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{
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{
"id": "mp-1226310",
"created_at": "2022-09-04T14:46:06.980758Z",
"structure_string": "Cr2 Fe2 B4\n1.0\n2.937635 0.000000 0.000000\n0.000000 4.112914 0.000000\n0.000000 0.000000 5.491280\nCr Fe B\n2 2 4\ndirect\n0.000000 0.126061 0.679685 Cr\n0.000000 0.873939 0.179685 Cr\n0.500000 0.364237 0.321138 Fe\n0.500000 0.635763 0.821138 Fe\n0.000000 0.628382 0.534369 B\n0.000000 0.371618 0.034369 B\n0.500000 0.856210 0.464809 B\n0.500000 0.143790 0.964809 B\n",
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{
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"structure_string": "Be3 Co1\n1.0\n-1.544603 1.544603 3.476131\n1.544603 -1.544603 3.476131\n1.544603 1.544603 -3.476131\nBe Co\n3 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Be3 Co1",
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"spacegroup": 139
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{
"id": "mp-977164",
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"structure_string": "Li3 H3 N2\n1.0\n3.460479 0.000000 0.000000\n0.000000 3.729463 0.000000\n0.000000 0.163904 5.140849\nLi H N\n3 3 2\ndirect\n0.000000 0.458237 0.238737 Li\n0.500000 0.962599 0.316562 Li\n0.000000 0.608730 0.680292 Li\n0.229279 0.039178 0.907126 H\n0.500000 0.301423 0.632762 H\n0.770721 0.039178 0.907126 H\n0.000000 0.949269 0.020308 N\n0.500000 0.479386 0.473086 N\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "H-Li-N",
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"volume": 66.34640090227926,
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"formula_full": "Li3 H3 N2",
"formula_reduced": "Li3H3N2",
"formula_anonymous": "A2B3C3",
"energy": -37.09245918,
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"updated_at": "2021-11-28T01:37:24.199000Z",
"spacegroup": 6
},
{
"id": "mp-1233465",
"created_at": "2022-09-04T14:41:46.290399Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-3.994375 3.164342 4.745802\n5.033679 -1.701897 5.468389\n3.944071 1.922050 -5.748680\nMg Al H O\n1 4 12 12\ndirect\n0.440702 0.637325 0.577696 Mg\n0.495216 0.851460 0.301393 Al\n0.497608 0.156910 0.669079 Al\n0.000959 0.669035 0.655580 Al\n0.983634 0.308318 0.332900 Al\n0.994410 0.967098 0.554589 H\n0.953094 0.945131 0.229090 H\n0.569479 0.507352 0.838345 H\n0.449896 0.489763 0.186331 H\n0.885850 0.623965 0.208236 H\n0.842672 0.323560 0.565256 H\n0.327774 0.140054 0.218571 H\n0.766568 0.931789 0.802781 H\n0.563223 0.749591 0.996650 H\n0.491165 0.083526 0.987445 H\n0.985706 0.372180 0.998797 H\n0.949013 0.711395 0.000986 H\n0.903530 0.894670 0.579345 O\n0.080824 0.075319 0.388513 O\n0.408299 0.385331 0.626637 O\n0.555750 0.598840 0.367441 O\n0.022543 0.582586 0.391227 O\n0.987394 0.405465 0.606530 O\n0.497092 0.111402 0.387294 O\n0.551495 0.906227 0.627359 O\n0.411689 0.797347 0.979706 O\n0.574227 0.191699 0.994727 O\n0.922614 0.264752 0.008287 O\n0.081259 0.743762 0.986746 O\n",
"nsites": 29,
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"elements": [
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"O"
],
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"density": 2.3222334360476697,
"density_atomic": 0.12058771575106231,
"volume": 240.48884100157215,
"volume_molar": 4.9939919024852655,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -171.72103073,
"energy_per_atom": -5.921414852758621,
