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{
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"results": [
{
"id": "mp-1193199",
"created_at": "2022-09-04T14:41:05.475544Z",
"structure_string": "Hf18 Re8 P2\n1.0\n4.266592 -7.389954 0.000000\n4.266592 7.389954 0.000000\n0.000000 0.000000 8.650546\nHf Re P\n18 8 2\ndirect\n0.196970 0.803030 0.451633 Hf\n0.196970 0.393939 0.451633 Hf\n0.606061 0.803030 0.451633 Hf\n0.803030 0.196970 0.548367 Hf\n0.803030 0.606061 0.548367 Hf\n0.393939 0.196970 0.548367 Hf\n0.803030 0.196970 0.951633 Hf\n0.803030 0.606061 0.951633 Hf\n0.393939 0.196970 0.951633 Hf\n0.196970 0.803030 0.048367 Hf\n0.196970 0.393939 0.048367 Hf\n0.606061 0.803030 0.048367 Hf\n0.539407 0.460593 0.250000 Hf\n0.539407 0.078814 0.250000 Hf\n0.921186 0.460593 0.250000 Hf\n0.460593 0.539407 0.750000 Hf\n0.460593 0.921186 0.750000 Hf\n0.078814 0.539407 0.750000 Hf\n0.890986 0.109014 0.250000 Re\n0.890986 0.781971 0.250000 Re\n0.218029 0.109014 0.250000 Re\n0.109014 0.890986 0.750000 Re\n0.109014 0.218029 0.750000 Re\n0.781971 0.890986 0.750000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
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"formula_full": "Hf18 Re8 P2",
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{
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"structure_string": "Rb6 Ti2\n1.0\n4.408980 -7.636578 0.000000\n4.408980 7.636578 0.000000\n0.000000 0.000000 7.139872\nRb Ti\n6 2\ndirect\n0.176097 0.352195 0.250000 Rb\n0.647805 0.823903 0.250000 Rb\n0.176097 0.823903 0.250000 Rb\n0.823903 0.647805 0.750000 Rb\n0.352195 0.176097 0.750000 Rb\n0.823903 0.176097 0.750000 Rb\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n",
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"formula_full": "Rb6 Ti2",
"formula_reduced": "Rb3Ti",
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"updated_at": "2021-11-28T01:35:13.194000Z",
"spacegroup": 194
},
{
"id": "mp-20608",
"created_at": "2022-09-04T14:41:05.797228Z",
"structure_string": "Tb4 In2\n1.0\n2.712292 -4.697828 0.000000\n2.712292 4.697828 0.000000\n0.000000 0.000000 6.761503\nTb In\n4 2\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n",
"nsites": 6,
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"density_atomic": 0.03482125780988206,
"volume": 172.30853729520467,
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"formula_full": "Tb4 In2",
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"updated_at": "2021-11-28T01:35:13.706000Z",
"spacegroup": 194
},
{
"id": "mp-1405134",
"created_at": "2022-09-04T14:41:05.819558Z",
"structure_string": "Ti2 Al2 O6\n1.0\n1.590167 -2.754249 0.000000\n1.590167 2.754249 0.000000\n0.000000 0.000000 12.059897\nTi Al O\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.424447 O\n0.666667 0.333333 0.924447 O\n0.666667 0.333333 0.575553 O\n0.333333 0.666667 0.075553 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 105.63784455287283,
"volume_molar": 6.361659694803995,
"formula_full": "Ti2 Al2 O6",
"formula_reduced": "TiAlO3",
"formula_anonymous": "ABC3",
"energy": -84.04063179000002,
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"updated_at": "2021-11-28T01:34:58.781000Z",
"spacegroup": 194
},
{
"id": "mp-1191035",
"created_at": "2022-09-04T14:41:05.782466Z",
"structure_string": "Ce8 Si12 Rh4\n1.0\n4.111876 -7.121977 0.000000\n4.111876 7.121977 0.000000\n0.000000 0.000000 8.184045\nCe Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.504428 0.495572 0.250000 Ce\n0.504428 0.008856 0.250000 Ce\n0.991144 0.495572 0.250000 Ce\n0.495572 0.504428 0.750000 Ce\n0.495572 0.991144 0.750000 Ce\n0.008856 0.504428 0.750000 Ce\n0.165513 0.834487 0.500792 Si\n0.165513 0.331027 0.500792 Si\n0.668973 0.834487 0.500792 Si\n0.834487 0.165513 0.499208 Si\n0.834487 0.668973 0.499208 Si\n0.331027 0.165513 0.499208 Si\n0.834487 0.165513 0.000792 Si\n0.834487 0.668973 0.000792 Si\n0.331027 0.165513 0.000792 Si\n0.165513 0.834487 0.999208 Si\n0.165513 0.331027 0.999208 Si\n0.668973 0.834487 0.999208 Si\n0.333333 0.666667 0.474817 Rh\n0.666667 0.333333 0.525183 Rh\n0.666667 0.333333 0.974817 Rh\n0.333333 0.666667 0.025183 Rh\n",
