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{
"id": "mp-1209731",
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{
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{
"id": "mp-619546",
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"structure_string": "Cs8 Hg4 Br16\n1.0\n8.186657 0.000000 0.000000\n0.000000 10.518945 0.000000\n0.000000 0.000000 14.441323\nCs Hg Br\n8 4 16\ndirect\n0.250000 0.982709 0.170782 Cs\n0.750000 0.378976 0.099658 Cs\n0.750000 0.517291 0.670782 Cs\n0.250000 0.121024 0.599658 Cs\n0.250000 0.621024 0.900342 Cs\n0.250000 0.482709 0.329218 Cs\n0.750000 0.878976 0.400342 Cs\n0.750000 0.017291 0.829218 Cs\n0.250000 0.722208 0.576715 Hg\n0.750000 0.277792 0.423285 Hg\n0.250000 0.222208 0.923285 Hg\n0.750000 0.777792 0.076715 Hg\n0.250000 0.972046 0.911360 Br\n0.250000 0.321677 0.094568 Br\n0.513838 0.321645 0.842425 Br\n0.750000 0.178323 0.594568 Br\n0.250000 0.472046 0.588640 Br\n0.986162 0.821645 0.657575 Br\n0.486162 0.178355 0.342425 Br\n0.013838 0.178355 0.342425 Br\n0.986162 0.321645 0.842425 Br\n0.013838 0.678355 0.157575 Br\n0.750000 0.678323 0.905432 Br\n0.250000 0.821677 0.405432 Br\n0.750000 0.027954 0.088640 Br\n0.513838 0.821645 0.657575 Br\n0.750000 0.527954 0.411360 Br\n0.486162 0.678355 0.157575 Br\n",
"nsites": 28,
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"spacegroup": 62
},
{
"id": "mp-567787",
"created_at": "2022-09-04T14:46:10.833197Z",
"structure_string": "Li1 In1 Ag2\n1.0\n0.000000 3.329620 3.329620\n3.329620 0.000000 3.329620\n3.329620 3.329620 0.000000\nLi In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"spacegroup": 225
},
{
"id": "mp-1017101",
"created_at": "2022-09-04T14:46:28.314151Z",
"structure_string": "Hf2 Mg12 Ga2\n1.0\n4.903595 0.000000 0.000000\n0.000000 6.388595 0.000000\n0.000000 0.000000 10.953132\nHf Mg Ga\n2 12 2\ndirect\n0.500000 0.500000 0.175809 Hf\n0.500000 0.000000 0.675809 Hf\n0.000000 0.250808 0.083740 Mg\n0.000000 0.749192 0.083740 Mg\n0.000000 0.500000 0.832557 Mg\n0.500000 0.247524 0.918534 Mg\n0.500000 0.752476 0.918534 Mg\n0.500000 0.500000 0.666399 Mg\n0.000000 0.750808 0.583740 Mg\n0.000000 0.249192 0.583740 Mg\n0.000000 0.000000 0.332557 Mg\n0.500000 0.747524 0.418534 Mg\n0.500000 0.252476 0.418534 Mg\n0.500000 0.000000 0.166399 Mg\n0.000000 0.500000 0.320688 Ga\n0.000000 0.000000 0.820688 Ga\n",
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"elements": [
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"volume": 343.1296697867107,
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"formula_full": "Hf2 Mg12 Ga2",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:37.787000Z",
"spacegroup": 38
},
{
"id": "mp-1095012",
"created_at": "2022-09-04T14:47:05.442487Z",
"structure_string": "Mg3 Bi3\n1.0\n3.173184 4.833331 0.000000\n-3.173184 4.833331 0.000000\n0.000000 1.398614 5.500502\nMg Bi\n3 3\ndirect\n0.632937 0.022998 0.023145 Mg\n0.977002 0.367063 0.976855 Mg\n0.540992 0.459008 0.500000 Mg\n0.371478 0.628522 0.000000 Bi\n0.163030 0.185442 0.478446 Bi\n0.814558 0.836970 0.521554 Bi\n",
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},
{
"id": "mp-1111795",
"created_at": "2022-09-04T14:42:56.666026Z",
"structure_string": "Rb2 Bi1 Au1 I6\n1.0\n0.000000 6.070201 6.070201\n6.070201 0.000000 6.070201\n6.070201 6.070201 0.000000\nRb Bi Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n0.744656 0.255344 0.255344 I\n0.255344 0.255344 0.744656 I\n0.255344 0.744656 0.744656 I\n0.255344 0.744656 0.255344 I\n0.744656 0.255344 0.744656 I\n0.744656 0.744656 0.255344 I\n",
