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{
"id": "mp-25837",
"created_at": "2022-09-04T14:48:05.993428Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n8.702882 0.000000 0.000000\n0.000000 8.428616 0.000000\n0.000000 0.471549 12.203384\nLi Cr P O\n12 8 12 48\ndirect\n0.809071 0.713460 0.948307 Li\n0.190929 0.286540 0.051693 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.895201 0.000000 0.250000 Li\n0.599019 0.500000 0.250000 Li\n0.104799 0.000000 0.750000 Li\n0.190929 0.713460 0.448307 Li\n0.500000 0.500000 0.500000 Li\n0.400981 0.500000 0.750000 Li\n0.809071 0.286540 0.551693 Li\n0.000000 0.000000 0.500000 Li\n0.999232 0.718549 0.141938 Cr\n0.999232 0.281451 0.358062 Cr\n0.497443 0.217632 0.143774 Cr\n0.497443 0.782368 0.356226 Cr\n0.502557 0.217632 0.643774 Cr\n0.502557 0.782368 0.856226 Cr\n0.000768 0.718549 0.641938 Cr\n0.000768 0.281451 0.858062 Cr\n0.360228 0.154066 0.893035 P\n0.797585 0.000000 0.750000 P\n0.853110 0.649977 0.397301 P\n0.146890 0.350023 0.602699 P\n0.639772 0.845934 0.106965 P\n0.639772 0.154066 0.393035 P\n0.853110 0.350023 0.102699 P\n0.287452 0.500000 0.250000 P\n0.712548 0.500000 0.750000 P\n0.146890 0.649977 0.897301 P\n0.360228 0.845934 0.606965 P\n0.202415 0.000000 0.250000 P\n0.411814 0.252582 0.992071 O\n0.190469 0.378083 0.313866 O\n0.675929 0.345703 0.087084 O\n0.190469 0.621917 0.186134 O\n0.397038 0.429451 0.161812 O\n0.091123 0.067903 0.337819 O\n0.581548 0.014833 0.108932 O\n0.295537 0.128514 0.187518 O\n0.704463 0.871486 0.812482 O\n0.418452 0.985167 0.891068 O\n0.908877 0.932097 0.662181 O\n0.602962 0.570549 0.838188 O\n0.809531 0.378083 0.813866 O\n0.324071 0.654297 0.912916 O\n0.809531 0.621917 0.686134 O\n0.057198 0.747411 0.983306 O\n0.908877 0.067903 0.837819 O\n0.942802 0.252589 0.016694 O\n0.942802 0.747411 0.483306 O\n0.408359 0.746997 0.710497 O\n0.108434 0.471496 0.906916 O\n0.095680 0.731211 0.787885 O\n0.602962 0.429451 0.661812 O\n0.581548 0.985167 0.391068 O\n0.408359 0.253003 0.789503 O\n0.180285 0.858469 0.593847 O\n0.704463 0.128514 0.687518 O\n0.904320 0.731211 0.287885 O\n0.891566 0.471496 0.406916 O\n0.411814 0.747418 0.507929 O\n0.675929 0.654297 0.412916 O\n0.180285 0.141531 0.906153 O\n0.819715 0.858469 0.093847 O\n0.324071 0.345703 0.587084 O\n0.588186 0.252582 0.492071 O\n0.108434 0.528504 0.593084 O\n0.095680 0.268789 0.712115 O\n0.295537 0.871486 0.312482 O\n0.819715 0.141531 0.406153 O\n0.591641 0.746997 0.210497 O\n0.091123 0.932097 0.162181 O\n0.397038 0.570549 0.338188 O\n0.904320 0.268789 0.212115 O\n0.891566 0.528504 0.093084 O\n0.591641 0.253003 0.289503 O\n0.057198 0.252589 0.516694 O\n0.588186 0.747418 0.007929 O\n0.418452 0.014833 0.608932 O\n",
"nsites": 80,
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],
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"density_atomic": 0.08936970952936374,
"volume": 895.1578831496014,
"volume_molar": 6.738458468438164,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
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"updated_at": "2021-11-28T01:38:23.545000Z",
"spacegroup": 13
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{
"id": "mp-1237084",
