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{
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{
"id": "mp-1246314",
"created_at": "2022-09-04T14:47:34.992675Z",
"structure_string": "Mg2 Sc3 Ti1 S8\n1.0\n6.529779 0.000050 3.769108\n2.176303 6.066448 3.769640\n-0.000325 0.000431 7.538783\nMg Sc Ti S\n2 3 1 8\ndirect\n0.875397 0.873969 0.875308 Mg\n0.124612 0.126023 0.124710 Mg\n0.500014 0.500003 0.499977 Sc\n0.499997 0.499989 0.999990 Sc\n0.999985 0.500003 0.500021 Sc\n0.500004 0.000006 0.500007 Ti\n0.736860 0.751618 0.736791 S\n0.263099 0.248411 0.725283 S\n0.258238 0.725498 0.258159 S\n0.725245 0.248514 0.263096 S\n0.741745 0.274505 0.741831 S\n0.274751 0.751486 0.736893 S\n0.263136 0.248373 0.263226 S\n0.736920 0.751597 0.274709 S\n",
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"formula_full": "Mg2 Sc3 Ti1 S8",
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"spacegroup": 166
},
{
"id": "mp-1022036",
"created_at": "2022-09-04T14:47:35.272429Z",
"structure_string": "Mg12 Si2 Ni2\n1.0\n4.706608 0.000000 0.000000\n0.000000 6.159950 0.000000\n0.000000 0.000000 10.331969\nMg Si Ni\n12 2 2\ndirect\n0.500000 0.251552 0.084778 Mg\n0.500000 0.748448 0.084778 Mg\n0.000000 0.242006 0.910833 Mg\n0.000000 0.757994 0.910833 Mg\n0.000000 0.500000 0.174409 Mg\n0.000000 0.500000 0.669814 Mg\n0.500000 0.751552 0.584778 Mg\n0.500000 0.248448 0.584778 Mg\n0.000000 0.742006 0.410833 Mg\n0.000000 0.257994 0.410833 Mg\n0.000000 0.000000 0.674409 Mg\n0.000000 0.000000 0.169814 Mg\n0.500000 0.500000 0.831516 Si\n0.500000 0.000000 0.331516 Si\n0.500000 0.500000 0.333044 Ni\n0.500000 0.000000 0.833044 Ni\n",
"nsites": 16,
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"elements": [
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"Ni"
],
"chemical_system": "Mg-Ni-Si",
"density": 2.578915488824573,
"density_atomic": 0.05341357819829879,
"volume": 299.5493007526988,
"volume_molar": 11.274550335577038,
"formula_full": "Mg12 Si2 Ni2",
"formula_reduced": "Mg6SiNi",
"formula_anonymous": "ABC6",
"energy": -40.80288384,
"energy_per_atom": -2.55018024,
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"updated_at": "2021-11-28T01:38:16.463000Z",
"spacegroup": 38
},
{
"id": "mp-1301347",
"created_at": "2022-09-04T14:47:34.368616Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n-0.093131 -5.346155 -0.150417\n-5.869606 -0.041619 0.122143\n0.155298 1.452721 -9.799126\nLi Ti Fe O\n8 4 4 16\ndirect\n0.254214 0.756173 0.248493 Li\n0.000768 0.252453 0.498287 Li\n0.752924 0.747047 0.749620 Li\n0.504309 0.247907 0.998583 Li\n0.708970 0.495956 0.243214 Li\n0.439936 0.995032 0.486126 Li\n0.196007 0.493813 0.739143 Li\n0.979762 0.998359 0.996511 Li\n0.494738 0.489982 0.521527 Ti\n0.244507 0.987977 0.770206 Ti\n0.991659 0.492736 0.017711 Ti\n0.743171 0.994301 0.270383 Ti\n0.746366 0.242835 0.744508 Fe\n0.509927 0.746844 0.000729 Fe\n0.995356 0.753297 0.495512 Fe\n0.249864 0.259297 0.246021 Fe\n0.088466 0.005171 0.357505 O\n0.839176 0.500742 0.607766 O\n0.588014 0.991059 0.860380 O\n0.342918 0.510033 0.104346 O\n0.190261 0.506954 0.389903 O\n0.937748 0.999984 0.640149 O\n0.698229 0.494121 0.886362 O\n0.437693 0.012612 0.142602 O\n0.632234 0.762197 0.370440 O\n0.381580 0.258474 0.621732 O\n0.134746 0.758893 0.871561 O\n0.886001 0.263353 0.122073 O\n0.632568 0.248568 0.375664 O\n0.379960 0.744046 0.624292 O\n0.135578 0.241220 0.874974 O\n0.882351 0.748570 0.123676 O\n",
"nsites": 32,
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"elements": [
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"Fe",
"O"
],
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"density": 3.9078105520151585,
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"volume": 308.6535971513809,
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"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -242.01182075,
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},
{
"id": "mp-1188567",
"created_at": "2022-09-04T14:47:34.482303Z",
