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{
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{
"id": "mp-1021369",
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"structure_string": "Mg12 Ti2 Si2\n1.0\n5.012595 0.000000 0.000000\n0.000000 5.854267 0.000000\n0.000000 0.000000 10.940744\nMg Ti Si\n12 2 2\ndirect\n0.500000 0.249128 0.421140 Mg\n0.500000 0.750872 0.421140 Mg\n0.000000 0.753573 0.081873 Mg\n0.000000 0.246427 0.081873 Mg\n0.000000 0.000000 0.327699 Mg\n0.000000 0.500000 0.325111 Mg\n0.500000 0.749128 0.921140 Mg\n0.500000 0.250872 0.921140 Mg\n0.000000 0.253573 0.581873 Mg\n0.000000 0.746427 0.581873 Mg\n0.000000 0.500000 0.827699 Mg\n0.000000 0.000000 0.825111 Mg\n0.500000 0.000000 0.173456 Ti\n0.500000 0.500000 0.673456 Ti\n0.500000 0.500000 0.167702 Si\n0.500000 0.000000 0.667702 Si\n",
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{
"id": "mp-1206569",
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"structure_string": "Tm4 Mg2 Si4\n1.0\n0.000000 0.000000 4.180360\n7.078483 0.000000 0.000000\n0.000000 7.078483 0.000000\nTm Mg Si\n4 2 4\ndirect\n0.500000 0.178223 0.678223 Tm\n0.500000 0.821777 0.321777 Tm\n0.500000 0.321777 0.178223 Tm\n0.500000 0.678223 0.821777 Tm\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.619330 0.119330 Si\n0.000000 0.380670 0.880670 Si\n0.000000 0.880670 0.619330 Si\n0.000000 0.119330 0.380670 Si\n",
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"formula_full": "Tm4 Mg2 Si4",
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"spacegroup": 127
},
{
"id": "mp-1028302",
"created_at": "2022-09-04T14:43:08.725767Z",
"structure_string": "Mg14 V1 Si1\n1.0\n6.222955 0.000000 -0.000000\n-3.111477 5.389236 0.000000\n0.000000 -0.000000 10.241244\nMg V Si\n14 1 1\ndirect\n0.167866 0.833933 0.125000 Mg\n0.165051 0.832525 0.625000 Mg\n0.666067 0.332134 0.125000 Mg\n0.667475 0.334949 0.625000 Mg\n0.666067 0.833933 0.125000 Mg\n0.667475 0.832525 0.625000 Mg\n0.329989 0.170011 0.374772 Mg\n0.329989 0.170011 0.875228 Mg\n0.329989 0.659979 0.374772 Mg\n0.329989 0.659979 0.875228 Mg\n0.840021 0.170011 0.374772 Mg\n0.840021 0.170011 0.875228 Mg\n0.833333 0.666667 0.373989 Mg\n0.833333 0.666667 0.876011 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Si-V",
"density": 2.027189165696602,
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"volume": 343.460324665323,
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"formula_full": "Mg14 V1 Si1",
"formula_reduced": "Mg14VSi",
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"updated_at": "2021-11-28T01:36:04.138000Z",
"spacegroup": 187
},
{
"id": "mp-1021687",
"created_at": "2022-09-04T14:41:12.020195Z",
"structure_string": "Mg12 V2 Si2\n1.0\n4.867271 0.000000 0.000000\n0.000000 6.195473 0.000000\n0.000000 0.000000 10.595999\nMg V Si\n12 2 2\ndirect\n0.000000 0.255501 0.084669 Mg\n0.000000 0.744499 0.084669 Mg\n0.000000 0.500000 0.834436 Mg\n0.500000 0.242416 0.912350 Mg\n0.500000 0.757584 0.912350 Mg\n0.500000 0.500000 0.666666 Mg\n0.000000 0.755501 0.584669 Mg\n0.000000 0.244499 0.584669 Mg\n0.000000 0.000000 0.334436 Mg\n0.500000 0.742416 0.412350 Mg\n0.500000 0.257584 0.412350 Mg\n0.500000 0.000000 0.166666 Mg\n0.000000 0.500000 0.323705 V\n0.000000 0.000000 0.823705 V\n0.500000 0.500000 0.181155 Si\n0.500000 0.000000 0.681155 Si\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Si-V",
"density": 2.337133929483803,
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"volume": 319.522837941037,
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"formula_full": "Mg12 V2 Si2",
"formula_reduced": "Mg6VSi",
"formula_anonymous": "ABC6",
"energy": -45.81262252,
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"updated_at": "2021-11-28T01:35:14.926000Z",
"spacegroup": 38
},
{
"id": "mp-1021694",
"created_at": "2022-09-04T14:39:45.660821Z",
