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{
"id": "mp-1222516",
"created_at": "2022-09-04T14:40:05.079843Z",
"structure_string": "Li8 Cu1 N3\n1.0\n-1.829547 -3.168868 0.000000\n-3.651287 -0.004508 -3.785374\n5.479689 -3.163700 -3.792517\nLi Cu N\n8 1 3\ndirect\n0.232606 0.534761 0.437063 Li\n0.884907 0.230187 0.780203 Li\n0.549217 0.901517 0.116401 Li\n0.434033 0.131906 0.896270 Li\n0.117401 0.765150 0.216932 Li\n0.781761 0.436479 0.553131 Li\n0.501600 0.996805 0.496145 Li\n0.165072 0.669862 0.837188 Li\n0.833200 0.333333 0.166667 Cu\n0.333337 0.333333 0.666667 N\n0.997219 0.005459 0.002284 N\n0.669345 0.661208 0.331049 N\n",
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{
"id": "mp-1094038",
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"structure_string": "Ta2 S6\n1.0\n3.292856 -3.737310 0.000000\n3.292856 3.737310 0.000000\n0.000000 0.000000 5.342367\nTa S\n2 6\ndirect\n0.997450 0.997450 0.000000 Ta\n0.497450 0.497450 0.500000 Ta\n0.618678 0.618678 0.000000 S\n0.118678 0.118678 0.500000 S\n0.121636 0.518337 0.824657 S\n0.518337 0.121636 0.175343 S\n0.621636 0.018337 0.675343 S\n0.018337 0.621636 0.324657 S\n",
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"updated_at": "2021-11-28T01:35:43.954000Z",
"spacegroup": 41
},
{
"id": "mp-1220691",
"created_at": "2022-09-04T14:41:58.377267Z",
"structure_string": "Nb2 Cu1 S4\n1.0\n1.693266 -2.932822 0.000000\n1.693266 2.932822 0.000000\n0.000000 0.000000 13.238940\nNb Cu S\n2 1 4\ndirect\n0.333333 0.666667 0.751912 Nb\n0.000000 0.000000 0.248602 Nb\n0.333333 0.666667 0.534392 Cu\n0.333333 0.666667 0.367475 S\n0.000000 0.000000 0.630192 S\n0.000000 0.000000 0.867148 S\n0.333333 0.666667 0.134279 S\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Cu-Nb-S",
"density": 4.768793932434701,
"density_atomic": 0.053235818656192035,
"volume": 131.49041710445843,
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"formula_full": "Nb2 Cu1 S4",
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"formula_anonymous": "AB2C4",
"energy": -49.2651251,
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"updated_at": "2021-11-28T01:35:35.758000Z",
"spacegroup": 156
},
{
"id": "mp-1218807",
"created_at": "2022-09-04T14:39:07.952751Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n2.855009 4.940842 0.000000\n-2.855009 4.940842 0.000000\n0.000000 3.298466 4.660618\nSr Hf Ti O\n2 1 1 6\ndirect\n0.750016 0.750016 0.249236 Sr\n0.249984 0.249984 0.750764 Sr\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Ti\n0.267267 0.755171 0.232539 O\n0.244829 0.732733 0.767461 O\n0.732733 0.244829 0.767461 O\n0.755171 0.267267 0.232539 O\n0.256204 0.256204 0.267153 O\n0.743796 0.743796 0.732847 O\n",
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"density_atomic": 0.07605329743624618,
"volume": 131.48673807842167,
"volume_molar": 7.918316447815071,
"formula_full": "Sr2 Hf1 Ti1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1094757",
"created_at": "2022-09-04T14:41:00.165344Z",
"structure_string": "Mg2 Cd4\n1.0\n2.681367 -4.735609 0.000000\n2.681367 4.735609 0.000000\n0.000000 0.000000 5.177183\nMg Cd\n2 4\ndirect\n0.674516 0.674516 0.750000 Mg\n0.325484 0.325484 0.250000 Mg\n0.002158 0.335410 0.750000 Cd\n0.335410 0.002158 0.750000 Cd\n0.664590 0.997842 0.250000 Cd\n0.997842 0.664590 0.250000 Cd\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.045634746341806136,
"volume": 131.47876302543136,
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"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
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"updated_at": "2021-11-28T01:34:56.707000Z",
"spacegroup": 63
},
{
"id": "mp-1185845",
"created_at": "2022-09-04T14:42:55.962112Z",
"structure_string": "Mg3 As3\n1.0\n3.711297 -3.489584 0.000000\n3.711297 3.489584 0.000000\n0.430182 0.000000 5.076009\nMg As\n3 3\ndirect\n0.134030 0.865970 0.500000 Mg\n0.500000 0.134030 0.865970 Mg\n0.865970 0.500000 0.134030 Mg\n0.000000 0.000000 0.000000 As\n0.364309 0.364309 0.364309 As\n0.635691 0.635691 0.635691 As\n",
