0.831549 0.441209 O\n0.558791 0.447348 0.168451 O\n0.168451 0.558791 0.447348 O\n0.447348 0.168451 0.558791 O\n0.308523 0.987591 0.675929 O\n0.675929 0.308523 0.987591 O\n0.987591 0.675929 0.308523 O\n0.691477 0.012409 0.324071 O\n0.324071 0.691477 0.012409 O\n0.012409 0.324071 0.691477 O\n0.129734 0.588498 0.789735 O\n0.789735 0.129734 0.588498 O\n0.588498 0.789735 0.129734 O\n0.870266 0.411502 0.210265 O\n0.210265 0.870266 0.411502 O\n0.411502 0.210265 0.870266 O\n0.014525 0.993877 0.675443 O\n0.675443 0.014525 0.993877 O\n0.993877 0.675443 0.014525 O\n0.985475 0.006123 0.324557 O\n0.324557 0.985475 0.006123 O\n0.006123 0.324557 0.985475 O\n0.257241 0.257241 0.257241 O\n0.742759 0.742759 0.742759 O\n",
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],
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"density": 3.63122202606228,
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"volume": 640.190174526728,
"volume_molar": 8.381120313410701,
"formula_full": "Rb1 Cd6 C12 Br1 O26",
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{
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{
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{
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{
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"structure_string": "Ca6 Cr12 Cu6 O42\n1.0\n8.970883 0.000000 0.000000\n0.000000 10.174264 -0.407395\n0.000000 -0.075667 10.351855\nCa Cr Cu O\n6 12 6 42\ndirect\n0.442333 0.176525 0.567088 Ca\n0.931629 0.500000 0.750000 Ca\n0.442333 0.823475 0.932912 Ca\n0.068371 0.500000 0.250000 Ca\n0.557667 0.823475 0.432912 Ca\n0.557667 0.176525 0.067088 Ca\n0.208036 0.163083 0.289864 Cr\n0.746769 0.164502 0.381431 Cr\n0.253231 0.164502 0.881431 Cr\n0.791964 0.163083 0.789864 Cr\n0.289189 0.475884 0.960266 Cr\n0.746769 0.835498 0.118569 Cr\n0.710811 0.475884 0.460266 Cr\n0.253231 0.835498 0.618569 Cr\n0.289189 0.524116 0.539734 Cr\n0.710811 0.524116 0.039734 Cr\n0.791964 0.836917 0.710136 Cr\n0.208036 0.836917 0.210136 Cr\n0.941967 0.807228 0.409957 Cu\n0.058033 0.192772 0.590043 Cu\n0.448061 0.500000 0.250000 Cu\n0.941967 0.192772 0.090043 Cu\n0.551939 0.500000 0.750000 Cu\n0.058033 0.807228 0.909957 Cu\n0.788335 0.189527 0.955115 O\n0.769702 0.827097 0.281382 O\n0.853865 0.000000 0.750000 O\n0.877907 0.510737 0.103858 O\n0.381803 0.945872 0.569327 O\n0.922591 0.263451 0.718378 O\n0.356016 0.309518 0.936150 O\n0.122093 0.510737 0.603858 O\n0.712243 0.487731 0.876779 O\n0.381803 0.054128 0.930673 O\n0.712243 0.512269 0.623221 O\n0.415110 0.571798 0.879652 O\n0.909466 0.854741 0.040604 O\n0.077409 0.263451 0.218378 O\n0.643984 0.690482 0.063850 O\n0.356016 0.690482 0.563850 O\n0.922591 0.736549 0.781622 O\n0.618197 0.054128 0.430673 O\n0.211665 0.189527 0.455115 O\n0.584890 0.428202 0.120348 O\n0.374289 0.812687 0.273602 O\n0.287757 0.512269 0.123221 O\n0.090534 0.854741 0.540604 O\n0.287757 0.487731 0.376779 O\n0.877907 0.489263 0.396142 O\n0.584890 0.571798 0.379652 O\n0.122093 0.489263 0.896142 O\n0.625711 0.812687 0.773602 O\n0.625711 0.187313 0.726398 O\n0.090534 0.145259 0.959396 O\n0.077409 0.736549 0.281622 O\n0.788335 0.810473 0.544885 O\n0.146135 0.000000 0.250000 O\n0.230298 0.827097 0.781382 O\n0.618197 0.945872 0.069327 O\n0.909466 0.145259 0.459396 O\n0.211665 0.810473 0.044885 O\n0.769702 0.172903 0.218618 O\n0.415110 0.428202 0.620348 O\n0.643984 0.309518 0.436150 O\n0.230298 0.172903 0.718618 O\n0.374289 0.187313 0.226398 O\n",
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{
"id": "mp-772976",
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"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
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]
}