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{
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{
"id": "mp-1094918",
"created_at": "2022-09-04T14:45:07.769430Z",
"structure_string": "Ce4 Mg2\n1.0\n1.603592 -9.234283 0.000000\n1.603592 9.234283 0.000000\n0.000000 0.000000 5.254215\nCe Mg\n4 2\ndirect\n0.126573 0.873427 0.250000 Ce\n0.796673 0.203327 0.250000 Ce\n0.203327 0.796673 0.750000 Ce\n0.873427 0.126573 0.750000 Ce\n0.459752 0.540248 0.250000 Mg\n0.540248 0.459752 0.750000 Mg\n",
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"volume": 155.60906624599244,
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"formula_full": "Ce4 Mg2",
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{
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"created_at": "2022-09-04T14:45:07.769704Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.076235 5.100911 0.000000\n-3.076235 5.100911 0.000000\n0.000000 1.408641 4.842650\nLi Mn Co O\n4 3 1 8\ndirect\n0.752198 0.752198 0.495037 Li\n0.000000 0.500000 0.000000 Li\n0.247802 0.247802 0.504963 Li\n0.500000 0.000000 0.000000 Li\n0.248659 0.751341 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.751341 0.248659 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.115332 0.115332 0.242362 O\n0.361490 0.866667 0.746199 O\n0.614652 0.614652 0.245346 O\n0.866667 0.361490 0.746199 O\n0.385348 0.385348 0.754654 O\n0.638510 0.133333 0.253801 O\n0.884668 0.884668 0.757638 O\n0.133333 0.638510 0.253801 O\n",
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"elements": [
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"O"
],
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"density": 4.146560610698934,
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"volume": 151.97786268185826,
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"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -113.74702104,
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"spacegroup": 12
},
{
"id": "mp-1193701",
"created_at": "2022-09-04T14:45:07.778462Z",
"structure_string": "Cu4 H8 C4 Br4 N8\n1.0\n8.620561 0.000000 0.000000\n0.000000 3.944235 0.000000\n0.000000 0.000000 13.423080\nCu H C Br N\n4 8 4 4 8\ndirect\n0.116592 0.250000 0.446889 Cu\n0.616592 0.250000 0.053111 Cu\n0.883408 0.750000 0.553111 Cu\n0.383408 0.750000 0.946889 Cu\n0.633914 0.250000 0.285842 H\n0.133914 0.250000 0.214158 H\n0.366086 0.750000 0.714158 H\n0.866086 0.750000 0.785842 H\n0.693267 0.250000 0.410204 H\n0.193267 0.250000 0.089796 H\n0.306733 0.750000 0.589796 H\n0.806733 0.750000 0.910204 H\n0.460213 0.250000 0.387232 C\n0.960213 0.250000 0.112768 C\n0.539787 0.750000 0.612768 C\n0.039787 0.750000 0.887232 C\n0.032997 0.250000 0.626891 Br\n0.532997 0.250000 0.873109 Br\n0.967003 0.750000 0.373109 Br\n0.467003 0.750000 0.126891 Br\n0.329526 0.250000 0.412435 N\n0.829526 0.250000 0.087565 N\n0.670474 0.750000 0.587565 N\n0.170474 0.750000 0.912435 N\n0.605567 0.250000 0.359390 N\n0.105567 0.250000 0.140610 N\n0.394433 0.750000 0.640610 N\n0.894433 0.750000 0.859390 N\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N",
"density": 2.6994734022600886,
"density_atomic": 0.06134900746839805,
"volume": 456.4051018172265,
"volume_molar": 9.81619916687668,
"formula_full": "Cu4 H8 C4 Br4 N8",
"formula_reduced": "CuH2CBrN2",
"formula_anonymous": "ABCD2E2",
"energy": -161.00315425,