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"volume": 447.34152242082064,
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"formula_full": "Rb2 Bi1 Au1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1096063",
"created_at": "2022-09-04T14:42:13.763354Z",
"structure_string": "Be2 Cu1 Os1\n1.0\n-4.289019 4.638311 6.556673\n4.289019 -4.638311 6.556673\n4.289019 4.638311 -6.556673\nBe Cu Os\n2 1 1\ndirect\n0.000000 0.250233 0.250233 Be\n0.000000 0.749767 0.749767 Be\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Os\n",
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{
"id": "mp-29720",
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"structure_string": "Li84 Si20\n1.0\n0.000000 9.266248 9.266248\n9.266248 0.000000 9.266248\n9.266248 9.266248 0.000000\nLi Si\n84 20\ndirect\n0.243407 0.578537 0.934649 Li\n0.243407 0.243407 0.578537 Li\n0.934649 0.243407 0.578537 Li\n0.243407 0.934649 0.243407 Li\n0.578537 0.934649 0.243407 Li\n0.934649 0.243407 0.243407 Li\n0.578537 0.243407 0.243407 Li\n0.578537 0.243407 0.934649 Li\n0.243407 0.578537 0.243407 Li\n0.934649 0.578537 0.243407 Li\n0.243407 0.243407 0.934649 Li\n0.243407 0.934649 0.578537 Li\n0.730047 0.079593 0.460313 Li\n0.730047 0.730047 0.079593 Li\n0.460313 0.730047 0.079593 Li\n0.730047 0.460313 0.730047 Li\n0.079593 0.460313 0.730047 Li\n0.460313 0.730047 0.730047 Li\n0.079593 0.730047 0.730047 Li\n0.079593 0.730047 0.460313 Li\n0.947220 0.158340 0.947220 Li\n0.947220 0.947220 0.158340 Li\n0.158340 0.947220 0.947220 Li\n0.947220 0.947220 0.947220 Li\n0.831567 0.505299 0.831567 Li\n0.831567 0.831567 0.505299 Li\n0.505299 0.831567 0.831567 Li\n0.831567 0.831567 0.831567 Li\n0.693000 0.921000 0.693000 Li\n0.693000 0.693000 0.921000 Li\n0.921000 0.693000 0.693000 Li\n0.693000 0.693000 0.693000 Li\n0.563761 0.308717 0.563761 Li\n0.563761 0.563761 0.308717 Li\n0.308717 0.563761 0.563761 Li\n0.563761 0.563761 0.563761 Li\n0.419889 0.740333 0.419889 Li\n0.419889 0.419889 0.740333 Li\n0.740333 0.419889 0.419889 Li\n0.419889 0.419889 0.419889 Li\n0.193916 0.418252 0.193916 Li\n0.193916 0.193916 0.418252 Li\n0.418252 0.193916 0.193916 Li\n0.193916 0.193916 0.193916 Li\n0.175325 0.175325 0.824675 Li\n0.824675 0.175325 0.175325 Li\n0.175325 0.824675 0.824675 Li\n0.824675 0.824675 0.175325 Li\n0.824675 0.175325 0.824675 Li\n0.175325 0.824675 0.175325 Li\n0.077240 0.077240 0.422760 Li\n0.422760 0.077240 0.077240 Li\n0.077240 0.422760 0.422760 Li\n0.422760 0.422760 0.077240 Li\n0.422760 0.077240 0.422760 Li\n0.077240 0.422760 0.077240 Li\n0.987249 0.694675 0.330827 Li\n0.987249 0.987249 0.694675 Li\n0.694675 0.330827 0.987249 Li\n0.987249 0.330827 0.987249 Li\n0.330827 0.987249 0.694675 Li\n0.330827 0.987249 0.987249 Li\n0.694675 0.987249 0.987249 Li\n0.330827 0.694675 0.987249 Li\n0.987249 0.694675 0.987249 Li\n0.694675 0.987249 0.330827 Li\n0.987249 0.987249 0.330827 Li\n0.987249 0.330827 0.694675 Li\n0.488776 0.830215 0.192233 Li\n0.488776 0.488776 0.830215 Li\n0.830215 0.192233 0.488776 Li\n0.488776 0.192233 0.488776 Li\n0.192233 0.488776 0.830215 Li\n0.192233 0.488776 0.488776 Li\n0.830215 0.488776 0.488776 Li\n0.192233 0.830215 0.488776 Li\n0.488776 0.830215 0.488776 Li\n0.830215 0.488776 0.192233 Li\n0.488776 0.488776 0.192233 Li\n0.488776 0.192233 0.830215 Li\n0.730047 0.460313 0.079593 Li\n0.730047 0.730047 0.460313 Li\n0.460313 0.079593 0.730047 Li\n0.730047 0.079593 0.730047 Li\n0.571908 0.928092 0.571908 Si\n0.928092 0.571908 0.928092 Si\n0.928092 0.928092 0.571908 Si\n0.571908 0.928092 0.928092 Si\n0.928092 0.571908 0.571908 Si\n0.571908 0.571908 0.928092 Si\n0.320185 0.679815 0.320185 Si\n0.679815 0.320185 0.679815 Si\n0.679815 0.679815 0.320185 Si\n0.320185 0.679815 0.679815 Si\n0.679815 0.320185 0.320185 Si\n0.320185 0.320185 0.679815 Si\n0.335096 0.335096 0.335096 Si\n0.994712 0.335096 0.335096 Si\n0.335096 0.335096 0.994712 Si\n0.335096 0.994712 0.335096 Si\n0.089834 0.089834 0.089834 Si\n0.730498 0.089834 0.089834 Si\n0.089834 0.089834 0.730498 Si\n0.089834 0.730498 0.089834 Si\n",