"structure_string": "Gd1 Tl9 Te6\n1.0\n-8.858312 0.000000 0.000000\n0.000000 8.858312 0.000000\n4.429156 -4.429156 -6.532541\nGd Tl Te\n1 9 6\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Tl\n0.799584 0.313354 0.318780 Tl\n0.519196 0.005426 0.318780 Tl\n0.005426 0.799584 0.318780 Tl\n0.313354 0.519196 0.318780 Tl\n0.200416 0.686646 0.681220 Tl\n0.480804 0.994574 0.681220 Tl\n0.994574 0.200416 0.681220 Tl\n0.686646 0.480804 0.681220 Tl\n0.235857 0.235857 0.471714 Te\n0.764143 0.764143 0.528286 Te\n0.849379 0.322392 0.000000 Te\n0.150621 0.677608 0.000000 Te\n0.677608 0.849379 0.000000 Te\n0.322392 0.150621 0.000000 Te\n",
"nsites": 16,
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"elements": [
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"Tl",
"Te"
],
"chemical_system": "Gd-Te-Tl",
"density": 8.948202514225075,
"density_atomic": 0.0312130273819436,
"volume": 512.6064769114907,
"volume_molar": 19.293677240304294,
"formula_full": "Gd1 Tl9 Te6",
"formula_reduced": "Gd(Tl3Te2)3",
"formula_anonymous": "AB6C9",
"energy": -64.37455274,
"energy_per_atom": -4.02340954625,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.283000Z",
"spacegroup": 87
},
{
"id": "mp-1093594",
"created_at": "2022-09-04T14:47:34.612834Z",
"structure_string": "Cd2 Rh1 Au1\n1.0\n-5.330328 5.495412 7.770641\n5.330328 -5.495412 7.770641\n5.330328 5.495412 -7.770641\nCd Rh Au\n2 1 1\ndirect\n0.000000 0.248731 0.248731 Cd\n0.000000 0.751269 0.751269 Cd\n0.000000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Rh",
"Au"
],
"chemical_system": "Au-Cd-Rh",
"density": 0.9569389331003977,
"density_atomic": 0.004393280805959578,
"volume": 910.4812955670659,
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"formula_full": "Cd2 Rh1 Au1",
"formula_reduced": "Cd2RhAu",
"formula_anonymous": "ABC2",
"energy": -7.06797901,
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"updated_at": "2021-11-28T01:38:17.149000Z",
"spacegroup": 71
},
{
"id": "mp-760105",
"created_at": "2022-09-04T14:47:34.645337Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n4.867883 -8.224797 0.004054\n4.869608 8.225818 0.005833\n2.603476 0.000994 6.660953\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.067614 0.430486 0.323991 Li\n0.318768 0.181632 0.676442 Li\n0.569241 0.931996 0.323241 Li\n0.818721 0.681554 0.676519 Li\n0.756823 0.756516 0.270794 V\n0.493820 0.993115 0.729171 V\n0.256720 0.256631 0.272286 Cr\n0.993143 0.493515 0.727909 Cr\n0.347600 0.528221 0.523097 P\n0.850034 0.029686 0.521335 P\n0.671396 0.454303 0.085880 P\n0.171697 0.956570 0.085921 P\n0.293664 0.576762 0.914752 P\n0.795676 0.080150 0.913250 P\n0.220724 0.901268 0.477117 P\n0.721339 0.401099 0.478392 P\n0.190557 0.125400 0.084255 O\n0.015759 0.193806 0.393211 O\n0.207553 0.053565 0.490064 O\n0.279295 0.472776 0.116178 O\n0.488662 0.312090 0.145526 O\n0.332817 0.371044 0.481385 O\n0.196004 0.542456 0.509834 O\n0.699364 0.043338 0.505054 O\n0.556510 0.234595 0.605677 O\n0.056576 0.736198 0.606643 O\n0.625278 0.060048 0.917237 O\n0.124901 0.558420 0.917126 O\n0.344783 0.495916 0.753433 O\n0.753623 0.405244 0.247123 O\n0.253470 0.905207 0.246288 O\n0.691081 0.624461 0.080966 O\n0.513357 0.693084 0.394408 O\n0.706683 0.551046 0.495051 O\n0.879104 0.416113 0.518923 O\n0.379014 0.917452 0.518061 O\n0.938205 0.262815 0.852648 O\n0.437324 0.759837 0.853147 O\n0.274005 0.971325 0.884433 O\n0.777384 0.470161 0.884744 O\n0.779110 0.975615 0.114491 O\n0.988634 0.812246 0.148810 O\n0.833585 0.870783 0.482030 O\n0.844803 0.997030 0.753152 O\n",
"nsites": 44,
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"volume": 533.2896859017417,
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"formula_full": "Li4 V2 Cr2 P8 O28",
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{
"id": "mp-1282714",
"created_at": "2022-09-04T14:47:34.701485Z",