"nsites": 24,
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"elements": [
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"density": 6.476697915453545,
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"volume": 479.3343809613764,
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"formula_full": "Ce8 Si12 Rh4",
"formula_reduced": "Ce2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -162.48722566,
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"updated_at": "2021-11-28T01:35:22.902000Z",
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},
{
"id": "mp-997158",
"created_at": "2022-09-04T14:41:05.730612Z",
"structure_string": "Co2 Au2 O4\n1.0\n1.461541 -2.531463 0.000000\n1.461541 2.531463 0.000000\n0.000000 0.000000 12.310674\nCo Au O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666667 0.333333 0.750000 Au\n0.333333 0.666667 0.250000 Au\n0.333333 0.666667 0.422300 O\n0.333333 0.666667 0.077700 O\n0.666667 0.333333 0.577700 O\n0.666667 0.333333 0.922300 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 10.496008608520741,
"density_atomic": 0.08782043286680252,
"volume": 91.09497344579958,
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"formula_full": "Co2 Au2 O4",
"formula_reduced": "CoAuO2",
"formula_anonymous": "ABC2",
"energy": -48.23479521,
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"spacegroup": 194
},
{
"id": "mp-581595",
"created_at": "2022-09-04T14:41:05.966086Z",
"structure_string": "Pu26 Zn116\n1.0\n14.470729 0.000000 0.000000\n-7.235365 12.532020 0.000000\n0.000000 0.000000 13.964823\nPu Zn\n26 116\ndirect\n0.409540 0.204770 0.552779 Pu\n0.458429 0.541571 0.750000 Pu\n0.874609 0.749219 0.250000 Pu\n0.083143 0.541571 0.750000 Pu\n0.795230 0.590460 0.947221 Pu\n0.795230 0.204770 0.552779 Pu\n0.458429 0.916857 0.750000 Pu\n0.795230 0.204770 0.947221 Pu\n0.795230 0.590460 0.552779 Pu\n0.916857 0.458429 0.250000 Pu\n0.125391 0.874609 0.750000 Pu\n0.874609 0.125391 0.250000 Pu\n0.590460 0.795230 0.052779 Pu\n0.204770 0.409540 0.052779 Pu\n0.590460 0.795230 0.447221 Pu\n0.204770 0.795230 0.447221 Pu\n0.000000 0.000000 0.000000 Pu\n0.541571 0.083143 0.250000 Pu\n0.250781 0.125391 0.250000 Pu\n0.749219 0.874609 0.750000 Pu\n0.204770 0.409540 0.447221 Pu\n0.409540 0.204770 0.947221 Pu\n0.125391 0.250781 0.750000 Pu\n0.000000 0.000000 0.500000 Pu\n0.204770 0.795230 0.052779 Pu\n0.541571 0.458429 0.250000 Pu\n0.471469 0.235735 0.158588 Zn\n1.000000 0.200443 0.000000 Zn\n0.634865 0.964330 0.602081 Zn\n0.365135 0.329464 0.397919 Zn\n0.601373 0.398627 0.051214 Zn\n0.634865 0.670536 0.897919 Zn\n0.964330 0.634865 0.102081 Zn\n0.202745 0.601373 0.948786 Zn\n0.095081 0.904919 0.344325 Zn\n0.564131 0.128262 0.643623 Zn\n0.809838 0.904919 0.344325 Zn\n0.730761 0.269239 0.750000 Zn\n0.435869 0.871738 0.356377 Zn\n0.329464 0.365135 0.897919 Zn\n0.035670 0.670536 0.897919 Zn\n0.528531 0.764265 0.841412 Zn\n0.799557 0.799557 0.000000 Zn\n0.365135 0.035670 0.397919 Zn\n0.904919 0.809838 0.655675 Zn\n0.916032 0.635383 0.750000 Zn\n0.200443 0.200443 0.500000 Zn\n0.000000 0.000000 0.750000 Zn\n0.670536 0.035670 0.102081 Zn\n0.601373 0.398627 0.448786 Zn\n0.235735 0.471469 0.841412 Zn\n0.764265 0.528531 0.341412 Zn\n0.764265 0.528531 0.158588 Zn\n0.964330 0.329464 0.102081 Zn\n0.280649 0.916032 0.250000 Zn\n0.471469 0.235735 0.341412 Zn\n0.035670 0.365135 0.602081 Zn\n0.333333 0.666667 0.750000 Zn\n0.904919 0.809838 0.844325 Zn\n0.035670 0.365135 0.897919 Zn\n0.799557 0.000000 0.000000 Zn\n0.670536 0.035670 0.397919 Zn\n0.365135 0.035670 0.102081 Zn\n0.364617 0.083968 0.750000 Zn\n0.916032 0.280649 0.750000 Zn\n0.000000 0.799557 0.000000 Zn\n0.435869 0.564131 0.143623 Zn\n0.128262 0.564131 0.356377 Zn\n0.719351 0.083968 0.750000 Zn\n0.095081 0.190162 0.155675 Zn\n0.035670 0.670536 0.602081 Zn\n0.329464 0.365135 