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{
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{
"id": "mp-673411",
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"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.828530 4.892461\n3.585889 0.000000 4.892461\n3.585889 3.828530 0.000000\nGa H O\n4 4 8\ndirect\n0.327310 0.676743 0.055003 Ga\n0.937114 0.072808 0.670637 Ga\n0.185506 0.320962 0.920812 Ga\n0.571399 0.926910 0.320396 Ga\n0.715868 0.491288 0.214434 H\n0.747652 0.534158 0.681894 H\n0.038232 0.668998 0.529270 H\n0.569858 0.217493 0.497899 H\n0.267145 0.998865 0.730747 O\n0.000865 0.726516 0.008379 O\n0.244355 0.983669 0.248438 O\n0.519571 0.246540 0.991064 O\n0.758616 0.486343 0.012053 O\n0.753051 0.491315 0.502725 O\n0.248516 0.504629 0.487115 O\n0.742390 0.998696 0.500422 O\n",
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{
"id": "mp-766611",
"created_at": "2022-09-04T14:45:26.191641Z",
"structure_string": "Li17 Ni11 O28\n1.0\n5.796322 0.000000 0.000000\n1.554139 6.212723 0.000000\n1.631952 0.930105 13.056565\nLi Ni O\n17 11 28\ndirect\n0.073944 0.938350 0.784209 Li\n0.360070 0.642568 0.927798 Li\n0.712839 0.276104 0.858964 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.287161 0.723896 0.141036 Li\n0.639930 0.357432 0.072202 Li\n0.926056 0.061650 0.215791 Li\n0.718108 0.782476 0.357467 Li\n0.578480 0.428386 0.288361 Li\n0.211497 0.780102 0.357851 Li\n0.860946 0.140535 0.430465 Li\n0.500000 0.500000 0.500000 Li\n0.139054 0.859465 0.569535 Li\n0.281892 0.217524 0.642533 Li\n0.788503 0.219898 0.642149 Li\n0.421520 0.571614 0.711639 Li\n0.566321 0.929968 0.784488 Ni\n0.856176 0.641656 0.928033 Ni\n0.211895 0.284863 0.857068 Ni\n0.143824 0.358344 0.071967 Ni\n0.788105 0.715137 0.142932 Ni\n0.433679 0.070032 0.215512 Ni\n0.079387 0.429937 0.287216 Ni\n0.364851 0.142662 0.429396 Ni\n0.000000 0.500000 0.500000 Ni\n0.635149 0.857338 0.570604 Ni\n0.920613 0.570063 0.712784 Ni\n0.648558 0.626027 0.813287 O\n0.488405 0.234122 0.761478 O\n0.128978 0.588232 0.827384 O\n0.008467 0.266862 0.756689 O\n0.295868 0.979426 0.882512 O\n0.776824 0.940959 0.883803 O\n0.605312 0.677100 0.036587 O\n0.394688 0.322900 0.963413 O\n0.941398 0.329497 0.957152 O\n0.058602 0.670503 0.042848 O\n0.704132 0.020574 0.117488 O\n0.223176 0.059041 0.116197 O\n0.991533 0.733138 0.243311 O\n0.511595 0.765878 0.238522 O\n0.871022 0.411768 0.172616 O\n0.351442 0.373973 0.186713 O\n0.617887 0.102636 0.320585 O\n0.178055 0.112171 0.323101 O\n0.910012 0.807880 0.474029 O\n0.825089 0.461221 0.390225 O\n0.433745 0.844198 0.470924 O\n0.298979 0.445087 0.396227 O\n0.566255 0.155802 0.529076 O\n0.089988 0.192120 0.525971 O\n0.382113 0.897364 0.679415 O\n0.821945 0.887829 0.676899 O\n0.174911 0.538779 0.609775 O\n0.701021 0.554913 0.603773 O\n",
"nsites": 56,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.279052914159945,
"density_atomic": 0.11910352021050538,
"volume": 470.1792180535449,
"volume_molar": 5.056223988473536,
"formula_full": "Li17 Ni11 O28",
"formula_reduced": "Li17Ni11O28",
"formula_anonymous": "A11B17C28",
"energy": -319.16545975,
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"updated_at": "2021-11-28T01:37:01.630000Z",
"spacegroup": 2
},
{
"id": "mp-3547",
"created_at": "2022-09-04T14:42:24.321938Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.830907 0.000000 0.000000\n0.000000 4.981026 0.000000\n0.000000 0.000000 6.978868\nMg Si O\n4 4 12\ndirect\n0.514619 0.556068 0.250000 Mg\n0.014619 0.943932 0.750000 Mg\n0.985381 0.056068 0.250000 Mg\n0.485381 0.443932 0.750000 Mg\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.196586 0.201751 0.946622 O\n0.696586 0.298249 0.053378 O\n0.303414 0.701751 0.553378 O\n0.803414 0.798249 0.446622 O\n0.803414 0.798249 0.053378 O\n0.303414 0.701751 0.946622 O\n0.696586 0.298249 0.446622 O\n0.196586 0.201751 0.553378 O\n0.103242 0.465406 0.250000 O\n0.603242 0.034594 0.750000 O\n0.396758 0.965406 0.250000 O\n0.896758 0.534594 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.970648558474681,