"structure_string": "Al4 V8 O16\n1.0\n-5.147315 0.022806 2.981575\n3.493217 -4.852641 -0.001438\n5.279811 0.074453 8.760305\nAl V O\n4 8 16\ndirect\n0.688146 0.373754 0.935883 Al\n0.195696 0.377866 0.435475 Al\n0.811903 0.626271 0.564135 Al\n0.304306 0.622166 0.064498 Al\n0.249972 0.499936 0.750000 V\n0.250009 0.000091 0.749989 V\n0.249994 0.000014 0.250004 V\n0.996953 0.998925 0.999336 V\n0.503061 0.001053 0.500677 V\n0.750009 0.499991 0.250001 V\n0.750018 0.000005 0.249997 V\n0.749972 0.999977 0.749986 V\n0.868295 0.745263 0.378093 O\n0.373213 0.755467 0.877337 O\n0.631718 0.254722 0.121921 O\n0.126714 0.244516 0.622637 O\n0.865864 0.247297 0.872830 O\n0.384168 0.262497 0.373543 O\n0.124250 0.756658 0.625919 O\n0.618222 0.743472 0.131928 O\n0.631343 0.253240 0.628644 O\n0.116482 0.252864 0.126118 O\n0.375778 0.243338 0.874127 O\n0.881767 0.256509 0.368058 O\n0.634077 0.752640 0.627187 O\n0.115854 0.737513 0.126467 O\n0.868661 0.746776 0.871350 O\n0.383551 0.747181 0.373861 O\n",
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"V",
"O"
],
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"volume": 295.283366007589,
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"formula_full": "Al4 V8 O16",
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},
{
"id": "mp-1213822",
"created_at": "2022-09-04T14:47:34.715434Z",
"structure_string": "Ce2 Tl2 W4 O16\n1.0\n5.463627 5.491132 0.000000\n-5.463627 5.491132 0.000000\n0.000000 4.741749 5.769424\nCe Tl W O\n2 2 4 16\ndirect\n0.776547 0.223453 0.750000 Ce\n0.223453 0.776547 0.250000 Ce\n0.204409 0.795591 0.750000 Tl\n0.795591 0.204409 0.250000 Tl\n0.700169 0.686699 0.784217 W\n0.299831 0.313301 0.215783 W\n0.313301 0.299831 0.715783 W\n0.686699 0.700169 0.284217 W\n0.622391 0.752219 0.556859 O\n0.377609 0.247781 0.443141 O\n0.247781 0.377609 0.943141 O\n0.752219 0.622391 0.056859 O\n0.381733 0.068117 0.869231 O\n0.618267 0.931883 0.130769 O\n0.931883 0.618267 0.630769 O\n0.068117 0.381733 0.369231 O\n0.585133 0.371050 0.971154 O\n0.414867 0.628950 0.028846 O\n0.628950 0.414867 0.528846 O\n0.371050 0.585133 0.471154 O\n0.785149 0.952117 0.686757 O\n0.214851 0.047883 0.313243 O\n0.047883 0.214851 0.813243 O\n0.952117 0.785149 0.186757 O\n",
"nsites": 24,
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"W",
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],
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"density": 8.06015160425658,
"density_atomic": 0.06932755163297212,
"volume": 346.1827142989083,
"volume_molar": 8.686504309112044,
"formula_full": "Ce2 Tl2 W4 O16",
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{
"id": "mp-640041",
"created_at": "2022-09-04T14:47:34.993312Z",
"structure_string": "Nb2 Zn32\n1.0\n3.860341 -5.732337 0.000000\n3.860341 5.732337 0.000000\n0.000000 0.000000 11.719801\nNb Zn\n2 32\ndirect\n0.048210 0.951790 0.250000 Nb\n0.951790 0.048210 0.750000 Nb\n0.755713 0.651211 0.866195 Zn\n0.355026 0.981328 0.430712 Zn\n0.620115 0.379885 0.468087 Zn\n0.018672 0.644974 0.069288 Zn\n0.192823 0.480754 0.750000 Zn\n0.651211 0.755713 0.366195 Zn\n0.379885 0.620115 0.968087 Zn\n0.348789 0.244287 0.633805 Zn\n0.175881 0.824119 0.859692 Zn\n0.981328 0.355026 0.569288 Zn\n0.244287 0.348789 0.366195 Zn\n0.644974 0.018672 0.930712 Zn\n0.807177 0.519246 0.250000 Zn\n0.244287 0.348789 0.133805 Zn\n0.379885 0.620115 0.531913 Zn\n0.348789 0.244287 0.866195 Zn\n0.755713 0.651211 0.633805 Zn\n0.519246 0.807177 0.750000 Zn\n0.000000 0.000000 0.500000 Zn\n0.620115 0.379885 0.031913 Zn\n0.290037 0.709963 0.250000 Zn\n0.480754 0.192823 0.250000 Zn\n0.644974 0.018672 0.569288 Zn\n0.651211 0.755713 0.133805 Zn\n0.175881 0.824119 0.640308 Zn\n0.018672 0.644974 0.430712 Zn\n0.000000 0.000000 0.000000 Zn\n0.981328 0.355026 0.930712 Zn\n0.355026 0.981328 0.069288 Zn\n0.709963 0.290037 0.750000 Zn\n0.824119 0.175881 0.359692 Zn\n0.824119 0.175881 0.140308 Zn\n",
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],
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"volume": 518.6896915670669,
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{
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}