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{
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{
"id": "mp-11280",
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{
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"structure_string": "Ru2 Au2 N10 Cl12 O1\n1.0\n0.000000 -8.189811 0.000000\n-6.175665 -4.094905 2.256162\n-1.387754 0.000000 -13.133798\nRu Au N Cl O\n2 2 10 12 1\ndirect\n0.726105 0.551154 0.784433 Ru\n0.277260 0.448846 0.215567 Ru\n0.000187 0.000000 0.000000 Au\n0.510525 0.000000 0.500000 Au\n0.674389 0.670194 0.915719 N\n0.344583 0.329806 0.084281 N\n0.709839 0.256815 0.769654 N\n0.026553 0.251030 0.760375 N\n0.277583 0.748970 0.239625 N\n0.966653 0.743185 0.230346 N\n0.496515 0.652394 0.734521 N\n0.823137 0.671383 0.725283 N\n0.494521 0.328617 0.274717 N\n0.148909 0.347606 0.265479 N\n0.057261 0.874703 0.241884 Cl\n0.931965 0.125297 0.758116 Cl\n0.283031 0.000000 0.000000 Cl\n0.716323 0.000000 0.000000 Cl\n0.500837 0.013246 0.326282 Cl\n0.514083 0.986754 0.673718 Cl\n0.822184 0.356398 0.075954 Cl\n0.178582 0.643602 0.924046 Cl\n0.687130 0.636267 0.446332 Cl\n0.323397 0.363733 0.553668 Cl\n0.883477 0.229557 0.503514 Cl\n0.113034 0.770443 0.496486 Cl\n0.890936 0.000000 0.500000 O\n",
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"formula_full": "Ru2 Au2 N10 Cl12 O1",
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"spacegroup": 5
},
{
"id": "mp-33392",
"created_at": "2022-09-04T14:44:04.248940Z",
"structure_string": "Sr2 Ce4 S8\n1.0\n-4.344958 4.344958 4.349044\n4.344958 -4.344958 4.349044\n4.344958 4.344958 -4.349044\nSr Ce S\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.375000 0.999160 0.124160 Ce\n0.749160 0.625000 0.624160 Ce\n0.875000 0.250840 0.875840 Ce\n0.000840 0.125000 0.375840 Ce\n0.114428 0.517971 0.748773 S\n0.115655 0.019198 0.751227 S\n0.634345 0.885572 0.403543 S\n0.267971 0.364428 0.248773 S\n0.482029 0.230802 0.596457 S\n0.635572 0.884345 0.903543 S\n0.769198 0.365655 0.251227 S\n0.980802 0.732029 0.096457 S\n",
"nsites": 14,
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"elements": [
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"density": 5.01688177370156,
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"volume": 328.4164923827704,
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"formula_full": "Sr2 Ce4 S8",
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"spacegroup": 122
},
{
"id": "mp-1221707",
"created_at": "2022-09-04T14:44:03.146328Z",
"structure_string": "Mn9 Al4 V3\n1.0\n13.465292 -2.054445 0.000000\n13.465292 2.054445 0.000000\n13.151839 0.000000 3.544570\nMn Al V\n9 4 3\ndirect\n0.562470 0.562470 0.562470 Mn\n0.812451 0.812451 0.812451 Mn\n0.062250 0.062250 0.062250 Mn\n0.312712 0.312712 0.312712 Mn\n0.187549 0.187549 0.187549 Mn\n0.437530 0.437530 0.437530 Mn\n0.687288 0.687288 0.687288 Mn\n0.937750 0.937750 0.937750 Mn\n0.000000 0.000000 0.000000 Mn\n0.875043 0.875043 0.875043 Al\n0.124957 0.124957 0.124957 Al\n0.374489 0.374489 0.374489 Al\n0.625511 0.625511 0.625511 Al\n0.250368 0.250368 0.250368 V\n0.500000 0.500000 0.500000 V\n0.749632 0.749632 0.749632 V\n",
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"elements": [
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"volume": 196.11185514107686,