0.602081 Zn\n0.564131 0.128262 0.856377 Zn\n0.634865 0.670536 0.602081 Zn\n0.365135 0.329464 0.102081 Zn\n0.435869 0.564131 0.356377 Zn\n0.500000 0.000000 0.500000 Zn\n0.601373 0.202745 0.051214 Zn\n0.797255 0.398627 0.448786 Zn\n0.730761 0.461523 0.750000 Zn\n0.398627 0.797255 0.948786 Zn\n0.666667 0.333333 0.903818 Zn\n0.670536 0.634865 0.102081 Zn\n0.764265 0.235735 0.158588 Zn\n0.280649 0.364617 0.250000 Zn\n0.398627 0.601373 0.551214 Zn\n0.000000 0.000000 0.250000 Zn\n0.202745 0.601373 0.551214 Zn\n0.764265 0.235735 0.341412 Zn\n0.809838 0.904919 0.155675 Zn\n0.329464 0.964330 0.897919 Zn\n0.871738 0.435869 0.856377 Zn\n0.128262 0.564131 0.143623 Zn\n0.964330 0.329464 0.397919 Zn\n0.635383 0.719351 0.250000 Zn\n0.564131 0.435869 0.856377 Zn\n0.904919 0.095081 0.655675 Zn\n0.799557 0.799557 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.190162 0.095081 0.655675 Zn\n0.200443 0.200443 0.000000 Zn\n0.200443 0.000000 0.500000 Zn\n0.083968 0.364617 0.250000 Zn\n0.670536 0.634865 0.397919 Zn\n0.528531 0.764265 0.658588 Zn\n0.797255 0.398627 0.051214 Zn\n1.000000 0.200443 0.500000 Zn\n0.601373 0.202745 0.448786 Zn\n0.235735 0.764265 0.841412 Zn\n0.666667 0.333333 0.250000 Zn\n0.435869 0.871738 0.143623 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.235735 0.764265 0.658588 Zn\n0.333333 0.666667 0.403818 Zn\n0.200443 0.000000 0.000000 Zn\n0.083968 0.719351 0.250000 Zn\n0.000000 0.799557 0.500000 Zn\n0.634865 0.964330 0.897919 Zn\n0.500000 0.500000 0.500000 Zn\n0.190162 0.095081 0.844325 Zn\n0.538477 0.269239 0.750000 Zn\n0.095081 0.904919 0.155675 Zn\n0.719351 0.635383 0.750000 Zn\n0.564131 0.435869 0.643623 Zn\n0.364617 0.280649 0.750000 Zn\n0.269239 0.730761 0.250000 Zn\n0.964330 0.634865 0.397919 Zn\n0.333333 0.666667 0.096182 Zn\n0.269239 0.538477 0.250000 Zn\n0.799557 0.000000 0.500000 Zn\n0.635383 0.916032 0.250000 Zn\n0.500000 0.000000 0.000000 Zn\n0.871738 0.435869 0.643623 Zn\n0.329464 0.964330 0.602081 Zn\n0.095081 0.190162 0.344325 Zn\n0.398627 0.601373 0.948786 Zn\n0.904919 0.095081 0.844325 Zn\n0.235735 0.471469 0.658588 Zn\n0.666667 0.333333 0.596182 Zn\n0.398627 0.797255 0.551214 Zn\n0.461523 0.730761 0.250000 Zn\n",
"nsites": 142,
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"elements": [
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"volume": 2532.485253611282,
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"formula_full": "Pu26 Zn116",
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"energy": -540.28431979,
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"spacegroup": 194
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{
"id": "mp-1185352",
"created_at": "2022-09-04T14:41:06.054532Z",
"structure_string": "Li2 Ga6\n1.0\n2.860770 -4.954998 0.000000\n2.860770 4.954998 0.000000\n0.000000 0.000000 4.869989\nLi Ga\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.834172 0.165828 0.750000 Ga\n0.331655 0.165828 0.750000 Ga\n0.834172 0.668345 0.750000 Ga\n0.165828 0.834172 0.250000 Ga\n0.668345 0.834172 0.250000 Ga\n0.165828 0.331655 0.250000 Ga\n",
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{
"id": "mp-1214094",
"created_at": "2022-09-04T14:41:06.267331Z",
"structure_string": "Ce6 Co16 Si2\n1.0\n2.527530 -4.377810 0.000000\n2.527530 4.377810 0.000000\n0.000000 0.000000 15.402118\nCe Co Si\n6 16 2\ndirect\n0.333333 0.666667 0.548456 Ce\n0.666667 0.333333 0.451544 Ce\n0.666667 0.333333 0.048456 Ce\n0.333333 0.666667 0.951544 Ce\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.167128 0.334257 0.125607 Co\n0.832872 0.665743 0.874393 Co\n0.665743 0.832872 0.125607 Co\n0.832872 0.665743 0.625607 Co\n0.334257 0.167128 0.874393 Co\n0.167128 0.334257 0.374393 Co\n0.167128 0.832872 0.125607 Co\n0.334257 0.167128 0.625607 Co\n0.832872 0.167128 0.874393 Co\n0.665743 0.832872 0.374393 Co\n0.832872 0.167128 0.625607 Co\n0.167128 0.832872 0.374393 Co\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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