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{
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{
"id": "mp-30084",
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"structure_string": "Al4 Fe2 O8\n1.0\n5.047059 -0.045969 2.951607\n-5.017983 0.005168 2.901292\n-1.638499 -4.773854 2.951331\nAl Fe O\n4 2 8\ndirect\n0.500013 0.000012 0.500004 Al\n0.000015 0.500029 0.499987 Al\n0.000004 0.500017 0.000020 Al\n0.000001 0.999990 0.500018 Al\n0.374964 0.249709 0.875052 Fe\n0.624955 0.750192 0.124852 Fe\n0.203071 0.469438 0.262224 O\n0.231686 0.969494 0.733611 O\n0.237837 0.969497 0.296904 O\n0.233608 0.530522 0.731689 O\n0.762208 0.030568 0.703083 O\n0.766365 0.469491 0.268340 O\n0.796928 0.530517 0.737827 O\n0.768345 0.030523 0.266388 O\n",
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"spacegroup": 227
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{
"id": "mp-19159",
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"structure_string": "Ca2 Pd1 W1 O6\n1.0\n0.000000 4.068385 4.068385\n4.068385 0.000000 4.068385\n4.068385 4.068385 0.000000\nCa Pd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 W\n0.762673 0.237327 0.762673 O\n0.237327 0.237327 0.762673 O\n0.762673 0.762673 0.237327 O\n0.762673 0.237327 0.237327 O\n0.237327 0.762673 0.237327 O\n0.237327 0.762673 0.762673 O\n",
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"W",
"O"
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"volume": 134.67783580342996,
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"formula_full": "Ca2 Pd1 W1 O6",
"formula_reduced": "Ca2PdWO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:31.533000Z",
"spacegroup": 225
},
{
"id": "mp-867206",
"created_at": "2022-09-04T14:44:12.851154Z",
"structure_string": "Li1 Cd2 Pt1\n1.0\n0.000000 3.286235 3.286235\n3.286235 0.000000 3.286235\n3.286235 3.286235 0.000000\nLi Cd Pt\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Li-Pt",
"density": 9.98609020789973,
"density_atomic": 0.05635521945316437,
"volume": 70.97834129320205,
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"formula_full": "Li1 Cd2 Pt1",
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"updated_at": "2021-11-28T01:36:29.263000Z",
"spacegroup": 225
},
{
"id": "mp-1077034",
"created_at": "2022-09-04T14:44:12.864345Z",
"structure_string": "Nd2 Mg2 Sn2\n1.0\n-2.258361 2.258361 8.112401\n2.258361 -2.258361 8.112401\n2.258361 2.258361 -8.112401\nNd Mg Sn\n2 2 2\ndirect\n0.664355 0.664355 0.000000 Nd\n0.335645 0.335645 0.000000 Nd\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.866879 0.866879 0.000000 Sn\n0.133121 0.133121 0.000000 Sn\n",
"nsites": 6,
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"density": 5.764392996362888,
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"formula_full": "Nd2 Mg2 Sn2",
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"spacegroup": 139
},
{
"id": "mp-581770",
"created_at": "2022-09-04T14:44:12.902403Z",