"created_at": "2022-09-04T14:48:05.994028Z",
"structure_string": "Yb4 Sb4 O16\n1.0\n5.295883 0.000000 0.000000\n0.000000 7.581745 0.000000\n0.000000 1.149757 7.819039\nYb Sb O\n4 4 16\ndirect\n0.715710 0.606158 0.647718 Yb\n0.284290 0.393842 0.352282 Yb\n0.784290 0.106158 0.647718 Yb\n0.215710 0.893842 0.352282 Yb\n0.773541 0.200852 0.156391 Sb\n0.226459 0.799148 0.843609 Sb\n0.273541 0.299148 0.843609 Sb\n0.726459 0.700852 0.156391 Sb\n0.892443 0.695639 0.929043 O\n0.107557 0.304361 0.070957 O\n0.376377 0.557229 0.838634 O\n0.623623 0.442771 0.161366 O\n0.123623 0.057229 0.838634 O\n0.876377 0.942771 0.161366 O\n0.607557 0.195639 0.929043 O\n0.392443 0.804361 0.070957 O\n0.955061 0.177219 0.381955 O\n0.044939 0.822781 0.618045 O\n0.455061 0.322781 0.618045 O\n0.544939 0.677219 0.381955 O\n0.505727 0.873380 0.679708 O\n0.494273 0.126620 0.320292 O\n0.994273 0.373380 0.679708 O\n0.005727 0.626620 0.320292 O\n",
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"formula_full": "Yb4 Sb4 O16",
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"spacegroup": 14
},
{
"id": "mp-865022",
"created_at": "2022-09-04T14:48:05.998817Z",
"structure_string": "Mn2 Ir6\n1.0\n2.725935 -4.721458 0.000000\n2.725935 4.721458 0.000000\n0.000000 0.000000 4.332908\nMn Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.168892 0.337785 0.250000 Ir\n0.662215 0.831108 0.250000 Ir\n0.168892 0.831108 0.250000 Ir\n0.831108 0.662215 0.750000 Ir\n0.337785 0.168892 0.750000 Ir\n0.831108 0.168892 0.750000 Ir\n",
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"formula_full": "Mn2 Ir6",
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"updated_at": "2021-11-28T01:38:26.645000Z",
"spacegroup": 194
},
{
"id": "mp-1226848",
"created_at": "2022-09-04T14:48:05.999761Z",
"structure_string": "Ce4 Cu3 S4 O4\n1.0\n-2.742599 2.742599 8.295619\n2.742599 -2.742599 8.295619\n2.742599 2.742599 -8.295619\nCe Cu S O\n4 3 4 4\ndirect\n0.421985 0.421985 0.498919 Ce\n0.923066 0.923066 0.501081 Ce\n0.578015 0.076934 0.000000 Ce\n0.076934 0.578015 0.000000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.667001 0.667001 0.501225 S\n0.165776 0.165776 0.498775 S\n0.332999 0.834224 0.000000 S\n0.834224 0.332999 0.000000 S\n0.250378 0.250378 0.000000 O\n0.749622 0.749622 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"elements": [
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"S",
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],
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"volume": 249.59358303670157,
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"formula_full": "Ce4 Cu3 S4 O4",
"formula_reduced": "Ce4Cu3(SO)4",
"formula_anonymous": "A3B4C4D4",
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},
{
"id": "mp-755070",
"created_at": "2022-09-04T14:48:06.000191Z",
"structure_string": "Ce2 Sm2 O4\n1.0\n0.000431 4.973515 0.000397\n2.492331 -2.486145 4.977084\n4.983852 0.000431 0.000620\nCe Sm O\n2 2 4\ndirect\n0.246277 0.498539 0.249792 Ce\n0.496583 0.997843 0.502777 Ce\n0.996988 0.997720 0.002677 Sm\n0.748313 0.498293 0.749895 Sm\n0.745292 0.498873 0.250346 O\n0.245077 0.491686 0.748723 O\n0.498542 0.000480 0.003303 O\n0.995799 0.997313 0.502128 O\n",
