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{
"id": "mp-1189158",
"created_at": "2022-09-04T14:42:40.127569Z",
"structure_string": "Rb3 Ru2 N1 Cl8 O2\n1.0\n4.016400 7.688805 0.000000\n-4.016400 7.688805 0.000000\n0.000000 4.209843 7.494114\nRb Ru N Cl O\n3 2 1 8 2\ndirect\n0.855691 0.855691 0.035980 Rb\n0.144309 0.144309 0.964020 Rb\n0.500000 0.500000 0.500000 Rb\n0.875146 0.875146 0.509893 Ru\n0.124854 0.124854 0.490107 Ru\n0.000000 0.000000 0.500000 N\n0.033540 0.609870 0.737038 Cl\n0.609870 0.033540 0.737038 Cl\n0.966460 0.390130 0.262962 Cl\n0.390130 0.966460 0.262962 Cl\n0.146354 0.726514 0.282424 Cl\n0.726514 0.146354 0.282424 Cl\n0.853646 0.273486 0.717576 Cl\n0.273486 0.853646 0.717576 Cl\n0.760075 0.760075 0.519204 O\n0.239925 0.239925 0.480796 O\n",
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{
"id": "mp-1039",
"created_at": "2022-09-04T14:42:40.680502Z",
"structure_string": "Mg2 Te2\n1.0\n2.305440 -3.993140 0.000000\n2.305440 3.993140 0.000000\n0.000000 0.000000 7.509375\nMg Te\n2 2\ndirect\n0.333333 0.666667 0.996891 Mg\n0.666667 0.333333 0.496891 Mg\n0.333333 0.666667 0.373109 Te\n0.666667 0.333333 0.873109 Te\n",
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"updated_at": "2021-11-28T01:35:48.366000Z",
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{
"id": "mp-1191309",
"created_at": "2022-09-04T14:42:40.132106Z",
"structure_string": "Ca2 V4 O16\n1.0\n6.392090 -0.448763 -1.365024\n-2.536044 6.875709 -0.712403\n-0.677398 -0.534228 8.732678\nCa V O\n2 4 16\ndirect\n0.308511 0.615823 0.862015 Ca\n0.691489 0.384177 0.137985 Ca\n0.602220 0.936727 0.662022 V\n0.397780 0.063273 0.337978 V\n0.616307 0.431247 0.653213 V\n0.383693 0.568753 0.346787 V\n0.545248 0.157519 0.591391 O\n0.454752 0.842481 0.408609 O\n0.520077 0.642089 0.597842 O\n0.479923 0.357911 0.402158 O\n0.270544 0.362276 0.651394 O\n0.729456 0.637724 0.348606 O\n0.907339 0.544767 0.701581 O\n0.092661 0.455233 0.298419 O\n0.888471 0.035132 0.748560 O\n0.111529 0.964868 0.251440 O\n0.482769 0.914713 0.811881 O\n0.517231 0.085287 0.188119 O\n0.586722 0.461381 0.854806 O\n0.413278 0.538619 0.145194 O\n0.020288 0.422932 0.986380 O\n0.979712 0.577068 0.013620 O\n",
"nsites": 22,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 2.4697709100461194,
"density_atomic": 0.06060479024904788,
"volume": 363.0076089628184,
"volume_molar": 9.936740536932408,
"formula_full": "Ca2 V4 O16",
"formula_reduced": "CaV2O8",
"formula_anonymous": "AB2C8",
"energy": -154.86923334,
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"updated_at": "2021-11-28T01:35:53.220000Z",
"spacegroup": 2
},
{
"id": "mp-1185189",
"created_at": "2022-09-04T14:42:40.160510Z",
"structure_string": "K6 Ti2\n1.0\n4.190720 -7.258539 0.000000\n4.190720 7.258539 0.000000\n0.000000 0.000000 6.795177\nK Ti\n6 2\ndirect\n0.175604 0.351209 0.250000 K\n0.648791 0.824396 0.250000 K\n0.175604 0.824396 0.250000 K\n0.824396 0.648791 0.750000 K\n0.351209 0.175604 0.750000 K\n0.824396 0.175604 0.750000 K\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n",
"nsites": 8,
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"elements": [
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"density": 1.32684543545128,
"density_atomic": 0.019351799614347933,
"volume": 413.39824509492075,
"volume_molar": 31.119280273732407,
"formula_full": "K6 Ti2",
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"energy": -15.59660732,
