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{
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{
"id": "mp-626315",
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"structure_string": "Sr2 H32 O20\n1.0\n6.338630 0.000000 0.000000\n0.239923 6.374790 0.000000\n0.246379 0.368020 11.400925\nSr H O\n2 32 20\ndirect\n0.017255 0.011314 0.517747 Sr\n0.990581 0.001328 0.010829 Sr\n0.531090 0.650613 0.483605 H\n0.724796 0.375569 0.620167 H\n0.835210 0.265666 0.726096 H\n0.263101 0.601679 0.637776 H\n0.024436 0.545575 0.636667 H\n0.465591 0.984695 0.617821 H\n0.385471 0.220690 0.631920 H\n0.680628 0.743475 0.627201 H\n0.190424 0.257843 0.221126 H\n0.267280 0.377043 0.105023 H\n0.945473 0.545080 0.145348 H\n0.714679 0.604808 0.104475 H\n0.699775 0.159454 0.211206 H\n0.593586 0.276351 0.099661 H\n0.417240 0.933279 0.148295 H\n0.375256 0.703735 0.107249 H\n0.223764 0.618277 0.408434 H\n0.172901 0.734059 0.287063 H\n0.931033 0.444099 0.352679 H\n0.712728 0.382608 0.405297 H\n0.706892 0.800946 0.298740 H\n0.659812 0.862613 0.438437 H\n0.422121 0.053215 0.348103 H\n0.364339 0.277208 0.396061 H\n0.935131 0.671397 0.830003 H\n0.705205 0.643734 0.888662 H\n0.124885 0.318506 0.808554 H\n0.289171 0.385117 0.901872 H\n0.302149 0.915743 0.798611 H\n0.368059 0.721276 0.887783 H\n0.639915 0.073769 0.830814 H\n0.632980 0.308317 0.884681 H\n0.484431 0.448017 0.605368 O\n0.492783 0.493261 0.057542 O\n0.476971 0.505986 0.478207 O\n0.503223 0.497641 0.926597 O\n0.872466 0.319417 0.644172 O\n0.116936 0.668045 0.637280 O\n0.336149 0.072338 0.646114 O\n0.666440 0.858706 0.569129 O\n0.139929 0.310878 0.143817 O\n0.842662 0.666047 0.139648 O\n0.655925 0.134342 0.131036 O\n0.304117 0.830360 0.146589 O\n0.108912 0.690972 0.364241 O\n0.845211 0.321171 0.371995 O\n0.641530 0.904685 0.351309 O\n0.300034 0.155772 0.362358 O\n0.813937 0.749077 0.863406 O\n0.146891 0.318369 0.892291 O\n0.284996 0.858201 0.878956 O\n0.729986 0.186333 0.853033 O\n",
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"elements": [
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"H",
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],
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"volume": 460.6821374472824,
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"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.16797317,
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"updated_at": "2021-11-28T01:38:53.810000Z",
"spacegroup": 1
},
{
"id": "mp-1227357",
"created_at": "2022-09-04T14:42:02.784515Z",
"structure_string": "Be9 Cu3\n1.0\n6.904728 -2.084863 0.000000\n6.904728 2.084863 0.000000\n6.275210 0.000000 3.555794\nBe Cu\n9 3\ndirect\n0.063151 0.562795 0.562795 Be\n0.561914 0.062101 0.062101 Be\n0.562795 0.562795 0.063151 Be\n0.062101 0.062101 0.561914 Be\n0.812437 0.812437 0.812437 Be\n0.312605 0.312605 0.312605 Be\n0.562795 0.063151 0.562795 Be\n0.062101 0.561914 0.062101 Be\n0.124925 0.124925 0.124925 Be\n0.624808 0.624808 0.624808 Cu\n0.002709 0.002709 0.002709 Cu\n0.497658 0.497658 0.497658 Cu\n",
"nsites": 12,
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"elements": [
"Be",
"Cu"
],