"nsites": 8,
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],
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"density": 8.681226305165515,
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"volume": 123.36552108436534,
"volume_molar": 9.286556661259949,
"formula_full": "Ce2 Sm2 O4",
"formula_reduced": "CeSmO2",
"formula_anonymous": "ABC2",
"energy": -66.4232749,
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{
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"structure_string": "Pu2 Pd2\n1.0\n-2.107786 2.453574 3.390612\n2.107786 -2.453574 3.390612\n2.107786 2.453574 -3.390612\nPu Pd\n2 2\ndirect\n0.093870 0.343870 0.750000 Pu\n0.906130 0.656130 0.250000 Pu\n0.636771 0.886771 0.750000 Pd\n0.363229 0.113229 0.250000 Pd\n",
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"formula_full": "Pu2 Pd2",
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{
"id": "mp-556216",
"created_at": "2022-09-04T14:48:06.004232Z",
"structure_string": "H8 I8 O24\n1.0\n5.689863 0.000000 0.000000\n0.000000 6.281024 0.000000\n0.000000 0.000000 15.264686\nH I O\n8 8 24\ndirect\n0.141211 0.345066 0.001703 H\n0.858789 0.654934 0.998297 H\n0.358789 0.845066 0.001703 H\n0.858789 0.845066 0.498297 H\n0.141211 0.154934 0.501703 H\n0.641211 0.154934 0.998297 H\n0.358789 0.654934 0.501703 H\n0.641211 0.345066 0.498297 H\n0.004911 0.158909 0.655611 I\n0.495089 0.841091 0.155611 I\n0.504911 0.341091 0.344389 I\n0.995089 0.841091 0.344389 I\n0.004911 0.341091 0.155611 I\n0.995089 0.658909 0.844389 I\n0.504911 0.158909 0.844389 I\n0.495089 0.658909 0.655611 I\n0.746830 0.485258 0.290546 O\n0.246830 0.485258 0.209454 O\n0.163916 0.244588 0.052683 O\n0.846054 0.943216 0.602903 O\n0.753170 0.985258 0.290546 O\n0.346054 0.943216 0.897097 O\n0.836084 0.744588 0.447317 O\n0.153946 0.056784 0.397097 O\n0.153946 0.443216 0.897097 O\n0.253170 0.514742 0.709454 O\n0.653946 0.443216 0.602903 O\n0.336084 0.755412 0.552683 O\n0.746830 0.014742 0.790546 O\n0.836084 0.755412 0.947317 O\n0.163916 0.255412 0.552683 O\n0.246830 0.014742 0.709454 O\n0.336084 0.744588 0.052683 O\n0.753170 0.514742 0.790546 O\n0.346054 0.556784 0.397097 O\n0.663916 0.244588 0.447317 O\n0.846054 0.556784 0.102903 O\n0.653946 0.056784 0.102903 O\n0.663916 0.255412 0.947317 O\n0.253170 0.985258 0.209454 O\n",
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"volume": 545.531883117361,
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"formula_full": "H8 I8 O24",
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{
"id": "mp-1096072",
"created_at": "2022-09-04T14:48:06.004251Z",
"structure_string": "Al1 Fe1 Ir2\n1.0\n-4.588671 5.066035 7.165452\n4.588671 -5.066035 7.165452\n4.588671 5.066035 -7.165452\nAl Fe Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.253667 0.253667 Ir\n0.000000 0.746333 0.746333 Ir\n",
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"volume": 666.2829331457842,
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"formula_full": "Al1 Fe1 Ir2",
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{
"id": "mp-818418",
