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{
"id": "jvasp-35685",
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"structure_string": "Mn1 Fe1 Co1 Ge1\n1.0\n2.852479 2.852479 0.000000\n2.852479 -0.000000 -2.852479\n0.000000 2.852479 -2.852479\nMn Fe Co Ge\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Mn2 Fe1 C6 N6\n1.0\n2.981527 -5.164157 0.000000\n2.981527 5.164157 0.000000\n0.000000 0.000000 6.475485\nMn Fe C N\n2 1 6 6\ndirect\n0.666668 0.333333 0.500004 Mn\n0.333333 0.666668 0.499995 Mn\n0.000000 0.000000 0.000000 Fe\n0.245979 -0.000004 0.821892 C\n0.245983 0.245979 0.178107 C\n0.754022 1.000005 0.178107 C\n1.000004 0.245983 0.821892 C\n-0.000003 0.754018 0.178107 C\n0.754018 0.754022 0.821892 C\n0.615612 0.615615 0.690748 N\n0.615615 0.000003 0.309251 N\n0.999998 0.615612 0.309251 N\n0.384386 0.999998 0.690748 N\n0.384389 0.384386 0.309251 N\n0.000003 0.384389 0.690748 N\n",
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{
"id": "jvasp-98119",
"created_at": "2022-09-04T14:36:21.033199Z",
"updated_at": "2022-09-04T14:36:21.033224Z",
"structure_string": "Mn4 Fe4 Bi4 O20\n1.0\n5.705788 0.000000 0.000000\n0.000000 7.490059 -0.000000\n0.000000 -0.000000 8.593952\nMn Fe Bi O\n4 4 4 20\ndirect\n0.500000 0.902478 0.148289 Mn\n0.500000 0.597523 0.648289 Mn\n0.500000 0.402478 0.351711 Mn\n0.500000 0.097523 0.851711 Mn\n0.735426 0.500000 0.000000 Fe\n0.264574 0.500000 0.000000 Fe\n0.735426 0.000000 0.500000 Fe\n0.264574 0.000000 0.500000 Fe\n0.000000 0.652294 0.330419 Bi\n0.000000 0.152294 0.169581 Bi\n0.000000 0.847706 0.830419 Bi\n0.000000 0.347706 0.669581 Bi\n0.000000 0.653362 0.052533 O\n0.718709 0.500000 0.500000 O\n0.500000 0.155779 0.431271 O\n0.500000 0.844221 0.568729 O\n0.281291 0.000000 0.000000 O\n0.256218 0.605559 0.796174 O\n0.743783 0.894441 0.296174 O\n0.743783 0.394441 0.203826 O\n0.256218 0.105559 0.703825 O\n0.718709 0.000000 0.000000 O\n0.281291 0.500000 0.500000 O\n0.500000 0.344221 0.931271 O\n0.743783 0.105559 0.703825 O\n0.743783 0.605559 0.796174 O\n0.256218 0.394441 0.203826 O\n0.256218 0.894441 0.296174 O\n0.000000 0.153362 0.447467 O\n0.500000 0.655779 0.068729 O\n0.000000 0.846638 0.552533 O\n0.000000 0.346638 0.947467 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 7.229614078536108,
"density_atomic": 0.08712768695555731,
"volume": 367.27705185520165,
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"formula_full": "Mn4 Fe4 Bi4 O20",
"formula_reduced": "MnFeBiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 55
},
{
"id": "jvasp-18213",
"created_at": "2022-09-04T14:38:11.341604Z",
"updated_at": "2022-09-04T14:38:11.341625Z",
"structure_string": "Mn1 Cu2 Sn1 Se4\n1.0\n5.282240 -0.000000 -2.374153\n-1.067085 5.173335 -2.374153\n-0.007097 -0.008710 7.047501\nMn Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250001 0.750001 0.500001 Cu\n0.750000 0.250000 0.500000 Cu\n0.500001 0.500000 0.000001 Sn\n0.374395 0.374395 0.270970 Se\n0.625605 0.103425 0.729030 Se\n0.103425 0.625606 0.729031 Se\n0.896576 0.896576 0.270971 Se\n",
"nsites": 8,
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"elements": [
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"Se"
],
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"density": 5.322401306442086,
"density_atomic": 0.041587138759482514,
"volume": 192.3671653937932,
"volume_molar": 14.480776845045293,
"formula_full": "Mn1 Cu2 Sn1 Se4",
"formula_reduced": "MnCu2SnSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.327220413505747,
"spacegroup": 121
},
{
"id": "jvasp-91862",
"created_at": "2022-09-04T14:36:11.193440Z",
"updated_at": "2022-09-04T14:36:11.193468Z",
"structure_string": "Mn1 Cu2 Sn1 S4\n1.0\n5.500707 0.000000 0.000000\n0.000000 5.500707 0.000000\n-2.750354 -2.750354 5.423307\nMn Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250001 0.500000 Cu\n0.250001 0.750001 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.892429 0.892429 0.268270 S\n0.375842 0.375842 0.268270 S\n0.107573 0.624160 0.731731 S\n0.624160 0.107573 0.731731 S\n",
"nsites": 8,
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"density": 4.341154282842782,
"density_atomic": 0.048751588659978924,
"volume": 164.0972165193736,
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"formula_full": "Mn1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-17481",
"created_at": "2022-09-04T14:38:32.182364Z",
"updated_at": "2022-09-04T14:38:32.182401Z",