"structure_string": "Mg12 V2 Si2\n1.0\n4.968027 0.000000 0.000000\n0.000000 5.909586 0.000000\n0.000000 0.000000 10.787940\nMg V Si\n12 2 2\ndirect\n0.500000 0.249323 0.418131 Mg\n0.500000 0.750677 0.418131 Mg\n0.000000 0.753202 0.084796 Mg\n0.000000 0.246798 0.084796 Mg\n0.000000 0.000000 0.327556 Mg\n0.000000 0.500000 0.329610 Mg\n0.500000 0.749323 0.918131 Mg\n0.500000 0.250677 0.918131 Mg\n0.000000 0.253202 0.584796 Mg\n0.000000 0.746798 0.584796 Mg\n0.000000 0.500000 0.827556 Mg\n0.000000 0.000000 0.829610 Mg\n0.500000 0.000000 0.169057 V\n0.500000 0.500000 0.669057 V\n0.500000 0.500000 0.167919 Si\n0.500000 0.000000 0.667919 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"chemical_system": "Mg-Si-V",
"density": 2.3577946518579065,
"density_atomic": 0.050517337798050746,
"volume": 316.72294498102735,
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"formula_full": "Mg12 V2 Si2",
"formula_reduced": "Mg6VSi",
"formula_anonymous": "ABC6",
"energy": -45.51200123,
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"updated_at": "2021-11-28T01:34:44.163000Z",
"spacegroup": 38
},
{
"id": "mp-1028315",
"created_at": "2022-09-04T14:40:30.568294Z",
"structure_string": "Mg14 V1 Si1\n1.0\n6.256330 0.051953 0.000000\n-3.083173 5.340211 0.000000\n0.000000 0.000000 10.200541\nMg V Si\n14 1 1\ndirect\n0.167120 0.333559 0.625000 Mg\n0.166548 0.833274 0.625000 Mg\n0.668563 0.332647 0.125000 Mg\n0.665268 0.333213 0.625000 Mg\n0.668563 0.835915 0.125000 Mg\n0.665268 0.832053 0.625000 Mg\n0.329485 0.164870 0.366491 Mg\n0.329485 0.164870 0.883509 Mg\n0.329485 0.664615 0.366491 Mg\n0.329485 0.664615 0.883509 Mg\n0.838632 0.169316 0.373735 Mg\n0.838632 0.169316 0.876265 Mg\n0.837834 0.668917 0.371636 Mg\n0.837834 0.668917 0.878364 Mg\n0.163803 0.331901 0.125000 V\n0.163999 0.831999 0.125000 Si\n",
"nsites": 16,
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"elements": [
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"density": 2.0332575506871478,
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"volume": 342.4352457330733,
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"formula_full": "Mg14 V1 Si1",
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"updated_at": "2021-11-28T01:35:04.994000Z",
"spacegroup": 38
},
{
"id": "mp-1026685",
"created_at": "2022-09-04T14:39:40.196284Z",
"structure_string": "Mg14 Si1 W1\n1.0\n6.193805 0.000000 0.000000\n-3.096903 5.363992 -0.000000\n0.000000 -0.000000 9.989681\nMg Si W\n14 1 1\ndirect\n0.166101 0.833050 0.125000 Mg\n0.167964 0.833982 0.625000 Mg\n0.666950 0.333899 0.125000 Mg\n0.666018 0.332036 0.625000 Mg\n0.666950 0.833050 0.125000 Mg\n0.666018 0.833982 0.625000 Mg\n0.326417 0.173583 0.378343 Mg\n0.326417 0.173583 0.871657 Mg\n0.326417 0.652835 0.378343 Mg\n0.326417 0.652835 0.871657 Mg\n0.847165 0.173583 0.378343 Mg\n0.847165 0.173583 0.871657 Mg\n0.833333 0.666667 0.377171 Mg\n0.833333 0.666667 0.872829 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 W\n",
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"formula_full": "Mg14 Si1 W1",
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"spacegroup": 187
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{
"id": "mp-1017367",
"created_at": "2022-09-04T14:47:15.200784Z",
"structure_string": "Mg12 Si2 W2\n1.0\n4.790818 0.000000 0.000000\n0.000000 6.074158 0.000000\n0.000000 0.000000 10.502552\nMg Si W\n12 2 2\ndirect\n0.000000 0.258104 0.915462 Mg\n0.000000 0.741896 0.915462 Mg\n0.000000 0.500000 0.168049 Mg\n0.500000 0.247280 0.078904 Mg\n0.500000 0.752720 0.078904 Mg\n0.500000 0.500000 0.330254 Mg\n0.000000 0.758104 0.415462 Mg\n0.000000 0.241896 0.415462 Mg\n0.000000 0.000000 0.668049 Mg\n0.500000 0.747280 0.578904 Mg\n0.500000 0.252720 0.578904 Mg\n0.500000 0.000000 0.830254 Mg\n0.000000 0.500000 0.695877 Si\n0.000000 0.000000 0.195877 Si\n0.500000 0.500000 0.817088 W\n0.500000 0.000000 0.317088 W\n",
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{
"id": "mp-1026701",