"created_at": "2022-09-04T14:48:06.004756Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O31\n1.0\n5.227301 -8.007486 0.000000\n5.227301 8.007486 0.000000\n-7.039036 0.000000 6.472749\nNa Al Fe Si B O\n1 6 3 6 3 31\ndirect\n0.219552 0.219552 0.219552 Na\n0.904864 0.566391 0.348932 Al\n0.348932 0.904864 0.566391 Al\n0.566391 0.348932 0.904864 Al\n0.348932 0.566391 0.904864 Al\n0.904864 0.348932 0.566391 Al\n0.566391 0.904864 0.348932 Al\n0.760235 0.565987 0.565987 Fe\n0.565987 0.760235 0.565987 Fe\n0.565987 0.565987 0.760235 Fe\n0.193291 0.000361 0.809744 Si\n0.809744 0.193291 0.000361 Si\n0.000361 0.809744 0.193291 Si\n0.809744 0.000361 0.193291 Si\n0.193291 0.809744 0.000361 Si\n0.000361 0.193291 0.809744 Si\n0.565379 0.565379 0.231443 B\n0.231443 0.565379 0.565379 B\n0.565379 0.231443 0.565379 B\n0.756130 0.756130 0.756130 O\n0.544288 0.544288 0.359070 O\n0.359070 0.544288 0.544288 O\n0.544288 0.359070 0.544288 O\n0.790569 0.398750 0.398750 O\n0.398750 0.790569 0.398750 O\n0.398750 0.398750 0.790569 O\n0.169787 0.169787 0.889884 O\n0.889884 0.169788 0.169788 O\n0.169787 0.889884 0.169787 O\n0.266760 0.991134 0.991134 O\n0.991134 0.266760 0.991134 O\n0.991134 0.991134 0.266760 O\n0.972679 0.774109 0.588642 O\n0.588642 0.972679 0.774109 O\n0.774109 0.588642 0.972679 O\n0.588642 0.774109 0.972679 O\n0.972679 0.588642 0.774109 O\n0.774109 0.972679 0.588642 O\n0.364091 0.079253 0.791174 O\n0.791174 0.364091 0.079253 O\n0.079253 0.791174 0.364091 O\n0.791174 0.079253 0.364091 O\n0.364091 0.791174 0.079253 O\n0.079253 0.364091 0.791174 O\n0.652734 0.503367 0.171158 O\n0.171158 0.652734 0.503367 O\n0.503367 0.171158 0.652734 O\n0.171158 0.503367 0.652734 O\n0.652734 0.171158 0.503367 O\n0.503367 0.652734 0.171158 O\n",
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"formula_full": "Na1 Al6 Fe3 Si6 B3 O31",
"formula_reduced": "NaAl6Fe3Si6B3O31",
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{
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"elements": [
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{
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{
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"structure_string": "Li4 Mn3 Cr2 Cu3 O16\n1.0\n5.872750 0.041265 0.069598\n-2.900800 5.028025 -0.001138\n0.111731 0.062726 9.436536\nLi Mn Cr Cu O\n4 3 2 3 16\ndirect\n0.334828 0.667713 0.895485 Li\n0.002298 0.001083 0.998368 Li\n0.005583 0.002635 0.490243 Li\n0.672829 0.336218 0.396703 Li\n0.655028 0.827498 0.214411 Mn\n0.831814 0.662779 0.715181 Mn\n0.831893 0.169441 0.715090 Mn\n0.335174 0.667523 0.489773 Cr\n0.662727 0.331398 0.989977 Cr\n0.168045 0.828569 0.213308 Cu\n0.168219 0.339245 0.213374 Cu\n0.338111 0.169225 0.714665 Cu\n0.152555 0.831391 0.597398 O\n0.043138 0.521259 0.345391 O\n0.336119 0.667634 0.111098 O\n0.993982 0.997115 0.300624 O\n0.990064 0.995218 0.810546 O\n0.152514 0.321152 0.597303 O\n0.495092 0.966101 0.344402 O\n0.494975 0.528673 0.344165 O\n0.320010 0.160068 0.090939 O\n0.678722 0.839490 0.604673 O\n0.528873 0.489607 0.841107 O\n0.528969 0.039672 0.841073 O\n0.679959 0.340220 0.609235 O\n0.816554 0.667305 0.093795 O\n0.965395 0.482804 0.835493 O\n0.816525 0.149264 0.094019 O\n",
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}