"structure_string": "Mn1 Cu2 Sn1 S4\n1.0\n5.009239 0.000000 -2.281556\n-1.039181 4.900263 -2.281556\n0.017812 0.021986 6.678867\nMn Cu Sn S\n1 2 1 4\ndirect\n0.500000 0.500000 -0.000001 Mn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.124144 0.607626 0.731768 S\n0.875856 0.875856 0.268231 S\n0.607625 0.124144 0.731768 S\n0.392375 0.392375 0.268231 S\n",
"nsites": 8,
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"density": 4.331948318562309,
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"formula_full": "Mn1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-35619",
"created_at": "2022-09-04T14:37:38.298369Z",
"updated_at": "2022-09-04T14:37:38.298387Z",
"structure_string": "Mn1 Cu2 Si1 Te4\n1.0\n6.088496 0.000000 -0.000000\n0.000000 6.088496 0.000000\n-3.044248 -3.044248 5.945847\nMn Cu Si Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.388595 0.388595 0.259553 Te\n0.870959 0.870959 0.259553 Te\n0.129042 0.611405 0.740447 Te\n0.611405 0.129042 0.740447 Te\n",
"nsites": 8,
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],
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"density": 5.428235398246433,
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"volume": 220.41126126394522,
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"formula_full": "Mn1 Cu2 Si1 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
},
{
"id": "jvasp-10886",
"created_at": "2022-09-04T14:37:11.421983Z",
"updated_at": "2022-09-04T14:37:11.422005Z",
"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.194471 0.000000 0.000000\n0.000000 6.402772 0.000000\n0.000000 0.000000 7.494359\nMn Cu Si S\n2 4 2 8\ndirect\n0.329737 0.155914 0.000000 Mn\n0.829737 0.844086 0.500000 Mn\n0.319779 0.677145 0.748723 Cu\n0.819779 0.322855 0.751277 Cu\n0.319779 0.677145 0.251277 Cu\n0.819779 0.322855 0.248723 Cu\n0.330892 0.174819 0.500000 Si\n0.830892 0.825181 0.000000 Si\n0.982302 0.185371 0.500000 S\n0.482302 0.814628 0.000000 S\n0.449694 0.335276 0.266230 S\n0.949693 0.664724 0.233770 S\n0.943223 0.143657 0.000000 S\n0.443223 0.856343 0.500000 S\n0.449694 0.335276 0.733770 S\n0.949693 0.664724 0.766230 S\n",
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],
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},
{
"id": "jvasp-105448",
"created_at": "2022-09-04T14:36:55.230961Z",
"updated_at": "2022-09-04T14:36:55.230980Z",
"structure_string": "Mn2 Cu1 Sb2 Pd1\n1.0\n4.172488 0.007779 6.317794\n1.903741 3.712881 6.317794\n0.012704 0.007779 7.571262\nMn Cu Sb Pd\n2 1 2 1\ndirect\n0.750157 0.750158 0.750158 Mn\n0.248860 0.248860 0.248860 Mn\n0.125249 0.125249 0.125249 Cu\n0.002799 0.002799 0.002799 Sb\n0.498346 0.498347 0.498346 Sb\n0.624587 0.624588 0.624587 Pd\n",
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"formula_full": "Mn2 Cu1 Sb2 Pd1",
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},
{
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"created_at": "2022-09-04T14:38:47.116200Z",
"updated_at": "2022-09-04T14:38:47.116220Z",
"structure_string": "Mn1 Cu2 Sb1 O4\n1.0\n3.291403 -0.000000 0.000000\n-1.645701 2.850439 0.000000\n-0.000000 -0.000000 11.735024\nMn Cu Sb O\n1 2 1 4\ndirect\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.268302 Cu\n0.666666 0.333333 0.731698 Cu\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.423292 O\n0.666666 0.333333 0.576707 O\n0.666666 0.333333 0.888765 O\n0.333333 0.666667 0.111235 O\n",
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},
{
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"structure_string": "Mn1 Cu1 Ni1 Sn1\n1.0\n3.749116 -0.000000 2.164553\n1.249705 3.534700 2.164553\n-0.000000 -0.000000 4.329105\nMn Cu Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750002 0.750000 0.749999 Cu\n0.250001 0.250000 0.250000 Ni\n0.500001 0.500000 0.499999 Sn\n",
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},
{
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"created_at": "2022-09-04T14:36:32.794495Z",
"updated_at": "2022-09-04T14:36:32.794529Z",
"structure_string": "Mn2 Cu1 Ni1 Sb2\n1.0\n4.069143 0.003950 6.136374\n1.852639 3.622937 6.136374\n0.006450 0.003950 7.362947\nMn Cu Ni Sb\n2 1 1 2\ndirect\n0.252826 0.252826 0.252826 Mn\n0.747412 0.747413 0.747412 Mn\n0.875441 0.875442 0.875441 Cu\n0.374438 0.374439 0.374438 Ni\n0.002311 0.002311 0.002311 Sb\n0.497570 0.497571 0.497570 Sb\n",
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]
}