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{
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{
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{
"id": "mp-15683",
"created_at": "2022-09-04T14:43:59.585832Z",
"structure_string": "Cr3 As3 Rh3\n1.0\n3.252403 -5.633327 0.000000\n3.252403 5.633327 0.000000\n0.000000 0.000000 3.737686\nCr As Rh\n3 3 3\ndirect\n0.407509 0.407509 0.500000 Cr\n0.592491 0.000000 0.500000 Cr\n0.000000 0.592491 0.500000 Cr\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n0.000000 0.000000 0.500000 As\n0.000000 0.254819 0.000000 Rh\n0.745181 0.745181 0.000000 Rh\n0.254819 0.000000 0.000000 Rh\n",
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},
{
"id": "mp-1018893",
"created_at": "2022-09-04T14:43:59.561244Z",
"structure_string": "Pr2 Cu2 Sn2\n1.0\n2.293863 -3.973088 0.000000\n2.293863 3.973088 0.000000\n0.000000 0.000000 7.981650\nPr Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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{
"id": "mp-865929",
"created_at": "2022-09-04T14:43:59.838258Z",
"structure_string": "Cd2 Pt1 Rh1\n1.0\n0.000000 3.259478 3.259478\n3.259478 0.000000 3.259478\n3.259478 3.259478 0.000000\nCd Pt Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
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"updated_at": "2021-11-28T01:36:28.134000Z",
"spacegroup": 225
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{
"id": "mp-850746",
"created_at": "2022-09-04T14:44:00.161860Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.780521 0.000000 0.000000\n-0.082246 7.838755 0.000000\n-0.084951 -1.996199 7.600627\nFe O F\n8 6 10\ndirect\n0.460723 0.633919 0.883915 Fe\n0.494904 0.866158 0.615152 Fe\n0.561675 0.377506 0.129593 Fe\n0.529892 0.146375 0.396666 Fe\n0.987916 0.735587 0.217244 Fe\n0.012996 0.504924 0.504918 Fe\n0.955605 0.237119 0.756716 Fe\n0.009212 0.005656 0.005684 Fe\n0.804228 0.221117 0.971259 O\n0.685209 0.598308 0.088643 O\n0.703422 0.351681 0.355365 O\n0.687836 0.086579 0.597027 O\n0.319227 0.657823 0.653622 O\n0.193386 0.779719 0.029524 O\n0.797262 0.465515 0.734208 F\n0.786738 0.972087 0.234208 F\n0.804354 0.734932 0.459039 F\n0.698964 0.846633 0.842596 F\n0.292559 0.901422 0.397528 F\n0.314433 0.161603 0.166382 F\n0.294715 0.394354 0.896112 F\n0.205532 0.027048 0.765003 F\n0.202984 0.531808 0.262130 F\n0.196228 0.262125 0.537463 F\n",
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{
"id": "mp-632490",
"created_at": "2022-09-04T14:43:59.589105Z",
"structure_string": "Eu8 Sn4 S16\n1.0\n7.520731 0.000000 0.000000\n0.000000 8.817388 0.000000\n0.000000 0.000000 11.284080\nEu Sn S\n8 4 16\ndirect\n0.880447 0.994865 0.310377 Eu\n0.619553 0.505135 0.810377 Eu\n0.119553 0.494865 0.689623 Eu\n0.380447 0.005135 0.189623 Eu\n0.119553 0.005135 0.689623 Eu\n0.380447 0.494865 0.189623 Eu\n0.880447 0.505135 0.310377 Eu\n0.619553 0.994865 0.810377 Eu\n0.890325 0.250000 0.030131 Sn\n0.609675 0.250000 0.530131 Sn\n0.109675 0.750000 0.969869 Sn\n0.390325 0.750000 0.469869 Sn\n0.103395 0.250000 0.198355 S\n0.396605 0.250000 0.698355 S\n0.896605 0.750000 0.801645 S\n0.603395 0.750000 0.301645 S\n0.901353 0.250000 0.811124 S\n0.598647 0.250000 0.311124 S\n0.098647 0.750000 0.188876 S\n0.401353 0.750000 0.688876 S\n0.725979 0.014463 0.063572 S\n0.774021 0.485537 0.563572 S\n0.274021 0.514463 0.936428 S\n0.225979 0.985537 0.436428 S\n0.274021 0.985537 0.936428 S\n0.225979 0.514463 0.436428 S\n0.725979 0.485537 0.063572 S\n0.774021 0.014463 0.563572 S\n",
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"density": 4.890059246290287,
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"formula_full": "Eu8 Sn4 S16",
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{
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"structure_string": "Ca8 Fe8 O20\n1.0\n5.512382 -0.000010 -0.000001\n-0.000010 5.641588 0.000001\n-0.000002 0.000002 14.834042\nCa Fe O\n8 8 20\ndirect\n0.531565 0.977966 0.891149 Ca\n0.031570 0.522032 0.608850 Ca\n0.968428 0.477968 0.108850 Ca\n0.468436 0.022034 0.391149 Ca\n0.468434 0.022036 0.108850 Ca\n0.968429 0.477968 0.391149 Ca\n0.031568 0.522032 0.891149 Ca\n0.531567 0.977964 0.608850 Ca\n0.499999 0.500051 0.500009 Fe\n0.500031 0.499967 0.000002 Fe\n0.053683 0.064352 0.749999 Fe\n0.946332 0.935620 0.250002 Fe\n0.000006 0.000021 0.999987 Fe\n0.999972 0.999987 0.500008 Fe\n0.553695 0.435677 0.750001 Fe\n0.446296 0.564325 0.250002 Fe\n0.599310 0.873682 0.250000 O\n0.099304 0.626319 0.250000 O\n0.900694 0.373680 0.750000 O\n0.400690 0.126318 0.750000 O\n0.967317 0.921856 0.640825 O\n0.467317 0.578142 0.859173 O\n0.532681 0.421858 0.359173 O\n0.032684 0.078144 0.140825 O\n0.032684 0.078144 0.359174 O\n0.532681 0.421859 0.140826 O\n0.467318 0.578142 0.640826 O\n0.967315 0.921856 0.859174 O\n0.723400 0.776649 0.481521 O\n0.223397 0.723352 0.018479 O\n0.776602 0.276648 0.518478 O\n0.276599 0.223351 0.981521 O\n0.723397 0.776649 0.018479 O\n0.223401 0.723349 0.481521 O\n0.776598 0.276651 0.981522 O\n0.276602 0.223350 0.518478 O\n",
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{
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{
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},
{
"id": "mp-1016886",
"created_at": "2022-09-04T14:43:59.701842Z",
"structure_string": "Mg1 V1 O3\n1.0\n3.779221 0.000000 0.000000\n0.000000 3.779221 0.000000\n0.000000 0.000000 3.779221\nMg V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.791494950360921,
"density_atomic": 0.09263244703339472,
"volume": 53.97676689030422,
"volume_molar": 6.50111375966239,
"formula_full": "Mg1 V1 O3",
"formula_reduced": "MgVO3",
"formula_anonymous": "ABC3",
"energy": -36.84994823,
"energy_per_atom": -7.3699896460000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.08894823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.00169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.500000Z",
"spacegroup": 221
}
]
}