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"density": 4.407823439312799,
"density_atomic": 0.11721698882670936,
"volume": 102.37423875254548,
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"formula_full": "Be9 Cu3",
"formula_reduced": "Be3Cu",
"formula_anonymous": "AB3",
"energy": -47.21074817,
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"energy_uncorrected": -47.21074817,
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"updated_at": "2021-11-28T01:35:30.865000Z",
"spacegroup": 160
},
{
"id": "mp-23933",
"created_at": "2022-09-04T14:48:13.007177Z",
"structure_string": "Al2 H6\n1.0\n4.153225 -2.234409 0.000000\n4.153225 2.234409 0.000000\n2.951128 0.000000 3.678683\nAl H\n2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.378592 0.121408 H\n0.121408 0.750000 0.378592 H\n0.621408 0.878592 0.250000 H\n0.878592 0.250000 0.621408 H\n0.250000 0.621408 0.878592 H\n0.378592 0.121408 0.750000 H\n",
"nsites": 8,
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],
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"formula_full": "Al2 H6",
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"updated_at": "2021-11-28T01:38:38.911000Z",
"spacegroup": 167
},
{
"id": "mp-752502",
"created_at": "2022-09-04T14:48:29.710259Z",
"structure_string": "Li14 Cr6 Si4 O24\n1.0\n4.280425 2.471294 0.000126\n-2.853833 3.294946 -9.683010\n-4.280285 7.413641 -0.000133\nLi Cr Si O\n14 6 4 24\ndirect\n0.374991 0.250001 0.208331 Li\n0.875003 0.249999 0.708331 Li\n0.243345 0.494422 0.586117 Li\n0.743357 0.494286 0.086243 Li\n0.006654 0.005576 0.330549 Li\n0.506642 0.005717 0.830535 Li\n0.998073 0.005658 0.666613 Li\n0.498173 0.005520 0.166759 Li\n0.251933 0.494391 0.249890 Li\n0.751939 0.494424 0.750011 Li\n0.251912 0.494347 0.922279 Li\n0.751810 0.494483 0.422287 Li\n0.498040 0.005583 0.494436 Li\n0.998051 0.005617 0.994282 Li\n0.125006 0.749990 0.955895 Cr\n0.625002 0.750005 0.460704 Cr\n0.624999 0.750014 0.125661 Cr\n0.124997 0.750002 0.289075 Cr\n0.625003 0.749999 0.794014 Cr\n0.125001 0.750004 0.624637 Cr\n0.874999 0.249987 0.375024 Si\n0.375008 0.249998 0.875015 Si\n0.375038 0.249986 0.541680 Si\n0.874980 0.250014 0.041665 Si\n0.309952 0.869323 0.397946 O\n0.813086 0.870142 0.899452 O\n0.436926 0.629870 0.019576 O\n0.940041 0.630677 0.517269 O\n0.231729 0.146911 0.759857 O\n0.731664 0.146819 0.259963 O\n0.018275 0.353088 0.156751 O\n0.518339 0.353178 0.656767 O\n0.079177 0.353195 0.469782 O\n0.579122 0.353082 0.969871 O\n0.170846 0.146926 0.446821 O\n0.670848 0.146891 0.946850 O\n0.170836 0.146796 0.073006 O\n0.670890 0.146911 0.572979 O\n0.579169 0.353098 0.343737 O\n0.079168 0.353064 0.843744 O\n0.938208 0.632367 0.181955 O\n0.438274 0.632348 0.685772 O\n0.311783 0.867633 0.064303 O\n0.811735 0.867657 0.568091 O\n0.440547 0.632739 0.350975 O\n0.937372 0.631938 0.849417 O\n0.312612 0.868062 0.731364 O\n0.809448 0.867259 0.233723 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.669978180895755,
"density_atomic": 0.1171595306831011,
"volume": 409.69778318618205,
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"formula_full": "Li14 Cr6 Si4 O24",
"formula_reduced": "Li7Cr3(SiO6)2",