"structure_string": "Sm4 Al23 Ni6\n1.0\n2.054037 7.970863 0.000000\n-2.054037 7.970863 0.000000\n0.000000 7.190190 16.867739\nSm Al Ni\n4 23 6\ndirect\n0.264787 0.264787 0.781658 Sm\n0.570964 0.570964 0.593186 Sm\n0.735213 0.735213 0.218342 Sm\n0.429036 0.429036 0.406814 Sm\n0.467814 0.467814 0.782184 Al\n0.081628 0.081628 0.313509 Al\n0.609023 0.609023 0.838463 Al\n0.255332 0.255332 0.954127 Al\n0.623386 0.623386 0.404794 Al\n0.089945 0.089945 0.950302 Al\n0.532186 0.532186 0.217816 Al\n0.202250 0.202250 0.479166 Al\n0.909762 0.909762 0.279695 Al\n0.390977 0.390977 0.161537 Al\n0.910055 0.910055 0.049698 Al\n0.744668 0.744668 0.045873 Al\n0.376614 0.376614 0.595206 Al\n0.275853 0.275853 0.324286 Al\n0.855750 0.855750 0.857683 Al\n0.144250 0.144250 0.142317 Al\n0.432541 0.432541 0.940145 Al\n0.797750 0.797750 0.520834 Al\n0.567459 0.567459 0.059855 Al\n0.724147 0.724147 0.675714 Al\n0.918372 0.918372 0.686491 Al\n0.090238 0.090238 0.720305 Al\n0.000000 0.000000 0.500000 Al\n0.992324 0.992324 0.135593 Ni\n0.007676 0.007676 0.864407 Ni\n0.310448 0.310448 0.067204 Ni\n0.689552 0.689552 0.932796 Ni\n0.773050 0.773050 0.398318 Ni\n0.226950 0.226950 0.601682 Ni\n",
"nsites": 33,
"nelements": 3,
"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Ni-Sm",
"density": 4.732622351894138,
"density_atomic": 0.059746636971935475,
"volume": 552.3323432497288,
"volume_molar": 10.07946399197122,
"formula_full": "Sm4 Al23 Ni6",
"formula_reduced": "Sm4Al23Ni6",
"formula_anonymous": "A4B6C23",
"energy": -156.79423253,
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"updated_at": "2021-11-28T01:36:36.630000Z",
"spacegroup": 12
},
{
"id": "mp-1229286",
"created_at": "2022-09-04T14:44:13.568661Z",
"structure_string": "Ba51 Pd24 O10\n1.0\n-7.963381 -7.961251 0.022149\n0.040027 7.943232 -7.939914\n15.994870 -15.946271 -16.019380\nBa Pd O\n51 24 10\ndirect\n0.333352 0.666845 0.916234 Ba\n0.999300 -0.000029 0.250307 Ba\n0.666745 0.333534 0.583425 Ba\n0.130967 0.868133 0.967291 Ba\n0.798425 0.201524 0.300653 Ba\n0.464628 0.535176 0.634100 Ba\n0.131341 0.262348 0.967038 Ba\n0.797267 0.596032 0.300612 Ba\n0.465100 0.929893 0.633746 Ba\n0.333109 0.666332 0.765387 Ba\n0.000291 0.999742 0.099307 Ba\n0.666547 0.333063 0.432101 Ba\n0.736435 0.867806 0.967267 Ba\n0.403261 0.201814 0.300481 Ba\n0.070467 0.535090 0.633930 Ba\n0.788876 0.576358 0.886916 Ba\n0.456626 0.911783 0.219103 Ba\n0.121780 0.243218 0.553676 Ba\n0.563478 0.463714 0.774939 Ba\n0.218499 0.782005 0.109258 Ba\n0.896991 0.130597 0.441661 Ba\n0.432080 0.214634 0.891825 Ba\n0.087744 0.542457 0.219117 Ba\n0.766499 0.882046 0.558361 Ba\n0.549947 0.099530 0.775551 Ba\n0.198284 0.432114 0.108997 Ba\n0.883528 0.765999 0.442134 Ba\n0.783173 0.216358 0.892503 Ba\n0.448405 0.550173 0.224257 Ba\n0.115891 0.881834 0.558486 Ba\n0.900318 0.463972 0.774867 Ba\n0.567350 0.801076 0.109064 Ba\n0.234129 0.131223 0.441726 Ba\n0.876185 0.752667 0.696070 Ba\n0.542090 0.084810 0.030733 Ba\n0.209058 0.419705 0.362567 Ba\n0.104472 0.866365 0.809411 Ba\n0.783047 0.216499 0.141703 Ba\n0.437883 0.533479 0.476096 Ba\n0.238369 0.119251 0.690684 Ba\n0.915063 0.458445 0.030726 Ba\n0.573116 0.787221 0.357174 Ba\n0.119745 0.239254 0.809468 Ba\n0.803973 0.571062 0.142305 Ba\n0.452924 0.905603 0.476139 Ba\n0.881061 0.119191 0.690506 Ba\n0.549628 0.451879 0.025044 Ba\n0.214094 0.784795 0.357333 Ba\n0.762381 0.866335 0.809304 Ba\n0.428395 0.196116 0.142233 Ba\n0.095598 0.532737 0.476154 Ba\n0.477658 0.517094 0.880143 Pd\n0.148265 0.855626 0.213996 Pd\n0.811108 0.184270 0.546879 Pd\n0.479675 0.959824 0.879247 Pd\n0.148657 0.292310 0.213580 Pd\n0.812645 0.626072 0.546274 Pd\n0.664558 0.330268 0.693241 Pd\n0.336537 0.665583 0.026133 