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{
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{
"id": "mp-1022081",
"created_at": "2022-09-04T14:48:12.420248Z",
"structure_string": "Mg6 Co1 C1\n1.0\n4.070075 -4.527124 0.000000\n4.070075 4.527124 0.000000\n0.000000 0.000000 3.835783\nMg Co C\n6 1 1\ndirect\n0.395237 0.109158 0.500000 Mg\n0.890842 0.604763 0.500000 Mg\n0.203788 0.435002 0.000000 Mg\n0.564998 0.796212 0.000000 Mg\n0.713128 0.286872 0.000000 Mg\n0.090989 0.909011 0.000000 Mg\n0.896832 0.103168 0.500000 Co\n0.244190 0.755810 0.500000 C\n",
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{
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"structure_string": "Li1 Nb2 P2 O10\n1.0\n4.147202 -0.056400 -0.056400\n-0.086920 6.647371 0.107463\n-0.086920 0.107463 6.647371\nLi Nb P O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.242607 0.737656 0.737656 Nb\n0.757393 0.262344 0.262344 Nb\n0.500000 0.753144 0.246856 P\n0.500000 0.246856 0.753144 P\n0.704574 0.563548 0.248624 O\n0.718261 0.945176 0.241727 O\n0.193974 0.246857 0.246857 O\n0.806026 0.753143 0.753143 O\n0.718261 0.241727 0.945176 O\n0.704574 0.248624 0.563548 O\n0.295426 0.751376 0.436452 O\n0.281739 0.054824 0.758273 O\n0.295426 0.436452 0.751376 O\n0.281739 0.758273 0.054824 O\n",
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"formula_full": "Li1 Nb2 P2 O10",
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{
"id": "mp-757478",
"created_at": "2022-09-04T14:48:12.496739Z",
"structure_string": "Li4 Mn3 Cr3 Fe2 O16\n1.0\n2.912755 5.061534 0.000000\n-2.912755 5.061534 0.000000\n0.000000 0.065967 9.542608\nLi Mn Cr Fe O\n4 3 3 2 16\ndirect\n0.668873 0.668873 0.892431 Li\n0.996862 0.996862 0.997819 Li\n0.998052 0.998052 0.496203 Li\n0.333721 0.333721 0.392052 Li\n0.829942 0.829942 0.215652 Mn\n0.169987 0.659545 0.715678 Mn\n0.659545 0.169987 0.715678 Mn\n0.340270 0.827787 0.213503 Cr\n0.827787 0.340270 0.213503 Cr\n0.169142 0.169142 0.715059 Cr\n0.664357 0.664357 0.492583 Fe\n0.332063 0.332063 0.994757 Fe\n0.323438 0.833038 0.602393 O\n0.517723 0.517723 0.332416 O\n0.671690 0.671690 0.105964 O\n0.995901 0.995901 0.309329 O\n0.996099 0.996099 0.810192 O\n0.833038 0.323438 0.602393 O\n0.519203 0.962515 0.332954 O\n0.962515 0.519203 0.332954 O\n0.159626 0.159626 0.103767 O\n0.836607 0.836607 0.605174 O\n0.038996 0.483344 0.832683 O\n0.483344 0.038996 0.832683 O\n0.337239 0.337239 0.609288 O\n0.161426 0.671459 0.103397 O\n0.481404 0.481404 0.833337 O\n0.671459 0.161426 0.103397 O\n",
"nsites": 28,
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"elements": [
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"density": 4.226964679819784,
"density_atomic": 0.09951185841542426,
"volume": 281.37350106668316,
"volume_molar": 6.0516815341342,
"formula_full": "Li4 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li4Mn3Cr3(FeO8)2",
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"energy": -217.98026052,
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"spacegroup": 8
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{
"id": "mp-1020714",
"created_at": "2022-09-04T14:48:12.372213Z",
"structure_string": "Y16 Al4 Si4 N4 O32\n1.0\n10.497647 0.000000 0.000000\n0.000000 7.667135 0.000000\n0.000000 3.690351 10.355412\nY Al Si N O\n16 4 4 4 32\ndirect\n0.620006 0.173647 0.930486 Y\n0.120006 0.826353 0.569514 Y\n0.379994 0.826353 0.069514 Y\n0.879994 0.173647 0.430486 Y\n0.626910 0.656105 0.919547 Y\n0.126910 0.343895 0.580453 Y\n0.373090 0.343895 0.080453 Y\n0.873090 0.656105 0.419547 Y\n0.909291 0.470201 0.808386 Y\n0.409291 0.529799 0.691614 Y\n0.090709 0.529799 0.191614 Y\n0.590709 0.470201 0.308386 Y\n0.899332 0.979883 0.780027 Y\n0.399332 0.020117 0.719973 Y\n0.100668 0.020117 0.219973 Y\n0.600668 0.979883 0.280027 Y\n0.685818 0.264673 0.630855 Al\n0.185818 0.735327 0.869145 Al\n0.314182 0.735327 0.369145 Al\n0.814182 0.264673 0.130855 Al\n0.683410 0.846612 