"formula_anonymous": "A2B3C7D12",
"energy": -348.72397928,
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"spacegroup": 12
},
{
"id": "mp-849695",
"created_at": "2022-09-04T14:41:23.793761Z",
"structure_string": "Li4 Fe2 O6\n1.0\n1.447712 6.222781 0.000000\n-1.447712 6.222781 0.000000\n0.000000 1.445513 5.684964\nLi Fe O\n4 2 6\ndirect\n0.839918 0.839918 0.840408 Li\n0.160082 0.160082 0.159592 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.838887 0.838887 0.327014 Fe\n0.161113 0.161113 0.672986 Fe\n0.674234 0.674234 0.436279 O\n0.985587 0.985587 0.259680 O\n0.014413 0.014413 0.740320 O\n0.670059 0.670059 0.885106 O\n0.325766 0.325766 0.563721 O\n0.329941 0.329941 0.114894 O\n",
"nsites": 12,
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"elements": [
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"Fe",
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],
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"density": 3.8170172642799622,
"density_atomic": 0.11715392417318161,
"volume": 102.4293474135883,
"volume_molar": 5.140366233996423,
"formula_full": "Li4 Fe2 O6",
"formula_reduced": "Li2FeO3",
"formula_anonymous": "AB2C3",
"energy": -76.10550133,
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"updated_at": "2021-11-28T01:35:28.022000Z",
"spacegroup": 12
},
{
"id": "mp-706658",
"created_at": "2022-09-04T14:39:27.158838Z",
"structure_string": "Mg3 P2 H44 O30\n1.0\n6.926449 0.000000 0.000000\n-3.444812 -6.117079 0.000000\n-1.198034 0.154916 -15.915498\nMg P H O\n3 2 44 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.784477 0.890710 0.343930 Mg\n0.215523 0.109290 0.656070 Mg\n0.905447 0.445293 0.760191 P\n0.094553 0.554707 0.239809 P\n0.984212 0.671400 0.393942 H\n0.015788 0.328600 0.606058 H\n0.006006 0.217328 0.516982 H\n0.993994 0.782672 0.483018 H\n0.970568 0.327703 0.383208 H\n0.029432 0.672297 0.616792 H\n0.732833 0.181722 0.417729 H\n0.267167 0.818278 0.582271 H\n0.858515 0.809379 0.739143 H\n0.141485 0.190621 0.260857 H\n0.859585 0.039526 0.741603 H\n0.140415 0.960474 0.258397 H\n0.766091 0.923623 0.151443 H\n0.233909 0.076377 0.848557 H\n0.778000 0.717251 0.122783 H\n0.222000 0.282749 0.877217 H\n0.798391 0.641488 0.887195 H\n0.201609 0.358512 0.112805 H\n0.751868 0.561005 0.982381 H\n0.248132 0.438995 0.017619 H\n0.777398 0.142718 0.893490 H\n0.222602 0.857282 0.106510 H\n0.727751 0.176921 0.988099 H\n0.272249 0.823079 0.011901 H\n0.512256 0.074314 0.773977 H\n0.487744 0.925686 0.226023 H\n0.715643 0.161657 0.227079 H\n0.284357 0.838343 0.772921 H\n0.745043 0.373792 0.105839 H\n0.254957 0.626208 0.894161 H\n0.511207 0.266107 0.051827 H\n0.488793 0.733893 0.948173 H\n0.707583 0.522145 0.250522 H\n0.292417 0.477855 0.749478 H\n0.478002 0.533023 0.251521 H\n0.521998 0.466977 0.748479 H\n0.653391 0.294536 0.615289 H\n0.346609 0.705464 0.384711 H\n0.498309 0.244865 0.529145 H\n0.501691 0.755135 0.470855 H\n0.543067 0.393319 0.393314 H\n0.456933 0.606681 0.606686 H\n0.644908 0.850603 0.611194 H\n0.355092 0.149397 0.388806 H\n0.906827 0.444720 0.662359 O\n0.093173 0.555280 0.337641 O\n0.786455 0.204892 0.790597 O\n0.213545 0.795108 0.209403 O\n0.783692 