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"energy_above_hull": null,
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"energy_uncorrected": -15.59660732,
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"updated_at": "2021-11-28T01:35:47.950000Z",
"spacegroup": 194
},
{
"id": "mp-1247741",
"created_at": "2022-09-04T14:42:40.259060Z",
"structure_string": "Ba12 Na12\n1.0\n-8.918369 -8.918369 0.000000\n-8.918369 0.000000 -8.918369\n-0.000000 -8.918369 -8.918369\nBa Na\n12 12\ndirect\n0.592377 0.222870 0.592377 Ba\n0.527130 0.157623 0.157623 Ba\n0.592377 0.592377 0.592377 Ba\n0.157623 0.157623 0.527130 Ba\n0.222870 0.592377 0.592377 Ba\n0.157623 0.527130 0.157623 Ba\n0.592377 0.592377 0.222870 Ba\n0.157623 0.157623 0.157623 Ba\n0.375000 0.375000 0.375000 Ba\n0.375000 0.375000 0.875000 Ba\n0.375000 0.875000 0.375000 Ba\n0.875000 0.375000 0.375000 Ba\n0.211713 0.788287 0.788287 Na\n0.961713 0.961713 0.538287 Na\n0.788287 0.211713 0.211713 Na\n0.538287 0.538287 0.961713 Na\n0.788287 0.211713 0.788287 Na\n0.538287 0.961713 0.961713 Na\n0.211713 0.788287 0.211713 Na\n0.961713 0.538287 0.538287 Na\n0.788287 0.788287 0.211713 Na\n0.961713 0.538287 0.961713 Na\n0.211713 0.211713 0.788287 Na\n0.538287 0.961713 0.538287 Na\n",
"nsites": 24,
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"density": 2.2517646028535263,
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"volume": 1418.6860815727393,
"volume_molar": 35.598030322849496,
"formula_full": "Ba12 Na12",
"formula_reduced": "BaNa",
"formula_anonymous": "AB",
"energy": -34.93883001,
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"updated_at": "2021-11-28T01:35:50.093000Z",
"spacegroup": 227
},
{
"id": "mp-1239147",
"created_at": "2022-09-04T14:42:40.294023Z",
"structure_string": "Nb1 Cr3 Cu2 S8\n1.0\n3.445772 0.000000 0.000000\n0.000000 5.940433 0.000000\n0.000000 0.135645 11.405384\nNb Cr Cu S\n1 3 2 8\ndirect\n0.500000 0.541042 0.254983 Nb\n0.000000 0.020527 0.760528 Cr\n0.000000 0.959434 0.242846 Cr\n0.500000 0.481291 0.740278 Cr\n0.500000 0.501127 0.997609 Cu\n0.000000 0.006996 0.505796 Cu\n0.500000 0.171697 0.874632 S\n0.500000 0.843822 0.112633 S\n0.000000 0.670693 0.390315 S\n0.000000 0.332909 0.624478 S\n0.000000 0.658588 0.858979 S\n0.000000 0.322872 0.136480 S\n0.500000 0.145816 0.356613 S\n0.500000 0.843185 0.643828 S\n",
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],
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"density": 4.498830828711044,
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"volume": 233.46111290127928,
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"spacegroup": 6
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{
"id": "mp-3557",
"created_at": "2022-09-04T14:42:40.306264Z",
"structure_string": "Eu1 Cu2 Ge2\n1.0\n-2.097233 2.097233 5.139981\n2.097233 -2.097233 5.139981\n2.097233 2.097233 -5.139981\nEu Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.623373 0.623373 0.000000 Ge\n0.376627 0.376627 0.000000 Ge\n",
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],
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"density": 7.791913187206706,
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"volume": 90.43048715194637,
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"formula_full": "Eu1 Cu2 Ge2",
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"updated_at": "2021-11-28T01:35:54.902000Z",
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}
]
}