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"formula_full": "Mn9 Al4 V3",
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"energy": -128.1333908,
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"spacegroup": 166
},
{
"id": "mp-20903",
"created_at": "2022-09-04T14:43:55.199040Z",
"structure_string": "Pr1 In3\n1.0\n4.749593 0.000000 0.000000\n0.000000 4.749593 0.000000\n0.000000 0.000000 4.749593\nPr In\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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"elements": [
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"density": 7.522208521694082,
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"spacegroup": 221
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{
"id": "mp-759090",
"created_at": "2022-09-04T14:43:53.367241Z",
"structure_string": "Na4 Cr8 O16\n1.0\n2.973501 0.000000 0.000000\n0.000000 9.064934 0.000000\n0.000000 0.000000 10.618012\nNa Cr O\n4 8 16\ndirect\n0.250000 0.743166 0.152788 Na\n0.750000 0.756834 0.652788 Na\n0.250000 0.243166 0.347212 Na\n0.750000 0.256834 0.847212 Na\n0.250000 0.564118 0.387303 Cr\n0.250000 0.580577 0.895074 Cr\n0.750000 0.919423 0.395074 Cr\n0.750000 0.935882 0.887303 Cr\n0.250000 0.064118 0.112697 Cr\n0.250000 0.080577 0.604926 Cr\n0.750000 0.419423 0.104926 Cr\n0.750000 0.435882 0.612697 Cr\n0.750000 0.521256 0.784523 O\n0.250000 0.575526 0.572472 O\n0.750000 0.612751 0.017648 O\n0.750000 0.705916 0.351262 O\n0.250000 0.794084 0.851262 O\n0.250000 0.887249 0.517648 O\n0.750000 0.924474 0.072472 O\n0.250000 0.978744 0.284523 O\n0.750000 0.021256 0.715477 O\n0.250000 0.075526 0.927528 O\n0.750000 0.112751 0.482352 O\n0.750000 0.205916 0.148738 O\n0.250000 0.294084 0.648738 O\n0.250000 0.387249 0.982352 O\n0.750000 0.424474 0.427528 O\n0.250000 0.478744 0.215477 O\n",
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"elements": [
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"density": 4.4322071619805765,
"density_atomic": 0.09783225955396702,
"volume": 286.20416340843497,
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"formula_full": "Na4 Cr8 O16",
"formula_reduced": "NaCr2O4",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1203032",
"created_at": "2022-09-04T14:44:03.221311Z",
"structure_string": "Mn7 As6 O24\n1.0\n6.223887 0.027836 -2.106981\n-2.374802 7.808835 -2.199820\n0.141323 -0.188431 9.950801\nMn As O\n7 6 24\ndirect\n0.000000 0.500000 0.000000 Mn\n0.614796 0.044233 0.883684 Mn\n0.385204 0.955767 0.116316 Mn\n0.276715 0.316418 0.284270 Mn\n0.723285 0.683582 0.715730 Mn\n0.056417 0.219549 0.523409 Mn\n0.943583 0.780451 0.476591 Mn\n0.774806 0.369727 0.227277 As\n0.225194 0.630273 0.772723 As\n0.912778 0.921078 0.172495 As\n0.087222 0.078922 0.827505 As\n0.609325 0.266304 0.630303 As\n0.390675 0.733696 0.369697 As\n0.679197 0.976759 0.082146 O\n0.320803 0.023241 0.917854 O\n0.893263 0.716696 0.083751 O\n0.106737 0.283304 0.916249 O\n0.000275 0.320371 0.337373 O\n0.999725 0.679629 0.662627 O\n0.362327 0.276872 0.502291 O\n0.637673 0.723128 0.497709 O\n0.858797 0.945695 0.836747 O\n0.141203 0.054305 0.163253 O\n0.773012 0.314107 0.046576 O\n0.226988 0.685893 0.953424 O\n0.539427 0.119864 0.705383 O\n0.460573 0.880136 0.294617 O\n0.950572 0.975909 0.361784 O\n0.049428 0.024091 0.638216 O\n0.468436 0.744406 0.770164 O\n0.531564 0.255594 0.229836 O\n0.742214 0.469591 0.771828 O\n0.257786 0.530409 0.228172 O\n0.757975 0.218290 0.518393 O\n0.242025 0.781710 0.481606 O\n0.198573 0.415889 0.707466 O\n0.801427 0.584111 0.292534 O\n",