"created_at": "2022-09-04T14:39:27.745066Z",
"structure_string": "Mg14 Si1 W1\n1.0\n6.193912 0.074987 0.000000\n-3.032016 5.251605 0.000000\n0.000000 0.000000 10.109579\nMg Si W\n14 1 1\ndirect\n0.167561 0.333780 0.625000 Mg\n0.166426 0.833213 0.625000 Mg\n0.669045 0.334730 0.125000 Mg\n0.663581 0.332419 0.625000 Mg\n0.669045 0.834313 0.125000 Mg\n0.663581 0.831161 0.625000 Mg\n0.328410 0.161707 0.361421 Mg\n0.328410 0.161707 0.888579 Mg\n0.328410 0.666704 0.361421 Mg\n0.328410 0.666704 0.888579 Mg\n0.838531 0.169266 0.374762 Mg\n0.838531 0.169266 0.875238 Mg\n0.844403 0.672202 0.368828 Mg\n0.844403 0.672202 0.881172 Mg\n0.159003 0.329501 0.125000 Si\n0.162249 0.831124 0.125000 W\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mg14 Si1 W1",
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"spacegroup": 38
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{
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"created_at": "2022-09-04T14:43:22.024557Z",
"structure_string": "Mg12 Si2 W2\n1.0\n5.054251 0.000000 0.000000\n0.000000 5.618403 0.000000\n0.000000 0.000000 10.695765\nMg Si W\n12 2 2\ndirect\n0.500000 0.250725 0.423116 Mg\n0.500000 0.749275 0.423116 Mg\n0.000000 0.742171 0.081325 Mg\n0.000000 0.257829 0.081325 Mg\n0.000000 0.000000 0.323764 Mg\n0.000000 0.500000 0.321710 Mg\n0.500000 0.750725 0.923116 Mg\n0.500000 0.249275 0.923116 Mg\n0.000000 0.242171 0.581325 Mg\n0.000000 0.757829 0.581325 Mg\n0.000000 0.500000 0.823764 Mg\n0.000000 0.000000 0.821710 Mg\n0.500000 0.000000 0.170347 Si\n0.500000 0.500000 0.670347 Si\n0.500000 0.500000 0.175293 W\n0.500000 0.000000 0.675293 W\n",
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"volume": 303.72570256995186,
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"formula_full": "Mg12 Si2 W2",
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{
"id": "mp-1022635",
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"structure_string": "Y2 Mg12 Si2\n1.0\n4.950378 0.000000 0.000000\n0.000000 6.554297 0.000000\n0.000000 0.000000 11.165164\nY Mg Si\n2 12 2\ndirect\n0.000000 0.500000 0.322292 Y\n0.000000 0.000000 0.822292 Y\n0.000000 0.253114 0.080475 Mg\n0.000000 0.746886 0.080475 Mg\n0.000000 0.500000 0.834777 Mg\n0.500000 0.262266 0.921051 Mg\n0.500000 0.737734 0.921051 Mg\n0.500000 0.500000 0.668051 Mg\n0.000000 0.753114 0.580475 Mg\n0.000000 0.246886 0.580475 Mg\n0.000000 0.000000 0.334777 Mg\n0.500000 0.762266 0.421051 Mg\n0.500000 0.237734 0.421051 Mg\n0.500000 0.000000 0.168051 Mg\n0.500000 0.500000 0.171828 Si\n0.500000 0.000000 0.671828 Si\n",
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"formula_full": "Y2 Mg12 Si2",
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{
"id": "mp-1028048",
"created_at": "2022-09-04T14:43:49.636408Z",
"structure_string": "Y1 Mg14 Si1\n1.0\n6.436221 0.124246 0.000000\n-3.110510 5.387561 0.000000\n0.000000 0.000000 10.314411\nY Mg Si\n1 14 1\ndirect\n0.157536 0.328767 0.125000 Y\n0.166123 0.333061 0.625000 Mg\n0.162179 0.831089 0.625000 Mg\n0.658636 0.324317 0.125000 Mg\n0.664997 0.335273 0.625000 Mg\n0.658636 0.834318 0.125000 Mg\n0.664997 0.829724 0.625000 Mg\n0.335057 0.163648 0.377056 Mg\n0.335057 0.163648 0.872944 Mg\n0.335057 0.671410 0.377056 Mg\n0.335057 0.671410 0.872944 Mg\n0.832923 0.166462 0.382046 Mg\n0.832923 0.166462 0.867954 Mg\n0.840982 0.670491 0.366977 Mg\n0.840982 0.670491 0.883023 Mg\n0.178859 0.839429 0.125000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Y",
"density": 2.0995801236568674,
"density_atomic": 0.04424241688803778,
"volume": 361.64389573224383,
"volume_molar": 13.611690281839598,
"formula_full": "Y1 Mg14 Si1",
"formula_reduced": "YMg14Si",
"formula_anonymous": "ABC14",
"energy": -34.49445114,
"energy_per_atom": -2.15590319625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.56545114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.141000Z",
"spacegroup": 38
}
]
}