0.614969 Si\n0.183410 0.153388 0.885031 Si\n0.316590 0.153388 0.385031 Si\n0.816590 0.846612 0.114969 Si\n0.743920 0.050980 0.612423 N\n0.243920 0.949020 0.887577 N\n0.256080 0.949020 0.387577 N\n0.756080 0.050980 0.112423 N\n0.525943 0.283540 0.675557 O\n0.025943 0.716460 0.824443 O\n0.474057 0.716460 0.324443 O\n0.974057 0.283540 0.175557 O\n0.532185 0.804369 0.663534 O\n0.032185 0.195631 0.836466 O\n0.467815 0.195631 0.336466 O\n0.967815 0.804369 0.163534 O\n0.776234 0.256054 0.771543 O\n0.276234 0.743946 0.728457 O\n0.223766 0.743946 0.228457 O\n0.723766 0.256054 0.271543 O\n0.762005 0.692937 0.735838 O\n0.262005 0.307063 0.764162 O\n0.237995 0.307063 0.264162 O\n0.737995 0.692937 0.235838 O\n0.730869 0.423970 0.479905 O\n0.230869 0.576030 0.020095 O\n0.269131 0.576030 0.520095 O\n0.769131 0.423970 0.979905 O\n0.706246 0.823562 0.472562 O\n0.206246 0.176438 0.027438 O\n0.293754 0.176438 0.527438 O\n0.793754 0.823562 0.972562 O\n0.995165 0.568031 0.606155 O\n0.495165 0.431969 0.893845 O\n0.004835 0.431969 0.393845 O\n0.504835 0.568031 0.106155 O\n0.023122 0.073981 0.601948 O\n0.523122 0.926019 0.898052 O\n0.976878 0.926019 0.398052 O\n0.476878 0.073981 0.101948 O\n",
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"formula_full": "Y16 Al4 Si4 N4 O32",
"formula_reduced": "Y4AlSiNO8",
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"energy": -544.46377545,
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"spacegroup": 14
},
{
"id": "mp-1113440",
"created_at": "2022-09-04T14:48:12.380106Z",
"structure_string": "Cs2 Tm1 Ag1 Cl6\n1.0\n0.000000 5.401103 5.401103\n5.401103 0.000000 5.401103\n5.401103 5.401103 0.000000\nCs Tm Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Ag\n0.758248 0.241752 0.241752 Cl\n0.241752 0.241752 0.758248 Cl\n0.241752 0.758248 0.758248 Cl\n0.241752 0.758248 0.241752 Cl\n0.758248 0.241752 0.758248 Cl\n0.758248 0.758248 0.241752 Cl\n",
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],
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"volume": 315.1210203008154,
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"formula_full": "Cs2 Tm1 Ag1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1207231",
"created_at": "2022-09-04T14:48:12.387626Z",
"structure_string": "Li1 In1 Ir1\n1.0\n-2.181869 -3.779109 0.000000\n-2.181869 3.779109 0.000000\n0.000000 0.000000 -2.904238\nLi In Ir\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 Ir\n",
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"formula_full": "Li1 In1 Ir1",
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{
"id": "mp-1228521",
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"structure_string": "Ba2 La1 Fe3 O9\n1.0\n2.821249 -4.886547 0.000000\n2.821249 4.886547 0.000000\n0.000000 0.000000 6.878809\nBa La Fe O\n2 1 3 9\ndirect\n0.666667 0.333333 0.335328 Ba\n0.333333 0.666667 0.664672 Ba\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.833600 Fe\n0.333333 0.666667 0.166400 Fe\n0.677103 0.838551 0.320903 O\n0.322897 0.161449 0.679097 O\n0.000000 0.500000 0.000000 O\n0.838551 0.677103 0.679097 O\n0.500000 0.000000 0.000000 O\n0.161449 0.322897 0.320903 O\n0.838551 0.161449 0.679097 O\n0.500000 0.500000 0.000000 O\n0.161449 0.838551 0.320903 O\n",
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{
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"structure_string": "Y5 Mg1 Mo2 O12\n1.0\n6.017462 0.137054 -0.090121\n-2.844698 5.920029 -1.869478\n-0.146229 0.032675 7.628933\nY Mg Mo O\n5 1 2 12\ndirect\n0.512844 0.981966 0.510787 Y\n0.179773 0.329125 0.790456 Y\n0.778027 0.589029 0.165655 Y\n0.775712 0.580065 0.653502 Y\n0.168276 0.345076 0.357552 Y\n0.283543 0.634681 0.138606 Mg\n0.726235 0.982953 0.993776 Mo\n0.246978 0.988111 0.998905 Mo\n0.971605 0.973635 0.804564 O\n0.980103 0.969749 0.179979 O\n0.498371 0.959129 0.191982 O\n0.496689 0.005065 0.805194 O\n0.610852 0.670603 0.429937 O\n0.897067 0.292778 0.564099 O\n0.392250 0.276395 0.563511 O\n0.364800 0.351761 0.093648 O\n0.082212 0.631746 0.918780 O\n0.576002 0.626197 0.902693 O\n0.907502 0.323649 0.100581 O\n0.144910 0.682731 0.380436 O\n",