"energy_per_atom": -5.750112651785714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:43.493000Z",
"spacegroup": 62
},
{
"id": "mp-1185116",
"created_at": "2022-09-04T14:45:07.788375Z",
"structure_string": "La3 Cl1\n1.0\n-2.403330 2.403330 5.455256\n2.403330 -2.403330 5.455256\n2.403330 2.403330 -5.455256\nLa Cl\n3 1\ndirect\n0.750000 0.250000 0.500001 La\n0.250000 0.750000 0.500001 La\n0.499999 0.499999 0.000000 La\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cl-La",
"density": 5.957284396121302,
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"volume": 126.03812745876904,
"volume_molar": 18.975483617088205,
"formula_full": "La3 Cl1",
"formula_reduced": "La3Cl",
"formula_anonymous": "AB3",
"energy": -18.15844642,
"energy_per_atom": -4.539611605,
"energy_above_hull": null,
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"energy_uncorrected": -17.54444642,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:52.862000Z",
"spacegroup": 139
},
{
"id": "mp-1036013",
"created_at": "2022-09-04T14:45:07.791166Z",
"structure_string": "Y1 Mg14 Cu1 O16\n1.0\n8.696693 0.000000 0.000000\n0.000000 8.696693 0.000000\n0.000000 0.000000 4.322757\nY Mg Cu O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.264903 0.000000 0.500000 Mg\n0.735097 0.000000 0.500000 Mg\n0.256331 0.500000 0.500000 Mg\n0.743669 0.500000 0.500000 Mg\n0.000000 0.264903 0.500000 Mg\n0.500000 0.256331 0.500000 Mg\n0.000000 0.735097 0.500000 Mg\n0.500000 0.743669 0.500000 Mg\n0.261663 0.261663 0.000000 Mg\n0.738337 0.261663 0.000000 Mg\n0.261663 0.738337 0.000000 Mg\n0.738337 0.738337 0.000000 Mg\n0.500000 0.500000 0.000000 Cu\n0.000000 0.257325 0.000000 O\n0.500000 0.234005 0.000000 O\n0.000000 0.742675 0.000000 O\n0.500000 0.765995 0.000000 O\n0.248947 0.248947 0.500000 O\n0.751053 0.248947 0.500000 O\n0.248947 0.751053 0.500000 O\n0.751053 0.751053 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257325 0.000000 0.000000 O\n0.742675 0.000000 0.000000 O\n0.234005 0.500000 0.000000 O\n0.765995 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Y",
"density": 3.8027251304823206,
"density_atomic": 0.09787705122876925,
"volume": 326.94078538600434,
"volume_molar": 6.15276071806084,
"formula_full": "Y1 Mg14 Cu1 O16",
"formula_reduced": "YMg14CuO16",
"formula_anonymous": "ABC14D16",
"energy": -205.45621533,
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"updated_at": "2021-11-28T01:36:46.678000Z",
"spacegroup": 123
},
{
"id": "mp-721584",
"created_at": "2022-09-04T14:45:07.793179Z",
"structure_string": "B10 H16 N2 O24\n1.0\n4.345463 5.884806 0.000000\n-4.345463 5.884806 0.000000\n0.000000 0.421203 11.525608\nB H N O\n10 16 2 24\ndirect\n0.778152 0.221848 0.750000 B\n0.221848 0.778152 0.250000 B\n0.628387 0.267737 0.553725 B\n0.732263 0.371613 0.946275 B\n0.371613 0.732263 0.446275 B\n0.267737 0.628387 0.053725 B\n0.962451 0.243106 0.565753 B\n0.756894 0.037549 0.934247 B\n0.037549 0.756894 0.434247 B\n0.243106 0.962451 0.065753 B\n0.198352 0.131555 0.742552 H\n0.868445 0.801648 0.757448 H\n0.801648 0.868445 0.257448 H\n0.131555 0.198352 0.242552 H\n0.417950 0.122237 0.740758 H\n0.877763 0.582050 0.759242 H\n0.582050 0.877763 0.259242 H\n0.122237 0.417950 0.240758 H\n0.109561 0.281310 0.424949 H\n0.718690 0.890439 0.075051 H\n0.890439 0.718690 0.575051 H\n0.281310 0.109561 0.924949 H\n0.359521 0.267160 0.515386 H\n0.732840 0.640479 0.984614 H\n0.640479 