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"energy_uncorrected": -163.47703073,
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"updated_at": "2021-11-28T01:35:25.436000Z",
"spacegroup": 1
},
{
"id": "mp-939487",
"created_at": "2022-09-04T14:40:08.308887Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.752878 0.000000 0.000000\n-2.040088 6.405637 0.000000\n-0.255249 -0.288422 4.949269\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.750941 0.389042 0.981473 H\n0.249059 0.610958 0.018527 H\n0.872139 0.773043 0.333502 H\n0.127861 0.226957 0.666498 H\n0.945675 0.589815 0.702916 H\n0.054325 0.410185 0.297084 H\n0.650399 0.154830 0.451005 H\n0.349601 0.845170 0.548995 H\n0.624160 0.423546 0.294689 H\n0.375840 0.576454 0.705311 H\n0.413020 0.265152 0.334038 H\n0.586980 0.734848 0.665962 H\n0.445424 0.761442 0.697747 N\n0.554576 0.238558 0.302253 N\n0.718542 0.207839 0.893897 O\n0.281458 0.792161 0.106103 O\n0.148337 0.282454 0.840038 O\n0.851663 0.717546 0.159962 O\n0.886278 0.765818 0.671083 O\n0.113722 0.234182 0.328917 O\n",
"nsites": 22,
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"elements": [
"Cu",
"Sn",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Sn",
"density": 2.8985481528785524,
"density_atomic": 0.12062411322725357,
"volume": 182.384760487751,
"volume_molar": 4.992485000618741,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
"formula_anonymous": "ABC2D6E12",
"energy": -102.13093847,
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"updated_at": "2021-11-28T01:34:46.297000Z",
"spacegroup": 2
},
{
"id": "mp-696152",
"created_at": "2022-09-04T14:46:51.967589Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n4.964232 0.000000 0.000000\n-0.295799 5.745268 0.000000\n-0.267272 -2.056550 6.394788\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.389042 0.981473 0.750941 H\n0.610958 0.018527 0.249059 H\n0.773043 0.333502 0.872139 H\n0.226957 0.666498 0.127861 H\n0.589815 0.702916 0.945675 H\n0.410185 0.297084 0.054325 H\n0.154830 0.451005 0.650399 H\n0.845170 0.548995 0.349601 H\n0.423546 0.294689 0.624160 H\n0.576454 0.705311 0.375840 H\n0.265152 0.334038 0.413020 H\n0.734848 0.665962 0.586980 H\n0.761442 0.697747 0.445424 N\n0.238558 0.302253 0.554576 N\n0.207839 0.893897 0.718542 O\n0.792161 0.106103 0.281458 O\n0.282454 0.840038 0.148337 O\n0.717546 0.159962 0.851663 O\n0.765818 0.671083 0.886278 O\n0.234182 0.328917 0.113722 O\n",
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"density_atomic": 0.1206241226822669,
"volume": 182.38474619168565,
"volume_molar": 4.992484609287295,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
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"energy": -118.10780255,
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"updated_at": "2021-11-28T01:37:38.573000Z",
"spacegroup": 2
},
{
"id": "mp-625054",
"created_at": "2022-09-04T14:47:11.876498Z",
"structure_string": "Al2 H2 O4\n1.0\n1.448859 -6.124873 0.000000\n1.448859 6.124873 0.000000\n0.000000 0.000000 3.736531\nAl H O\n2 2 4\ndirect\n0.318657 0.681343 0.749912 Al\n0.681343 0.318657 0.249912 Al\n0.977674 0.022326 0.563548 H\n0.022326 0.977674 0.063548 H\n0.709798 0.290202 0.749302 O\n0.290202 0.709798 0.249302 O\n0.920533 0.079467 0.755584 O\n0.079467 0.920533 0.255584 O\n",
"nsites": 8,
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"density": 3.00416440924848,
"density_atomic": 0.12063357287220858,
"volume": 66.31653037811193,
"volume_molar": 4.992093508147576,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