"density_atomic": 0.11909609615369572,
"volume": 167.93161695400687,
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"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
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"updated_at": "2021-11-28T01:35:44.778000Z",
"spacegroup": 62
},
{
"id": "mp-626271",
"created_at": "2022-09-04T14:44:20.349647Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.130501 0.000000 0.000000\n0.000144 6.407916 0.000000\n-0.068501 -0.416827 11.543447\nSr H O\n2 32 20\ndirect\n0.995683 0.997657 0.501746 Sr\n0.004755 0.998921 0.998568 Sr\n0.540709 0.961699 0.629013 H\n0.611713 0.728279 0.601462 H\n0.269913 0.191003 0.707858 H\n0.385314 0.280479 0.594649 H\n0.716139 0.390980 0.600180 H\n0.960591 0.446959 0.631240 H\n0.210177 0.743810 0.705920 H\n0.276219 0.609403 0.593037 H\n0.705913 0.118601 0.209456 H\n0.609251 0.267804 0.110611 H\n0.444405 0.958066 0.121786 H\n0.386108 0.720011 0.106408 H\n0.967935 0.598462 0.065997 H\n0.726468 0.611139 0.106622 H\n0.035023 0.387533 0.166656 H\n0.274749 0.387131 0.108016 H\n0.300194 0.100250 0.294565 H\n0.397340 0.270526 0.389769 H\n0.558957 0.950101 0.376644 H\n0.643366 0.720927 0.375827 H\n0.277282 0.607753 0.383950 H\n0.098425 0.696755 0.292964 H\n0.975536 0.400981 0.360972 H\n0.728181 0.374019 0.386799 H\n0.436581 0.948946 0.869002 H\n0.383144 0.714554 0.894880 H\n0.605532 0.269467 0.891665 H\n0.692462 0.110120 0.789925 H\n0.033160 0.383820 0.843043 H\n0.275602 0.376532 0.889618 H\n0.884388 0.681392 0.793770 H\n0.724296 0.605032 0.894157 H\n0.487430 0.493272 0.549883 O\n0.501894 0.491241 0.066225 O\n0.496363 0.485150 0.420293 O\n0.500859 0.491240 0.936124 O\n0.669289 0.867638 0.629941 O\n0.325431 0.147594 0.630376 O\n0.855931 0.330499 0.632148 O\n0.146453 0.685518 0.632923 O\n0.668513 0.123521 0.126601 O\n0.318992 0.860422 0.126259 O\n0.877791 0.671724 0.124084 O\n0.146545 0.297105 0.131390 O\n0.335283 0.119433 0.377217 O\n0.693012 0.865402 0.363795 O\n0.123000 0.665352 0.374615 O\n0.862517 0.292020 0.361453 O\n0.316004 0.845679 0.864034 O\n0.665487 0.122873 0.873614 O\n0.152497 0.285600 0.856517 O\n0.875354 0.663052 0.877476 O\n",
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],
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"formula_full": "Sr2 H32 O20",
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"energy": -284.56955029,
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"spacegroup": 1
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{
"id": "mp-8365",
"created_at": "2022-09-04T14:41:09.038868Z",
"structure_string": "Mn4 B4\n1.0\n2.983419 0.000000 0.000000\n0.000000 4.123497 0.000000\n0.000000 0.000000 5.461987\nMn B\n4 4\ndirect\n0.250000 0.377001 0.674749 Mn\n0.750000 0.622999 0.325251 Mn\n0.750000 0.877001 0.825251 Mn\n0.250000 0.122999 0.174749 Mn\n0.250000 0.885147 0.533297 B\n0.750000 0.114853 0.466703 B\n0.750000 0.385147 0.966703 B\n0.250000 0.614853 0.033297 B\n",
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],
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"density": 6.499320317614377,
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"volume": 67.19401566852842,
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"formula_full": "Mn4 B4",
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"energy": -67.36911695,
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"spacegroup": 62
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{
"id": "mp-1221636",
"created_at": "2022-09-04T14:42:21.778175Z",
"structure_string": "Mn1 Cr1 B2\n1.0\n1.481356 -3.864056 0.000000\n1.481356 3.864056 0.000000\n0.000000 0.000000 2.934807\nMn Cr B\n1 1 2\ndirect\n0.857120 0.142880 0.000000 Mn\n0.144290 0.855710 0.500000 Cr\n0.432479 0.567521 0.500000 B\n0.566111 0.433889 0.000000 B\n",
"nsites": 4,
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{
"id": "mp-626563",
