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{
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{
"id": "mp-866922",
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"structure_string": "Ca2 Sn1 S4\n1.0\n-2.972899 2.972899 6.252788\n2.972899 -2.972899 6.252788\n2.972899 2.972899 -6.252788\nCa Sn S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.750000 0.250000 0.500000 Sn\n0.866540 0.914188 0.520294 S\n0.393894 0.346246 0.479706 S\n0.085812 0.606106 0.952351 S\n0.653754 0.133460 0.047649 S\n",
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{
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"formula_full": "Na6 O3",
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"spacegroup": 143
},
{
"id": "mp-1187464",
"created_at": "2022-09-04T14:46:25.907995Z",
"structure_string": "Ti1 Al1 Ir2\n1.0\n0.000000 3.077376 3.077376\n3.077376 0.000000 3.077376\n3.077376 3.077376 0.000000\nTi Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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"elements": [
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],
"chemical_system": "Al-Ir-Ti",
"density": 13.084506544623643,
"density_atomic": 0.06862594032360653,
"volume": 58.28699732401403,
"volume_molar": 8.775312559073896,
"formula_full": "Ti1 Al1 Ir2",
"formula_reduced": "TiAlIr2",
"formula_anonymous": "ABC2",
"energy": -32.94913035,
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"updated_at": "2021-11-28T01:37:36.995000Z",
"spacegroup": 225
},
{
"id": "mp-864950",
"created_at": "2022-09-04T14:42:02.477248Z",
"structure_string": "Mn1 Al1 Ir2\n1.0\n0.000000 3.031857 3.031857\n3.031857 0.000000 3.031857\n3.031857 3.031857 0.000000\nMn Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"elements": [
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"density": 13.893391678411858,
"density_atomic": 0.07176354019132938,
"volume": 55.73861029341036,
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"formula_full": "Mn1 Al1 Ir2",
"formula_reduced": "MnAlIr2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:36.723000Z",
"spacegroup": 225
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{
"id": "mp-4404",
"created_at": "2022-09-04T14:45:18.438892Z",
"structure_string": "Sr1 As2 Ru2\n1.0\n-2.108473 2.108473 5.667176\n2.108473 -2.108473 5.667176\n2.108473 2.108473 -5.667176\nSr As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.641419 0.641419 0.000000 As\n0.358581 0.358581 0.000000 As\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"density": 7.2434782910677,
"density_atomic": 0.04961434070075982,
"volume": 100.77731416722077,
"volume_molar": 12.137903426594914,
"formula_full": "Sr1 As2 Ru2",
"formula_reduced": "Sr(AsRu)2",
"formula_anonymous": "AB2C2",
"energy": -32.94652531,
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"updated_at": "2021-11-28T01:37:06.900000Z",
"spacegroup": 139
},
{
"id": "mp-1078292",
"created_at": "2022-09-04T14:43:12.708745Z",
"structure_string": "Cd1 Cu2 Sn1 S4\n1.0\n-2.809154 2.809154 5.493366\n2.809154 -2.809154 5.493366\n2.809154 2.809154 -5.493366\nCd Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.398606 0.881820 0.000000 S\n0.881820 0.398606 0.000000 S\n0.601394 0.601394 0.483213 S\n0.118180 0.118180 0.516787 S\n",
"nsites": 8,
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"elements": [
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"Cu",
"Sn",
"S"
],
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"density": 4.658629964504415,
"density_atomic": 0.04613604521475121,
"volume": 173.40021154310247,
"volume_molar": 13.05300602157925,
"formula_full": "Cd1 Cu2 Sn1 S4",
"formula_reduced": "CdCu2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -34.95809962,
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"total_magnetization": 7.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.730000Z",
"spacegroup": 121
},
{
"id": "mp-1189071",
"created_at": "2022-09-04T14:48:02.428812Z",
"structure_string": "Hg5 N1 Cl11\n1.0\n0.024817 0.000000 -6.584468\n-5.464186 -7.428738 2.885271\n-5.464186 7.428738 2.885271\nHg N Cl\n5 1 11\ndirect\n0.500000 0.000000 0.000000 Hg\n0.812952 0.144776 0.484315 Hg\n0.812952 0.484315 0.144776 Hg\n0.187048 0.855224 0.515685 Hg\n0.187048 0.515685 0.855224 Hg\n0.500000 0.500000 0.500000 N\n0.887209 0.147813 0.147813 Cl\n0.112791 0.852187 0.852187 Cl\n0.430239 0.081501 0.331431 Cl\n0.430239 0.331431 0.081501 Cl\n0.569761 0.918499 0.668569 Cl\n0.569761 0.668569 0.918499 Cl\n0.193984 0.201830 0.639504 Cl\n0.193984 0.639504 0.201830 Cl\n0.806016 0.798170 0.360496 Cl\n0.806016 0.360496 0.798170 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