"nsites": 6,
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"elements": [
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"density": 3.7596439345854646,
"density_atomic": 0.045635152246228695,
"volume": 131.47759358019545,
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"formula_full": "Mg3 As3",
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"formula_anonymous": "AB",
"energy": -21.14278011,
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"updated_at": "2021-11-28T01:35:57.312000Z",
"spacegroup": 155
},
{
"id": "mp-1246476",
"created_at": "2022-09-04T14:41:18.717220Z",
"structure_string": "Si4 Ag2 N6\n1.0\n5.518746 -0.020782 0.000000\n-2.776167 4.809858 0.000000\n0.000000 0.000000 4.963841\nSi Ag N\n4 2 6\ndirect\n0.343403 0.322217 0.490977 Si\n0.656597 0.978815 0.490977 Si\n0.656597 0.677783 0.990977 Si\n0.343403 0.021185 0.990977 Si\n0.000000 0.635635 0.493391 Ag\n0.000000 0.364365 0.993391 Ag\n0.432286 0.346367 0.838608 N\n0.567714 0.914081 0.838608 N\n0.567714 0.653633 0.338608 N\n0.432286 0.085919 0.338608 N\n0.000000 0.782416 0.935439 N\n0.000000 0.217584 0.435439 N\n",
"nsites": 12,
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"volume": 131.47571924297597,
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"formula_full": "Si4 Ag2 N6",
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"spacegroup": 36
},
{
"id": "mp-1102168",
"created_at": "2022-09-04T14:40:04.525806Z",
"structure_string": "V3 Co6 Ni3\n1.0\n-2.506369 -4.341159 0.000000\n-5.012739 0.000000 0.000000\n-2.506369 -1.447053 -6.041702\nV Co Ni\n3 6 3\ndirect\n0.000000 0.000000 0.000000 V\n0.783783 0.783783 0.648650 V\n0.216217 0.216217 0.351350 V\n0.718506 0.718506 0.333233 Co\n0.229755 0.718506 0.333233 Co\n0.718506 0.229755 0.333233 Co\n0.281494 0.281494 0.666767 Co\n0.770245 0.281494 0.666767 Co\n0.281494 0.770245 0.666767 Co\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 12,
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"elements": [
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"Co",
"Ni"
],
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"formula_full": "V3 Co6 Ni3",
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},
{
"id": "mp-972517",
"created_at": "2022-09-04T14:44:03.778542Z",
"structure_string": "Sm1 Y3\n1.0\n-2.541899 2.541899 5.087015\n2.541899 -2.541899 5.087015\n2.541899 2.541899 -5.087015\nSm Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
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{
"id": "mp-1517402",
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"structure_string": "Na1 Sr1 Mn1 Bi1 O6\n1.0\n-0.000000 -4.035857 -4.035857\n4.035857 0.000000 -4.035857\n4.035857 -4.035857 -0.000000\nNa Sr Mn Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 -0.000000 Bi\n0.739397 0.260603 0.260603 O\n0.260603 0.739397 0.739397 O\n0.739397 0.260603 0.739397 O\n0.260603 0.739397 0.260603 O\n0.739397 0.739397 0.260603 O\n0.260603 0.260603 0.739397 O\n",
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{
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"structure_string": "Eu2 Sn2\n1.0\n2.470711 -5.949888 0.000000\n2.470711 5.949888 0.000000\n0.000000 0.000000 4.471636\nEu Sn\n2 2\ndirect\n0.865512 0.134488 0.750000 Eu\n0.134488 0.865512 0.250000 Eu\n0.417803 0.582197 0.250000 Sn\n0.582197 0.417803 0.750000 Sn\n",
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"formula_full": "Eu2 Sn2",
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{
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"structure_string": "Ac1 La1 Mg2\n1.0\n0.000000 4.035804 4.035804\n4.035804 0.000000 4.035804\n4.035804 4.035804 0.000000\nAc La Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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}
]
}