"energy": -55.23697205,
"energy_per_atom": -6.90462150625,
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"updated_at": "2021-11-28T01:38:02.947000Z",
"spacegroup": 36
},
{
"id": "mp-1097725",
"created_at": "2022-09-04T14:40:54.454135Z",
"structure_string": "Li1 O2\n1.0\n0.000000 2.316721 2.316721\n2.316721 0.000000 2.316721\n2.316721 2.316721 0.000000\nLi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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"volume": 24.86859225751614,
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"formula_full": "Li1 O2",
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"spacegroup": 225
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{
"id": "mp-699451",
"created_at": "2022-09-04T14:48:29.527585Z",
"structure_string": "Ca4 B6 H26 O26\n1.0\n7.401328 0.000000 0.000000\n-0.654033 8.010066 0.000000\n-3.548594 -3.242420 8.666228\nCa B H O\n4 6 26 26\ndirect\n0.745651 0.922434 0.967400 Ca\n0.254349 0.077566 0.032600 Ca\n0.582537 0.884885 0.326949 Ca\n0.417463 0.115115 0.673051 Ca\n0.366931 0.716346 0.971573 B\n0.633069 0.283654 0.028427 B\n0.308312 0.762622 0.713612 B\n0.691688 0.237378 0.286388 B\n0.150386 0.470972 0.715455 B\n0.849614 0.529028 0.284545 B\n0.628269 0.632814 0.080274 H\n0.371731 0.367186 0.919726 H\n0.147372 0.747909 0.059527 H\n0.852628 0.252091 0.940473 H\n0.508699 0.747148 0.605044 H\n0.491301 0.252852 0.394956 H\n0.087560 0.906528 0.697924 H\n0.912440 0.093472 0.302076 H\n0.036757 0.228970 0.543606 H\n0.963243 0.771030 0.456394 H\n0.879073 0.494549 0.578005 H\n0.120927 0.505451 0.421995 H\n0.934685 0.805659 0.777184 H\n0.065315 0.194341 0.222816 H\n0.898082 0.573568 0.858562 H\n0.101918 0.426432 0.141438 H\n0.832243 0.565807 0.998122 H\n0.167757 0.434193 0.001878 H\n0.806920 0.996668 0.689874 H\n0.193080 0.003332 0.310126 H\n0.824649 0.149630 0.621141 H\n0.175351 0.850370 0.378859 H\n0.351446 0.569857 0.350034 H\n0.648554 0.430143 0.649966 H\n0.575661 0.544339 0.376697 H\n0.424339 0.455661 0.623303 H\n0.582510 0.743194 0.066608 O\n0.417490 0.256806 0.933392 O\n0.287981 0.799233 0.090833 O\n0.712019 0.200767 0.909167 O\n0.349216 0.830508 0.878036 O\n0.650784 0.169492 0.121964 O\n0.497802 0.819942 0.699549 O\n0.502198 0.180058 0.300451 O\n0.167904 0.866313 0.637802 O\n0.832096 0.133687 0.362198 O\n0.244082 0.568850 0.642840 O\n0.755918 0.431150 0.357160 O\n0.143748 0.278221 0.648892 O\n0.856252 0.721779 0.351108 O\n0.943081 0.504556 0.687395 O\n0.056919 0.495444 0.312605 O\n0.266856 0.530052 0.884045 O\n0.733144 0.469948 0.115955 O\n0.944452 0.934315 0.817304 O\n0.055548 0.065685 0.182696 O\n0.881875 0.645449 0.952855 O\n0.118125 0.354551 0.047145 O\n0.728378 0.047833 0.606334 O\n0.271622 0.952167 0.393666 O\n0.490047 0.633256 0.396492 O\n0.509953 0.366744 0.603508 O\n",
"nsites": 62,
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"elements": [
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"density": 2.156945473330869,
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"volume": 513.7784169111127,
"volume_molar": 4.990396687239815,
"formula_full": "Ca4 B6 H26 O26",
"formula_reduced": "Ca2B3(HO)13",
"formula_anonymous": "A2B3C13D13",
"energy": -386.93183937,
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},
{
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{
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{
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}