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"density": 4.37923810541387,
"density_atomic": 0.031865658572646734,
"volume": 533.4896801597155,
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"formula_full": "Hg5 N1 Cl11",
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"formula_anonymous": "AB5C11",
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"updated_at": "2021-11-28T01:38:20.900000Z",
"spacegroup": 12
},
{
"id": "mp-1396942",
"created_at": "2022-09-04T14:40:35.902235Z",
"structure_string": "V2 O4\n1.0\n1.538445 -2.664665 0.000000\n1.538445 2.664665 0.000000\n0.000000 0.000000 10.618933\nV O\n2 4\ndirect\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.333333 0.666667 0.409184 O\n0.666667 0.333333 0.909184 O\n0.333333 0.666667 0.090816 O\n0.666667 0.333333 0.590816 O\n",
"nsites": 6,
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"elements": [
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"O"
],
"chemical_system": "O-V",
"density": 3.1638014918171957,
"density_atomic": 0.0689153207560332,
"volume": 87.063368989322,
"volume_molar": 8.738464384891934,
"formula_full": "V2 O4",
"formula_reduced": "VO2",
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"energy": -39.09335872,
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"updated_at": "2021-11-28T01:35:06.634000Z",
"spacegroup": 194
},
{
"id": "mp-865172",
"created_at": "2022-09-04T14:46:31.744428Z",
"structure_string": "Yb1 Ta1 Ru2\n1.0\n0.000000 3.213564 3.213564\n3.213564 0.000000 3.213564\n3.213564 3.213564 0.000000\nYb Ta Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 13.913388402423402,
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"volume": 66.3729096073095,
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"formula_full": "Yb1 Ta1 Ru2",
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{
"id": "mp-1023270",
"created_at": "2022-09-04T14:43:16.395619Z",
"structure_string": "Mg12 Al2 Ga2\n1.0\n4.967680 0.000000 0.000000\n0.000000 6.324709 0.000000\n0.000000 0.000000 10.769025\nMg Al Ga\n12 2 2\ndirect\n0.500000 0.750015 0.083372 Mg\n0.500000 0.249985 0.083372 Mg\n0.000000 0.750494 0.914624 Mg\n0.000000 0.249506 0.914624 Mg\n0.000000 0.500000 0.169203 Mg\n0.000000 0.500000 0.668427 Mg\n0.500000 0.250015 0.583372 Mg\n0.500000 0.749985 0.583372 Mg\n0.000000 0.250494 0.414624 Mg\n0.000000 0.749506 0.414624 Mg\n0.000000 0.000000 0.669203 Mg\n0.000000 0.000000 0.168427 Mg\n0.500000 0.500000 0.333309 Al\n0.500000 0.000000 0.833309 Al\n0.500000 0.500000 0.833074 Ga\n0.500000 0.000000 0.333074 Ga\n",
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"formula_full": "Mg12 Al2 Ga2",
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{
"id": "mp-1223718",
"created_at": "2022-09-04T14:39:34.951679Z",
"structure_string": "In1 Ge2 Sb1 Te5\n1.0\n2.132274 -3.693206 0.000000\n2.132274 3.693206 0.000000\n0.000000 0.000000 17.830967\nIn Ge Sb Te\n1 2 1 5\ndirect\n0.333333 0.666667 0.113558 In\n0.000000 0.000000 0.330710 Ge\n0.000000 0.000000 0.669178 Ge\n0.666667 0.333333 0.890200 Sb\n0.333333 0.666667 0.410636 Te\n0.666667 0.333333 0.588709 Te\n0.000000 0.000000 0.003345 Te\n0.333333 0.666667 0.792007 Te\n0.666667 0.333333 0.201658 Te\n",
"nsites": 9,
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"elements": [
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"Sb",
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],
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"density": 6.03027848350903,
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"volume": 280.8351315807033,
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"formula_full": "In1 Ge2 Sb1 Te5",
"formula_reduced": "InGe2SbTe5",
"formula_anonymous": "ABC2D5",
"energy": -35.05169676,
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"updated_at": "2021-11-28T01:34:24.495000Z",
"spacegroup": 156
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{
"id": "mp-1209758",
"created_at": "2022-09-04T14:45:41.364383Z",
"structure_string": "Nd2 Mn1 P2 O1\n1.0\n3.368504 0.000000 0.000000\n0.000000 3.368504 0.000000\n0.000000 0.000000 14.853867\nNd Mn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.642219 Nd\n0.500000 0.500000 0.357781 Nd\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.158744 P\n0.500000 0.500000 0.841256 P\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
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"volume": 168.54414324037634,
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"formula_full": "Nd2 Mn1 P2 O1",
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"updated_at": "2021-11-28T01:37:03.211000Z",
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}
]
}