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{
"id": "mp-1247140",
"created_at": "2022-09-04T14:48:12.394476Z",
"structure_string": "Sr10 Ru4 N12\n1.0\n6.285583 -0.131971 -0.089651\n-3.662312 5.845500 0.000000\n-2.266638 -1.420089 13.021510\nSr Ru N\n10 4 12\ndirect\n0.126802 0.802108 0.998625 Sr\n0.873198 0.675305 0.501375 Sr\n0.873198 0.197892 0.001375 Sr\n0.126802 0.324695 0.498625 Sr\n0.317767 0.058787 0.717735 Sr\n0.682233 0.741021 0.782265 Sr\n0.682233 0.941213 0.282265 Sr\n0.317767 0.258979 0.217735 Sr\n0.000000 0.383302 0.750000 Sr\n0.000000 0.616698 0.250000 Sr\n0.537921 0.869363 0.558374 Ru\n0.462079 0.331442 0.941626 Ru\n0.462079 0.130637 0.441626 Ru\n0.537921 0.668558 0.058374 Ru\n0.889333 0.992198 0.623980 N\n0.110667 0.102866 0.876020 N\n0.110667 0.007802 0.376020 N\n0.889333 0.897134 0.123980 N\n0.295001 0.690879 0.642418 N\n0.704999 0.395878 0.857582 N\n0.704999 0.309121 0.357582 N\n0.295001 0.604122 0.142418 N\n0.583528 0.254842 0.579391 N\n0.416472 0.671314 0.920609 N\n0.416472 0.745158 0.420609 N\n0.583528 0.328686 0.079391 N\n",
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},
{
"id": "mp-1189037",
"created_at": "2022-09-04T14:48:12.396205Z",
"structure_string": "Ce4 Co6 Si10\n1.0\n-2.814501 4.826713 5.642384\n2.814501 -4.826713 5.642384\n2.814501 4.826713 -5.642384\nCe Co Si\n4 6 10\ndirect\n0.866912 0.631820 0.235092 Ce\n0.133088 0.368180 0.764908 Ce\n0.396728 0.131820 0.264908 Ce\n0.603272 0.868180 0.735092 Ce\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.247175 0.863495 0.383680 Co\n0.752825 0.136505 0.616320 Co\n0.479815 0.363495 0.116320 Co\n0.520185 0.636505 0.883680 Co\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.234301 0.984301 0.750000 Si\n0.765699 0.515699 0.750000 Si\n0.765699 0.015699 0.250000 Si\n0.234301 0.484301 0.250000 Si\n0.044502 0.895521 0.148980 Si\n0.955498 0.104479 0.851020 Si\n0.746541 0.395521 0.351020 Si\n0.253459 0.604479 0.648980 Si\n",
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"formula_full": "Ce4 Co6 Si10",
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"updated_at": "2021-11-28T01:38:30.818000Z",
"spacegroup": 72
},
{
"id": "mp-1222604",
"created_at": "2022-09-04T14:48:12.401546Z",
"structure_string": "Li2 Tl1 Cd1\n1.0\n0.000000 3.447670 3.447670\n3.447670 0.000000 3.447670\n3.447670 3.447670 0.000000\nLi Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cd"
],
"chemical_system": "Cd-Li-Tl",
"density": 6.699541810534882,
"density_atomic": 0.04880371992125095,
"volume": 81.96096540293134,
"volume_molar": 12.339511762048566,
"formula_full": "Li2 Tl1 Cd1",
"formula_reduced": "Li2TlCd",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:33.962000Z",
"spacegroup": 216
},
{
"id": "mp-1021412",
"created_at": "2022-09-04T14:48:12.402637Z",
"structure_string": "Mg12 Si2 Sn2\n1.0\n5.097883 0.000000 0.000000\n0.000000 6.463752 0.000000\n0.000000 0.000000 10.543927\nMg Si Sn\n12 2 2\ndirect\n0.500000 0.249734 0.084325 Mg\n0.500000 0.750266 0.084325 Mg\n0.000000 0.258738 0.914471 Mg\n0.000000 0.741262 0.914471 Mg\n0.000000 0.500000 0.165944 Mg\n0.000000 0.500000 0.670693 Mg\n0.500000 0.749734 0.584325 Mg\n0.500000 0.250266 0.584325 Mg\n0.000000 0.758738 0.414471 Mg\n0.000000 0.241262 0.414471 Mg\n0.000000 0.000000 0.665944 Mg\n0.000000 0.000000 0.170693 Mg\n0.500000 0.500000 0.832031 Si\n0.500000 0.000000 0.332031 Si\n0.500000 0.500000 0.333745 Sn\n0.500000 0.000000 0.833745 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Si-Sn",
"density": 2.7971407635779846,
"density_atomic": 0.04605142179235016,
"volume": 347.43769849594185,
"volume_molar": 13.076992035456264,
"formula_full": "Mg12 Si2 Sn2",
"formula_reduced": "Mg6SiSn",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:38:31.307000Z",
"spacegroup": 38
}
]
}