Pd\n0.997263 0.996200 0.359971 Pd\n0.040355 0.518187 0.879198 Pd\n0.706850 0.851661 0.214376 Pd\n0.372598 0.184334 0.547216 Pd\n0.194832 0.807922 0.701352 Pd\n0.860823 0.139756 0.034128 Pd\n0.527050 0.473889 0.368044 Pd\n0.193196 0.386194 0.701632 Pd\n0.860568 0.721914 0.034654 Pd\n0.526670 0.052885 0.368443 Pd\n0.000418 0.001215 0.895008 Pd\n0.666232 0.334196 0.228661 Pd\n0.334067 0.668240 0.561658 Pd\n0.612741 0.807592 0.701400 Pd\n0.279619 0.140387 0.034000 Pd\n0.945472 0.473425 0.368640 Pd\n0.663365 0.327034 0.834265 O\n0.336126 0.663749 0.168267 O\n0.996636 0.993923 0.501053 O\n0.001236 0.002564 0.748968 O\n0.666047 0.335456 0.081862 O\n0.334304 0.669585 0.415598 O\n0.501146 0.000714 0.125066 O\n0.166868 0.333544 0.457966 O\n0.833788 0.667027 0.791303 O\n0.999379 0.498884 0.125141 O\n",
"nsites": 85,
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],
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"volume": 3024.6944553727826,
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"formula_full": "Ba51 Pd24 O10",
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"spacegroup": 1
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{
"id": "mp-1102758",
"created_at": "2022-09-04T14:44:12.855473Z",
"structure_string": "Lu4 Ga4 Ni4\n1.0\n4.250639 0.000000 0.000000\n0.000000 6.687062 0.000000\n0.000000 0.000000 7.164824\nLu Ga Ni\n4 4 4\ndirect\n0.250000 0.018100 0.802425 Lu\n0.250000 0.518100 0.697575 Lu\n0.750000 0.981900 0.197575 Lu\n0.750000 0.481900 0.302425 Lu\n0.250000 0.183404 0.419754 Ga\n0.250000 0.683404 0.080246 Ga\n0.750000 0.816596 0.580246 Ga\n0.750000 0.316596 0.919754 Ga\n0.250000 0.793232 0.409140 Ni\n0.250000 0.293232 0.090860 Ni\n0.750000 0.206768 0.590860 Ni\n0.750000 0.706768 0.909140 Ni\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.894772282542265,
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"volume": 203.65501033177821,
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"formula_full": "Lu4 Ga4 Ni4",
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},
{
"id": "mp-867199",
"created_at": "2022-09-04T14:44:12.860371Z",
"structure_string": "Pm3 Tl1\n1.0\n4.967923 0.000000 0.000000\n0.000000 4.967923 0.000000\n0.000000 0.000000 4.967923\nPm Tl\n3 1\ndirect\n0.000000 0.500000 0.500000 Pm\n0.500000 0.000000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 122.60962600382136,
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{
"id": "mp-646749",
"created_at": "2022-09-04T14:44:12.861639Z",
"structure_string": "Nb8 Ni16 O36\n1.0\n5.122533 0.000000 0.000000\n0.000000 8.812515 0.000000\n0.000000 0.000000 14.490882\nNb Ni O\n8 16 36\ndirect\n0.498310 0.530849 0.355315 Nb\n0.998310 0.969151 0.355315 Nb\n0.001690 0.969151 0.855315 Nb\n0.501690 0.530849 0.855315 Nb\n0.498310 0.469151 0.144685 Nb\n0.998310 0.030849 0.144685 Nb\n0.501690 0.469151 0.644685 Nb\n0.001690 0.030849 0.644685 Nb\n0.994530 0.664717 0.002933 Ni\n0.501028 0.837243 0.186748 Ni\n0.505470 0.164717 0.997067 Ni\n0.998972 0.337243 0.813252 Ni\n0.494530 0.835283 0.002933 Ni\n0.498972 0.162757 0.813252 Ni\n0.505470 0.835283 0.502933 Ni\n0.501028 0.162757 0.313252 Ni\n0.001028 0.337243 0.313252 Ni\n0.001028 0.662757 0.186748 Ni\n0.494530 0.164717 0.497067 Ni\n0.005470 0.335283 0.997067 Ni\n0.994530 0.335283 0.497067 Ni\n0.998972 0.662757 0.686748 Ni\n0.498972 