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{
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"results": [
{
"id": "mp-776113",
"created_at": "2022-09-04T14:48:16.790544Z",
"structure_string": "Li8 Ti1 Mn7 P12 O48\n1.0\n8.563246 0.000000 0.000000\n0.214062 8.829878 0.000000\n0.023430 0.012955 11.987442\nLi Ti Mn P O\n8 1 7 12 48\ndirect\n0.214699 0.276583 0.819554 Li\n0.216281 0.220730 0.181595 Li\n0.282580 0.780021 0.680758 Li\n0.284212 0.724859 0.317294 Li\n0.715786 0.275825 0.681807 Li\n0.716818 0.221196 0.317855 Li\n0.782875 0.779065 0.819194 Li\n0.784094 0.723593 0.179653 Li\n0.753614 0.537855 0.387330 Ti\n0.250044 0.035747 0.386215 Mn\n0.248063 0.461948 0.613558 Mn\n0.251536 0.964009 0.885307 Mn\n0.251887 0.537033 0.112263 Mn\n0.748166 0.461997 0.886413 Mn\n0.749392 0.035015 0.113376 Mn\n0.751122 0.964657 0.614572 Mn\n0.036819 0.748627 0.500517 P\n0.464787 0.252065 0.999723 P\n0.534248 0.746272 0.000690 P\n0.967091 0.250858 0.499857 P\n0.106235 0.606153 0.851488 P\n0.105359 0.894350 0.143489 P\n0.392815 0.394287 0.351732 P\n0.395965 0.105186 0.647693 P\n0.605223 0.897083 0.354600 P\n0.604122 0.605999 0.650162 P\n0.894832 0.395608 0.145806 P\n0.895167 0.104682 0.853141 P\n0.060002 0.357112 0.575719 O\n0.061011 0.143697 0.424043 O\n0.075796 0.103660 0.841416 O\n0.076105 0.398881 0.155793 O\n0.140770 0.829062 0.417445 O\n0.143204 0.657722 0.584345 O\n0.155592 0.561145 0.970704 O\n0.153079 0.933654 0.024954 O\n0.157710 0.763858 0.817841 O\n0.160109 0.730630 0.177101 O\n0.180122 0.482223 0.773110 O\n0.175251 0.012619 0.222599 O\n0.325874 0.986358 0.728457 O\n0.320241 0.518687 0.273101 O\n0.342120 0.237160 0.317488 O\n0.341256 0.268896 0.680406 O\n0.343662 0.438207 0.471465 O\n0.345226 0.061139 0.531496 O\n0.357471 0.168256 0.919657 O\n0.356225 0.341799 0.083817 O\n0.424188 0.897877 0.343426 O\n0.423474 0.603445 0.657468 O\n0.441312 0.855084 0.925502 O\n0.439880 0.639716 0.075956 O\n0.558070 0.358032 0.923691 O\n0.559002 0.143650 0.074673 O\n0.574164 0.402167 0.344730 O\n0.576886 0.103862 0.659447 O\n0.642124 0.657251 0.915766 O\n0.640053 0.829025 0.081940 O\n0.653803 0.938976 0.472260 O\n0.657865 0.563391 0.529924 O\n0.656778 0.763425 0.682395 O\n0.660526 0.732713 0.324251 O\n0.678066 0.481565 0.727231 O\n0.676762 0.014140 0.274115 O\n0.824887 0.985727 0.773216 O\n0.823794 0.518200 0.226354 O\n0.839942 0.267988 0.820181 O\n0.843338 0.238522 0.181131 O\n0.845062 0.438436 0.026574 O\n0.845002 0.061742 0.970363 O\n0.857350 0.344495 0.418558 O\n0.858006 0.169001 0.579723 O\n0.923975 0.894711 0.154884 O\n0.925179 0.603269 0.841991 O\n0.942390 0.857723 0.574664 O\n0.933465 0.639800 0.432988 O\n",
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"elements": [
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"Mn",
"P",
"O"
],
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"density_atomic": 0.08384823978124956,
"volume": 906.3994688293432,
"volume_molar": 7.1821910343151805,
"formula_full": "Li8 Ti1 Mn7 P12 O48",
"formula_reduced": "Li8TiMn7(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -583.73858008,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.372000Z",