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"volume": 483.073536082896,
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"formula_full": "Mn7 As6 O24",
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"energy": -279.46344987,
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{
"id": "mp-1193048",
"created_at": "2022-09-04T14:43:53.341237Z",
"structure_string": "Ce6 Ti2 Al2 S14\n1.0\n5.037848 -8.725809 0.000000\n5.037848 8.725809 0.000000\n0.000000 0.000000 6.111292\nCe Ti Al S\n6 2 2 14\ndirect\n0.770186 0.138388 0.737117 Ce\n0.368203 0.229814 0.737117 Ce\n0.861612 0.631797 0.737117 Ce\n0.229814 0.861612 0.237117 Ce\n0.631797 0.770186 0.237117 Ce\n0.138388 0.368203 0.237117 Ce\n0.000000 0.000000 0.543311 Ti\n0.000000 0.000000 0.043311 Ti\n0.666667 0.333333 0.162158 Al\n0.333333 0.666667 0.662158 Al\n0.859037 0.087838 0.295237 S\n0.228800 0.140963 0.295237 S\n0.912162 0.771200 0.295237 S\n0.140963 0.912162 0.795237 S\n0.771200 0.859037 0.795237 S\n0.087838 0.228800 0.795237 S\n0.902784 0.418853 0.011717 S\n0.516069 0.097216 0.011717 S\n0.581147 0.483931 0.011717 S\n0.097216 0.581147 0.511717 S\n0.483931 0.902784 0.511717 S\n0.418853 0.516069 0.511717 S\n0.666667 0.333333 0.528544 S\n0.333333 0.666667 0.028544 S\n",
"nsites": 24,
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"elements": [
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"density": 4.448233313619228,
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"volume": 537.2962297302698,
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"formula_full": "Ce6 Ti2 Al2 S14",
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{
"id": "mp-1076970",
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"structure_string": "La2 Sc2 Sb2\n1.0\n-2.272322 2.272322 8.403263\n2.272322 -2.272322 8.403263\n2.272322 2.272322 -8.403263\nLa Sc Sb\n2 2 2\ndirect\n0.825286 0.825286 0.000000 La\n0.174714 0.174714 0.000000 La\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.623792 0.623792 0.000000 Sb\n0.376208 0.376208 0.000000 Sb\n",
"nsites": 6,
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{
"id": "mp-1022104",
"created_at": "2022-09-04T14:44:03.158743Z",
"structure_string": "Rb2 Mg12 Cu2\n1.0\n5.262948 0.000000 0.000000\n0.000000 6.525798 0.000000\n0.000000 0.000000 11.740533\nRb Mg Cu\n2 12 2\ndirect\n0.500000 0.500000 0.167415 Rb\n0.500000 0.000000 0.667415 Rb\n0.500000 0.254600 0.417844 Mg\n0.500000 0.745400 0.417844 Mg\n0.000000 0.774527 0.081667 Mg\n0.000000 0.225473 0.081667 Mg\n0.000000 0.000000 0.326457 Mg\n0.000000 0.500000 0.346155 Mg\n0.500000 0.754600 0.917844 Mg\n0.500000 0.245400 0.917844 Mg\n0.000000 0.274527 0.581667 Mg\n0.000000 0.725473 0.581667 Mg\n0.000000 0.500000 0.826457 Mg\n0.000000 0.000000 0.846155 Mg\n0.500000 0.000000 0.160944 Cu\n0.500000 0.500000 0.660944 Cu\n",
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{
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"elements": [
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{
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}
]
}