0.837243 0.686748 Ni\n0.005470 0.664717 0.502933 Ni\n0.647000 0.350454 0.749178 O\n0.827312 0.835005 0.597058 O\n0.672688 0.335005 0.402942 O\n0.327312 0.664995 0.597058 O\n0.209695 0.500000 0.750000 O\n0.170453 0.170971 0.071052 O\n0.329547 0.329029 0.571052 O\n0.834466 0.503803 0.585178 O\n0.829547 0.170971 0.571052 O\n0.670453 0.329029 0.071052 O\n0.327312 0.335005 0.902942 O\n0.172688 0.164995 0.402942 O\n0.665534 0.996197 0.085178 O\n0.353000 0.350454 0.249178 O\n0.334466 0.996197 0.585178 O\n0.147000 0.850454 0.750822 O\n0.672688 0.664995 0.097058 O\n0.165534 0.496197 0.414822 O\n0.329547 0.670971 0.928948 O\n0.790305 0.500000 0.250000 O\n0.853000 0.149546 0.249178 O\n0.853000 0.850454 0.250822 O\n0.647000 0.649546 0.750822 O\n0.834466 0.496197 0.914822 O\n0.290305 0.000000 0.250000 O\n0.165534 0.503803 0.085178 O\n0.172688 0.835005 0.097058 O\n0.665534 0.003803 0.414822 O\n0.709695 0.000000 0.750000 O\n0.170453 0.829029 0.428948 O\n0.670453 0.670971 0.428948 O\n0.334466 0.003803 0.914822 O\n0.147000 0.149546 0.749178 O\n0.829547 0.829029 0.928948 O\n0.353000 0.649546 0.250822 O\n0.827312 0.164995 0.902942 O\n",
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{
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"elements": [
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{
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"structure_string": "Li4 S4 N4 O16\n1.0\n5.444143 0.000000 0.000000\n0.000000 8.847012 0.000000\n0.000000 0.041147 9.230623\nLi S N O\n4 4 4 16\ndirect\n0.220688 0.680779 0.416333 Li\n0.720688 0.319221 0.583667 Li\n0.257491 0.177685 0.088000 Li\n0.757491 0.822315 0.912000 Li\n0.252389 0.797806 0.089794 S\n0.752389 0.202194 0.910206 S\n0.228303 0.297810 0.424065 S\n0.728303 0.702190 0.575935 S\n0.719883 0.495732 0.217081 N\n0.219883 0.504268 0.782919 N\n0.760381 0.004202 0.296215 N\n0.260381 0.995798 0.703785 N\n0.235006 0.960813 0.129834 O\n0.735006 0.039187 0.870166 O\n0.162515 0.701970 0.209323 O\n0.662515 0.298030 0.790677 O\n0.099800 0.775687 0.958253 O\n0.599800 0.224313 0.041747 O\n0.513818 0.763016 0.059632 O\n0.013818 0.236984 0.940368 O\n0.238506 0.463180 0.442925 O\n0.738506 0.536820 0.557075 O\n0.155682 0.267926 0.271443 O\n0.655682 0.732074 0.728557 O\n0.031454 0.229437 0.515354 O\n0.531454 0.770563 0.484646 O\n0.466883 0.227897 0.460374 O\n0.966883 0.772103 0.539626 O\n",
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"density_atomic": 0.06297974198212057,
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"formula_full": "Li4 S4 N4 O16",
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{
"id": "mp-27826",
"created_at": "2022-09-04T14:44:13.078629Z",
"structure_string": "K2 Mo1 Cl6\n1.0\n0.000000 5.016680 5.016680\n5.016680 0.000000 5.016680\n5.016680 5.016680 0.000000\nK Mo Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Mo\n0.239004 0.760996 0.760996 Cl\n0.239004 0.239004 0.760996 Cl\n0.760996 0.760996 0.239004 Cl\n0.760996 0.239004 0.239004 Cl\n0.239004 0.760996 0.239004 Cl\n0.760996 0.239004 0.760996 Cl\n",
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"formula_full": "K2 Mo1 Cl6",
"formula_reduced": "K2MoCl6",
"formula_anonymous": "AB2C6",
"energy": -40.31474047,
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"updated_at": "2021-11-28T01:36:28.339000Z",
"spacegroup": 225
}
]
}