"spacegroup": 1
},
{
"id": "mp-1197022",
"created_at": "2022-09-04T14:42:43.535271Z",
"structure_string": "Cr4 B8 Pb24 O48\n1.0\n6.573271 0.000000 0.000000\n0.000000 11.949389 0.000000\n0.000000 0.000000 18.609456\nCr B Pb O\n4 8 24 48\ndirect\n0.741607 0.250000 0.004638 Cr\n0.241607 0.250000 0.495362 Cr\n0.258393 0.750000 0.995362 Cr\n0.758393 0.750000 0.504638 Cr\n0.543053 0.497956 0.746049 B\n0.043053 0.002044 0.753951 B\n0.456947 0.997956 0.253951 B\n0.956947 0.502044 0.246049 B\n0.456947 0.502044 0.253951 B\n0.956947 0.997956 0.246049 B\n0.543053 0.002044 0.746049 B\n0.043053 0.497956 0.753951 B\n0.706743 0.093906 0.393037 Pb\n0.206743 0.406094 0.106963 Pb\n0.293257 0.593906 0.606963 Pb\n0.793257 0.906094 0.893037 Pb\n0.293257 0.906094 0.606963 Pb\n0.793257 0.593906 0.893037 Pb\n0.706743 0.406094 0.393037 Pb\n0.206743 0.093906 0.106963 Pb\n0.186714 0.593672 0.392083 Pb\n0.686714 0.906328 0.107917 Pb\n0.813286 0.093672 0.607917 Pb\n0.313286 0.406328 0.892083 Pb\n0.813286 0.406328 0.607917 Pb\n0.313286 0.093672 0.892083 Pb\n0.186714 0.906328 0.392083 Pb\n0.686714 0.593672 0.107917 Pb\n0.858839 0.250000 0.796884 Pb\n0.358839 0.250000 0.703116 Pb\n0.141161 0.750000 0.203116 Pb\n0.641161 0.750000 0.296884 Pb\n0.761073 0.250000 0.208878 Pb\n0.261073 0.250000 0.291122 Pb\n0.238927 0.750000 0.791122 Pb\n0.738927 0.750000 0.708878 Pb\n0.602699 0.593529 0.781921 O\n0.102699 0.906471 0.718079 O\n0.397301 0.093529 0.218079 O\n0.897301 0.406471 0.281921 O\n0.397301 0.406471 0.218079 O\n0.897301 0.093529 0.281921 O\n0.602699 0.906471 0.781921 O\n0.102699 0.593529 0.718079 O\n0.541170 0.494936 0.670745 O\n0.041170 0.005064 0.829255 O\n0.458830 0.994936 0.329255 O\n0.958830 0.505064 0.170745 O\n0.458830 0.505064 0.329255 O\n0.958830 0.994936 0.170745 O\n0.541170 0.005064 0.670745 O\n0.041170 0.494936 0.829255 O\n0.484584 0.402161 0.783037 O\n0.984584 0.097839 0.716963 O\n0.515416 0.902161 0.216963 O\n0.015416 0.597839 0.283037 O\n0.515416 0.597839 0.216963 O\n0.015416 0.902161 0.283037 O\n0.484584 0.097839 0.783037 O\n0.984584 0.402161 0.716963 O\n0.598219 0.250000 0.340985 O\n0.098219 0.250000 0.159015 O\n0.401781 0.750000 0.659015 O\n0.901781 0.750000 0.840985 O\n0.820392 0.750000 0.149584 O\n0.320392 0.750000 0.350416 O\n0.179608 0.250000 0.850416 O\n0.679608 0.250000 0.649584 O\n0.621995 0.250000 0.923781 O\n0.121995 0.250000 0.576219 O\n0.378005 0.750000 0.076219 O\n0.878005 0.750000 0.423781 O\n0.565350 0.250000 0.069479 O\n0.065350 0.250000 0.430521 O\n0.434650 0.750000 0.930521 O\n0.934650 0.750000 0.569479 O\n0.613815 0.635845 0.512153 O\n0.113815 0.864155 0.987847 O\n0.386185 0.135845 0.487847 O\n0.886185 0.364155 0.012153 O\n0.386185 0.364155 0.487847 O\n0.886185 0.135845 0.012153 O\n0.613815 0.864155 0.512153 O\n0.113815 0.635845 0.987847 O\n",
"nsites": 84,
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"elements": [
"Cr",
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"O"
],
"chemical_system": "B-Cr-O-Pb",
"density": 6.856192250643224,
"density_atomic": 0.0574669795486319,
"volume": 1461.7089789609408,
"volume_molar": 10.479306216022218,