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{
"id": "mp-1074668",
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"structure_string": "Mg8 Si4\n1.0\n5.923229 0.000000 0.000000\n1.820340 6.446193 0.000000\n2.551106 1.454527 6.274052\nMg Si\n8 4\ndirect\n0.877232 0.806904 0.105250 Mg\n0.937104 0.217426 0.190075 Mg\n0.437192 0.143942 0.222054 Mg\n0.290411 0.525772 0.857338 Mg\n0.054085 0.899565 0.576748 Mg\n0.037347 0.458202 0.464531 Mg\n0.732234 0.591004 0.890410 Mg\n0.386925 0.083771 0.769095 Mg\n0.528083 0.511351 0.399886 Si\n0.604881 0.796013 0.524456 Si\n0.306003 0.774589 0.163750 Si\n0.808404 0.191921 0.836397 Si\n",
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{
"id": "mp-1112438",
"created_at": "2022-09-04T14:40:32.483567Z",
"structure_string": "K2 Al1 Au1 I6\n1.0\n0.000000 5.799081 5.799081\n5.799081 0.000000 5.799081\n5.799081 5.799081 0.000000\nK Al Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.757050 0.242950 0.242950 I\n0.242950 0.242950 0.757050 I\n0.242950 0.757050 0.757050 I\n0.242950 0.757050 0.242950 I\n0.757050 0.242950 0.757050 I\n0.757050 0.757050 0.242950 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Al",
"Au",
"I"
],
"chemical_system": "Al-Au-I-K",
"density": 4.528019407559023,
"density_atomic": 0.025638492135350775,
"volume": 390.03853842917056,
"volume_molar": 23.488669802451344,
"formula_full": "K2 Al1 Au1 I6",
"formula_reduced": "K2AlAuI6",
"formula_anonymous": "ABC2D6",
"energy": -27.98246535,
"energy_per_atom": -2.7982465349999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.708465350000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.280000Z",
"spacegroup": 225
},
{
"id": "mp-570442",
"created_at": "2022-09-04T14:43:41.662169Z",
"structure_string": "Th6 Mg23\n1.0\n0.000000 7.153707 7.153707\n7.153707 0.000000 7.153707\n7.153707 7.153707 0.000000\nTh Mg\n6 23\ndirect\n0.183636 0.816364 0.183636 Th\n0.183636 0.816364 0.816364 Th\n0.183636 0.183636 0.816364 Th\n0.816364 0.183636 0.183636 Th\n0.816364 0.816364 0.183636 Th\n0.816364 0.183636 0.816364 Th\n0.619797 0.619797 0.619797 Mg\n0.169999 0.490003 0.169999 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.830001 0.830001 0.830001 Mg\n0.830001 0.830001 0.509997 Mg\n0.169999 0.169999 0.490003 Mg\n0.619797 0.619797 0.140608 Mg\n0.380203 0.859392 0.380203 Mg\n0.500000 0.500000 0.000000 Mg\n0.140608 0.619797 0.619797 Mg\n0.859392 0.380203 0.380203 Mg\n0.830001 0.509997 0.830001 Mg\n0.169999 0.169999 0.169999 Mg\n0.490003 0.169999 0.169999 Mg\n0.500000 0.000000 0.500000 Mg\n0.619797 0.140608 0.619797 Mg\n0.380203 0.380203 0.380203 Mg\n0.380203 0.380203 0.859392 Mg\n0.500000 0.000000 0.000000 Mg\n0.509997 0.830001 0.830001 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 4.425242703551597,
"density_atomic": 0.03960723789715519,
"volume": 732.1894062722041,
"volume_molar": 15.204647129489794,
"formula_full": "Th6 Mg23",
"formula_reduced": "Th6Mg23",
"formula_anonymous": "A6B23",
"energy": -81.14870076,
"energy_per_atom": -2.798231060689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.14870076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.670000Z",
"spacegroup": 225
}
]
}