0.732840 0.484614 H\n0.267160 0.359521 0.015386 H\n0.320733 0.679267 0.750000 N\n0.679267 0.320733 0.250000 N\n0.481672 0.278887 0.481730 O\n0.721113 0.518328 0.018270 O\n0.518328 0.721113 0.518270 O\n0.278887 0.481672 0.981730 O\n0.800849 0.268621 0.501463 O\n0.731379 0.199151 0.998537 O\n0.199151 0.731379 0.498537 O\n0.268621 0.800849 0.001463 O\n0.128089 0.252131 0.510852 O\n0.747869 0.871911 0.989148 O\n0.871911 0.747869 0.489148 O\n0.252131 0.128089 0.010852 O\n0.612992 0.251026 0.673543 O\n0.748974 0.387008 0.826457 O\n0.387008 0.748974 0.326457 O\n0.251026 0.612992 0.173543 O\n0.959378 0.206511 0.684169 O\n0.793489 0.040622 0.815831 O\n0.040622 0.793489 0.315831 O\n0.206511 0.959378 0.184169 O\n0.320358 0.077189 0.783365 O\n0.922811 0.679642 0.716635 O\n0.679642 0.922811 0.216635 O\n0.077189 0.320358 0.283365 O\n",
"nsites": 52,
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"elements": [
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"density": 1.5105776322598377,
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"volume": 589.4704610492429,
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"formula_full": "B10 H16 N2 O24",
"formula_reduced": "B5H8NO12",
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"energy": -344.78202802,
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"spacegroup": 15
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{
"id": "mp-1226761",
"created_at": "2022-09-04T14:45:07.798649Z",
"structure_string": "Cd1 Pb1 S2\n1.0\n6.726434 -2.039287 0.000000\n6.726434 2.039287 0.000000\n6.108173 0.000000 3.477619\nCd Pb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Pb\n0.258722 0.258722 0.258722 S\n0.741278 0.741278 0.741278 S\n",
"nsites": 4,
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"volume": 95.40589974114107,
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"formula_full": "Cd1 Pb1 S2",
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{
"id": "mp-675514",
"created_at": "2022-09-04T14:45:07.805129Z",
"structure_string": "Ce12 As4 S12\n1.0\n8.628243 0.000000 0.000000\n0.000000 8.628243 0.000000\n0.000000 0.000000 8.628243\nCe As S\n12 4 12\ndirect\n0.624658 0.498454 0.250584 Ce\n0.249416 0.375342 0.998454 Ce\n0.998454 0.249416 0.375342 Ce\n0.375342 0.998454 0.249416 Ce\n0.749416 0.124658 0.001546 Ce\n0.124658 0.001546 0.749416 Ce\n0.498454 0.250584 0.624658 Ce\n0.750584 0.875342 0.501546 Ce\n0.501546 0.750584 0.875342 Ce\n0.875342 0.501546 0.750584 Ce\n0.250584 0.624658 0.498454 Ce\n0.001546 0.749416 0.124658 Ce\n0.326244 0.326244 0.326244 As\n0.826244 0.173756 0.673756 As\n0.673756 0.826244 0.173756 As\n0.173756 0.673756 0.826244 As\n0.573975 0.426025 0.926025 S\n0.175150 0.324850 0.675150 S\n0.924978 0.424978 0.075022 S\n0.073975 0.073975 0.073975 S\n0.424978 0.075022 0.924978 S\n0.075022 0.924978 0.424978 S\n0.675150 0.175150 0.324850 S\n0.426025 0.926025 0.573975 S\n0.575022 0.575022 0.575022 S\n0.926025 0.573975 0.426025 S\n0.324850 0.675150 0.175150 S\n0.824850 0.824850 0.824850 S\n",
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"formula_full": "Ce12 As4 S12",
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"updated_at": "2021-11-28T01:36:48.585000Z",
"spacegroup": 198
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{
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{
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}