"formula_full": "Cr4 B8 Pb24 O48",
"formula_reduced": "CrB2(PbO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -580.06541033,
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"total_magnetization": 8.9e-06,
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"updated_at": "2021-11-28T01:35:57.250000Z",
"spacegroup": 62
},
{
"id": "mp-1214166",
"created_at": "2022-09-04T14:42:16.886707Z",
"structure_string": "Ca4 V8 P12 O48\n1.0\n20.163185 0.000000 0.000000\n0.000000 6.442625 0.000000\n0.000000 6.193291 6.541264\nCa V P O\n4 8 12 48\ndirect\n0.924589 0.298538 0.063553 Ca\n0.075411 0.701462 0.936447 Ca\n0.424589 0.701462 0.436447 Ca\n0.575411 0.298538 0.563553 Ca\n0.788242 0.837526 0.095620 V\n0.211758 0.162474 0.904380 V\n0.288242 0.162474 0.404380 V\n0.711758 0.837526 0.595620 V\n0.595463 0.175944 0.229202 V\n0.404537 0.824056 0.770798 V\n0.095463 0.824056 0.270798 V\n0.904537 0.175944 0.729202 V\n0.751143 0.351159 0.084972 P\n0.248857 0.648841 0.915028 P\n0.251143 0.648841 0.415028 P\n0.748857 0.351159 0.584972 P\n0.947668 0.657705 0.221827 P\n0.052332 0.342295 0.778173 P\n0.447668 0.342295 0.278173 P\n0.552332 0.657705 0.721827 P\n0.620621 0.801912 0.105071 P\n0.379379 0.198088 0.894929 P\n0.120621 0.198088 0.394929 P\n0.879379 0.801912 0.605071 P\n0.789714 0.574482 0.387982 O\n0.210286 0.425518 0.612018 O\n0.289714 0.425518 0.112018 O\n0.710286 0.574482 0.887982 O\n0.918288 0.431190 0.433465 O\n0.081712 0.568810 0.566535 O\n0.418288 0.568810 0.066535 O\n0.581712 0.431190 0.933465 O\n0.909939 0.985614 0.399521 O\n0.090061 0.014386 0.600479 O\n0.409939 0.014386 0.100479 O\n0.590061 0.985614 0.899521 O\n0.997892 0.852797 0.209308 O\n0.002108 0.147203 0.790692 O\n0.497892 0.147203 0.290692 O\n0.502108 0.852797 0.709308 O\n0.610153 0.478156 0.238248 O\n0.389847 0.521844 0.761752 O\n0.110153 0.521844 0.261752 O\n0.889847 0.478156 0.738248 O\n0.199847 0.851919 0.236273 O\n0.800153 0.148081 0.763727 O\n0.699847 0.148081 0.263727 O\n0.300153 0.851919 0.736273 O\n0.976207 0.542940 0.133881 O\n0.023793 0.457060 0.866119 O\n0.476207 0.457060 0.366119 O\n0.523793 0.542940 0.633881 O\n0.297169 0.828595 0.426421 O\n0.702831 0.171405 0.573579 O\n0.797169 0.171405 0.073579 O\n0.202831 0.828595 0.926421 O\n0.887914 0.874999 0.068622 O\n0.112086 0.125001 0.931378 O\n0.387914 0.125001 0.431378 O\n0.612086 0.874999 0.568622 O\n0.796735 0.510151 0.117131 O\n0.203265 0.489849 0.882869 O\n0.296735 0.489849 0.382869 O\n0.703265 0.510151 0.617131 O\n0.699966 0.861089 0.072345 O\n0.300034 0.138911 0.927655 O\n0.199966 0.138911 0.427655 O\n0.800034 0.861089 0.572345 O\n0.600289 0.844263 0.248915 O\n0.399711 0.155737 0.751085 O\n0.100289 0.155737 0.251085 O\n0.899711 0.844263 0.748915 O\n",
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"elements": [
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"formula_full": "Ca4 V8 P12 O48",
"formula_reduced": "CaV2(PO4)3",
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"energy": -585.6703476600001,
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"updated_at": "2021-11-28T01:35:45.158000Z",
"spacegroup": 14