"created_at": "2022-09-04T14:41:01.531055Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.400597 0.000000 0.000000\n-0.320089 6.594797 0.000000\n-0.712365 -0.237529 10.745918\nCa H O\n2 32 20\ndirect\n0.029572 0.956889 0.272481 Ca\n0.005672 0.977176 0.746158 Ca\n0.632043 0.286600 0.373347 H\n0.604907 0.047925 0.378943 H\n0.375520 0.871844 0.447652 H\n0.438818 0.715915 0.345078 H\n0.854320 0.623264 0.386654 H\n0.267885 0.365310 0.348142 H\n0.093059 0.302349 0.444947 H\n0.635656 0.761179 0.875097 H\n0.476092 0.034713 0.871700 H\n0.302352 0.145112 0.942918 H\n0.776109 0.239148 0.879393 H\n0.953433 0.411921 0.874616 H\n0.242735 0.629348 0.846032 H\n0.133442 0.712398 0.963411 H\n0.337556 0.719818 0.632493 H\n0.149407 0.786247 0.534770 H\n0.560063 0.030448 0.648980 H\n0.704993 0.143731 0.558398 H\n0.234632 0.388628 0.629935 H\n0.994592 0.429971 0.628635 H\n0.698242 0.614153 0.649904 H\n0.863133 0.700207 0.551447 H\n0.353832 0.015035 0.115101 H\n0.351496 0.249669 0.142354 H\n0.630440 0.880186 0.173906 H\n0.710311 0.904926 0.003844 H\n0.042191 0.603378 0.129361 H\n0.288343 0.629731 0.142260 H\n0.949969 0.364143 0.236206 H\n0.892752 0.313701 0.090109 H\n0.432411 0.371732 0.814967 H\n0.630089 0.456798 0.170311 H\n0.707210 0.163490 0.401410 O\n0.401155 0.864261 0.357813 O\n0.935026 0.743405 0.419401 O\n0.126957 0.287010 0.356118 O\n0.682427 0.900888 0.899696 O\n0.352978 0.127013 0.858457 O\n0.924267 0.272102 0.902191 O\n0.110681 0.689493 0.871717 O\n0.258426 0.846803 0.597567 O\n0.695561 0.104595 0.647763 O\n0.090477 0.318298 0.613944 O\n0.848574 0.663761 0.643204 O\n0.261396 0.128045 0.110223 O\n0.747697 0.930675 0.128533 O\n0.161048 0.706921 0.121669 O\n0.877676 0.413829 0.157697 O\n0.485157 0.482455 0.323717 O\n0.461344 0.520860 0.803737 O\n0.449159 0.536933 0.666258 O\n0.476657 0.466340 0.185783 O\n",
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"formula_full": "Ca2 H32 O20",
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"spacegroup": 1
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{
"id": "mp-24696",
"created_at": "2022-09-04T14:45:11.220864Z",
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{
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{
"id": "mp-696735",
"created_at": "2022-09-04T14:43:34.029292Z",
"structure_string": "H24 O12\n1.0\n6.695242 0.000000 0.000000\n0.000000 6.695242 0.000000\n0.000000 0.000000 6.747659\nH O\n24 12\ndirect\n0.484594 0.163875 0.535669 H\n0.515406 0.836125 0.035669 H\n0.663875 0.015406 0.285669 H\n0.336125 0.984594 0.785669 H\n0.836125 0.515406 0.964331 H\n0.163875 0.484594 0.464331 H\n0.015406 0.663875 0.714331 H\n0.984594 0.336125 0.214331 H\n0.617311 0.342483 0.456981 H\n0.382689 0.657517 0.956981 H\n0.842483 0.882689 0.206981 H\n0.157517 0.117311 0.706981 H\n0.657517 0.382689 0.043019 H\n0.342483 0.617311 0.543019 H\n0.882689 0.842483 0.793019 H\n0.117311 0.157517 0.293019 H\n0.801740 0.133737 0.641769 H\n0.198260 0.866263 0.141769 H\n0.633737 0.698260 0.391769 H\n0.366263 0.301740 0.891769 H\n0.866263 0.198260 0.858231 H\n0.133737 0.801740 0.358231 H\n0.698260 0.633737 0.608231 H\n0.301740 0.366263 0.108231 H\n0.898262 0.101738 0.750000 O\n0.101738 0.898262 0.250000 O\n0.601738 0.601738 0.500000 O\n0.398262 0.398262 0.000000 O\n0.612138 0.194746 0.465110 O\n0.387862 0.805254 0.965110 O\n0.694746 0.887862 0.215110 O\n0.305254 0.112138 0.715110 O\n0.805254 0.387862 0.034890 O\n0.194746 0.612138 0.534890 O\n0.887862 0.694746 0.784890 O\n0.112138 0.305254 0.284890 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.1868222360373095,
"density_atomic": 0.11901914205581948,
"volume": 302.4723534229154,
"volume_molar": 5.059808578670179,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -186.24912665,
"energy_per_atom": -5.1735868513888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.00512665,
"band_gap": 5.4898,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.576000Z",
"spacegroup": 92
}
]
}