0.568776 0.785961 O\n0.216308 0.431224 0.214039 O\n0.847390 0.432388 0.202480 O\n0.152610 0.567612 0.797520 O\n0.917509 0.743454 0.426087 O\n0.082491 0.256546 0.573913 O\n0.875459 0.182824 0.412257 O\n0.124541 0.817176 0.587743 O\n0.900833 0.948731 0.707213 O\n0.099167 0.051269 0.292787 O\n0.810653 0.864067 0.105540 O\n0.189347 0.135933 0.894460 O\n0.797059 0.691009 0.945184 O\n0.202941 0.308991 0.054816 O\n0.766176 0.087447 0.952560 O\n0.233824 0.912553 0.047440 O\n0.655451 0.001143 0.236773 O\n0.344549 0.998857 0.763227 O\n0.672968 0.344872 0.046870 O\n0.327032 0.655128 0.953130 O\n0.630949 0.588474 0.280088 O\n0.369051 0.411526 0.719912 O\n0.503571 0.783198 0.409639 O\n0.496429 0.216802 0.590361 O\n0.494826 0.250635 0.420481 O\n0.505174 0.749365 0.579519 O\n",
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"volume_molar": 5.140421999494462,
"formula_full": "Mg3 P2 H44 O30",
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"formula_anonymous": "A2B3C30D44",
"energy": -436.60852733,
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"updated_at": "2021-11-28T01:34:35.799000Z",
"spacegroup": 2
},
{
"id": "mp-753366",
"created_at": "2022-09-04T14:39:07.336457Z",
"structure_string": "Li4 Co2 Cu2 O8\n1.0\n-2.861240 2.907804 4.103961\n2.861240 -2.907804 4.103961\n2.861240 2.907804 -4.103961\nLi Co Cu O\n4 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.269358 0.246075 0.023282 O\n0.264371 0.255494 0.491124 O\n0.722793 0.246075 0.476718 O\n0.264371 0.773247 0.008876 O\n0.735629 0.226753 0.991124 O\n0.277207 0.753925 0.523282 O\n0.735629 0.744506 0.508876 O\n0.730642 0.753925 0.976718 O\n",
"nsites": 16,
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"formula_full": "Li4 Co2 Cu2 O8",
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"energy": -94.59624168,
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{
"id": "mp-759805",
"created_at": "2022-09-04T14:46:10.742936Z",
"structure_string": "Li6 Co5 Ni3 O16\n1.0\n-2.863294 -4.925489 0.055876\n5.683352 0.037311 -0.052257\n-0.135186 -0.081004 9.185414\nLi Co Ni O\n6 5 3 16\ndirect\n0.829895 0.171179 0.448902 Li\n0.333916 0.170761 0.446324 Li\n0.829162 0.666418 0.446375 Li\n0.166272 0.333193 0.950456 Li\n0.664915 0.832217 0.950237 Li\n0.166700 0.832378 0.945602 Li\n0.829502 0.170881 0.714391 Co\n0.669546 0.330216 0.988425 Co\n0.170031 0.338943 0.214599 Co\n0.660563 0.829822 0.214608 Co\n0.333147 0.669728 0.486440 Co\n0.337366 0.167143 0.713970 Ni\n0.833079 0.662551 0.714059 Ni\n0.168579 0.832399 0.212539 Ni\n0.838130 0.161498 0.096685 O\n0.529960 0.033626 0.850705 O\n0.967374 0.470444 0.850741 O\n0.672337 0.328309 0.605893 O\n0.324907 0.166338 0.089050 O\n0.522881 0.475381 0.852093 O\n0.156567 0.336460 0.586162 O\n0.828982 0.670763 0.087793 O\n0.480777 0.518768 0.341093 O\n0.664607 0.843394 0.586275 O\n0.039191 0.515748 0.347074 O\n0.338292 0.663195 0.106994 O\n0.488561 0.962393 0.348382 O\n0.160221 0.841384 0.586670 O\n0.993799 0.005925 0.816549 O\n0.996469 0.002133 0.317012 O\n",
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"volume": 256.10052047480593,
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