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{
"id": "mp-1196855",
"created_at": "2022-09-04T14:43:05.337292Z",
"structure_string": "La8 P12 H20 O40\n1.0\n-0.000118 -6.791008 -0.000049\n-10.353240 3.395340 2.062332\n0.002434 -0.000105 -14.317255\nLa P H O\n8 12 20 40\ndirect\n0.728191 0.224695 0.654782 La\n0.503406 0.775346 0.845228 La\n0.271805 0.775306 0.345218 La\n0.496588 0.224654 0.154774 La\n0.720380 0.435128 0.916113 La\n0.285331 0.564911 0.583874 La\n0.279625 0.564875 0.083890 La\n0.714664 0.435089 0.416124 La\n0.998570 0.734265 0.946443 P\n0.264312 0.265715 0.553572 P\n0.001428 0.265733 0.053559 P\n0.735685 0.734286 0.446428 P\n0.227162 0.437349 0.817546 P\n0.789797 0.562635 0.682463 P\n0.772840 0.562650 0.182456 P\n0.210201 0.437364 0.317535 P\n0.485813 0.121900 0.882959 P\n0.363835 0.878110 0.617048 P\n0.514185 0.878100 0.117042 P\n0.636163 0.121891 0.382952 P\n0.003666 0.821255 0.032842 H\n0.182404 0.178747 0.467156 H\n0.996338 0.178748 0.967158 H\n0.817598 0.821252 0.532845 H\n0.304386 0.346673 0.760611 H\n0.957666 0.653327 0.739384 H\n0.695617 0.653327 0.239389 H\n0.042331 0.346674 0.260614 H\n0.269294 0.073455 0.862336 H\n0.195747 0.926534 0.637716 H\n0.730705 0.926545 0.137663 H\n0.804250 0.073466 0.362285 H\n0.917725 0.007577 0.678168 H\n0.910133 0.992429 0.821821 H\n0.082279 0.992423 0.321832 H\n0.089867 0.007570 0.178178 H\n0.123061 0.126719 0.677499 H\n0.996314 0.873290 0.822488 H\n0.876940 0.873281 0.322500 H\n0.003684 0.126711 0.177511 H\n0.522579 0.215819 0.980587 O\n0.306666 0.784183 0.519425 O\n0.477420 0.784179 0.019412 O\n0.693333 0.215816 0.480577 O\n0.772908 0.680945 0.902636 O\n0.091987 0.319061 0.597379 O\n0.227095 0.319057 0.097365 O\n0.908011 0.680939 0.402619 O\n0.153363 0.806453 0.882429 O\n0.346885 0.193516 0.617573 O\n0.846641 0.193550 0.117569 O\n0.653114 0.806483 0.382427 O\n0.360672 0.476560 0.913814 O\n0.884118 0.523371 0.586206 O\n0.639336 0.523441 0.086186 O\n0.115876 0.476629 0.413792 O\n0.266553 0.555993 0.768865 O\n0.710457 0.444039 0.731184 O\n0.733449 0.444007 0.231136 O\n0.289543 0.555963 0.268816 O\n0.051089 0.616680 0.970672 O\n0.434411 0.383294 0.529325 O\n0.948914 0.383321 0.029326 O\n0.565590 0.616702 0.470674 O\n0.568399 0.008198 0.877558 O\n0.560005 0.991865 0.622393 O\n0.431601 0.991800 0.122441 O\n0.439993 0.008132 0.377608 O\n0.575293 0.209329 0.809919 O\n0.366035 0.790660 0.690059 O\n0.424708 0.790671 0.190081 O\n0.633965 0.209340 0.309944 O\n0.996261 0.369765 0.824884 O\n0.626540 0.630261 0.675087 O\n0.003745 0.630235 0.175117 O\n0.373460 0.369742 0.324913 O\n0.977116 0.101431 0.696926 O\n0.875633 0.898568 0.803095 O\n0.022885 0.898567 0.303074 O\n0.124366 0.101430 0.196904 O\n",
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"elements": [
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"H",
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"formula_full": "La8 P12 H20 O40",
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"energy": -570.20201656,
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"spacegroup": 15
},
{
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}