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{
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{
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"updated_at": "2021-11-28T01:34:33.302000Z",
"spacegroup": 139
},
{
"id": "mp-19199",
"created_at": "2022-09-04T14:39:08.675052Z",
"structure_string": "Ba1 Sm2 Ni1 O5\n1.0\n3.684049 0.000000 -1.081358\n-0.755587 5.278815 -2.574188\n0.002534 0.007341 6.824855\nBa Sm Ni O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.797267 0.297268 0.594534 Sm\n0.202734 0.702733 0.405467 Sm\n0.499999 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 O\n0.353207 0.594316 0.706416 O\n0.646792 0.405686 0.293585 O\n0.646792 0.887900 0.293585 O\n0.353209 0.112101 0.706416 O\n",
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"volume": 132.81585541833942,
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"formula_full": "Ba1 Sm2 Ni1 O5",
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"formula_anonymous": "ABC2D5",
"energy": -69.38425893,
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{
"id": "mp-757276",
"created_at": "2022-09-04T14:39:07.017298Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n2.736587 4.147087 0.000000\n-2.736587 4.147087 0.000000\n0.000000 0.143536 18.614181\nLi Ti P O\n6 4 6 24\ndirect\n0.999907 0.999907 0.167521 Li\n0.329372 0.329372 0.912493 Li\n0.330092 0.330092 0.245555 Li\n0.000093 0.000093 0.832479 Li\n0.669908 0.669908 0.754445 Li\n0.670628 0.670628 0.087507 Li\n0.000000 0.000000 0.500000 Ti\n0.998336 0.998336 0.336391 Ti\n0.001664 0.001664 0.663609 Ti\n0.000000 0.000000 0.000000 Ti\n0.347718 0.347718 0.747150 P\n0.346253 0.346253 0.416802 P\n0.351049 0.351049 0.080575 P\n0.653747 0.653747 0.583198 P\n0.648951 0.648951 0.919425 P\n0.652282 0.652282 0.252850 P\n0.690531 0.225881 0.417722 O\n0.692274 0.235176 0.741427 O\n0.695183 0.238828 0.076967 O\n0.774119 0.309469 0.582278 O\n0.761172 0.304817 0.923033 O\n0.764824 0.307726 0.258573 O\n0.764054 0.764054 0.517177 O\n0.749911 0.749911 0.851285 O\n0.244939 0.244939 0.347280 O\n0.232073 0.232073 0.682397 O\n0.235946 0.235946 0.482823 O\n0.746988 0.746988 0.183010 O\n0.757222 0.757222 0.987467 O\n0.755061 0.755061 0.652720 O\n0.253012 0.253012 0.816990 O\n0.242778 0.242778 0.012533 O\n0.767927 0.767927 0.317603 O\n0.250089 0.250089 0.148715 O\n0.309469 0.774119 0.582278 O\n0.307726 0.764824 0.258573 O\n0.225881 0.690531 0.417722 O\n0.304817 0.761172 0.923033 O\n0.238828 0.695183 0.076967 O\n0.235176 0.692274 0.741427 O\n",
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"density_atomic": 0.09467463886962718,
"volume": 422.4996311322874,
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"formula_full": "Li6 Ti4 P6 O24",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -308.65051628,
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"spacegroup": 12
},
{
"id": "mp-976397",
"created_at": "2022-09-04T14:39:07.557774Z",
"structure_string": "Ho3 In4 Co2\n1.0\n4.058342 -7.029254 0.000000\n4.058342 7.029254 0.000000\n0.000000 0.000000 3.533608\nHo In Co\n3 4 2\ndirect\n0.258596 0.003640 0.500000 Ho\n0.996360 0.254956 0.500000 Ho\n0.745044 0.741404 0.500000 Ho\n0.666667 0.333333 0.500000 In\n0.043873 0.628837 0.000000 In\n0.371163 0.415036 0.000000 In\n0.584964 0.956127 0.000000 In\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Co\n",
"nsites": 9,
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],
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"density": 8.82894914553218,
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"volume": 201.6072958366613,
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"formula_full": "Ho3 In4 Co2",
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"formula_anonymous": "A2B3C4",
"energy": -40.99259353,
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{
"id": "mp-758081",
"created_at": "2022-09-04T14:39:14.452498Z",
"structure_string": "Li4 Co4 Sn4 O16\n1.0\n0.000224 6.088666 0.000446\n-0.000016 0.000627 8.600187\n6.087995 0.000225 -0.000012\nLi Co Sn O\n4 4 4 16\ndirect\n0.215916 0.999946 0.000031 Li\n0.784068 0.500067 0.000044 Li\n0.999971 0.249966 0.215903 Li\n0.999984 0.750022 0.784140 Li\n0.245303 0.375037 0.754678 Co\n0.754702 0.124964 0.754660 Co\n0.245389 0.625035 0.245316 Co\n0.754638 0.874961 0.245316 Co\n0.499952 0.250001 0.230934 Sn\n0.231017 0.999892 0.500005 Sn\n0.769041 0.500108 0.500007 Sn\n0.499975 0.750004 0.769012 Sn\n0.256252 0.251100 0.996421 O\n0.743742 0.248898 0.996394 O\n0.996437 0.998725 0.256489 O\n0.003598 0.501260 0.256460 O\n0.996281 0.001102 0.743656 O\n0.003705 0.498897 0.743654 O\n0.256458 0.748774 0.003552 O\n0.743512 0.751245 0.003525 O\n0.482740 0.007037 0.257436 O\n0.517305 0.492961 0.257466 O\n0.257539 0.242828 0.482751 O\n0.742456 0.257160 0.482716 O\n0.257542 0.756991 0.517243 O\n0.742488 0.743007 0.517223 O\n0.517263 0.507176 0.742492 O\n0.482725 0.992834 0.742477 O\n",
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"formula_full": "Li4 Co4 Sn4 O16",
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"spacegroup": 95
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{
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"created_at": "2022-09-04T14:39:07.567307Z",
"structure_string": "Sc1 Ga6 Fe6\n1.0\n-2.496677 4.215819 4.299126\n2.496677 -4.215819 4.299126\n2.496677 4.215819 -4.299126\nSc Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.326554 0.000000 0.326554 Ga\n0.340610 0.340610 0.000000 Ga\n0.659390 0.659390 0.000000 Ga\n0.823362 0.323362 0.500000 Ga\n0.176638 0.676638 0.500000 Ga\n0.673446 0.000000 0.673446 Ga\n0.756276 0.500000 0.256276 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.243724 0.500000 0.743724 Fe\n",
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"formula_full": "Sc1 Ga6 Fe6",
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{
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"created_at": "2022-09-04T14:39:23.859682Z",
"structure_string": "Ba4 La6 Mn5 In5 O30\n1.0\n2.870217 5.014661 0.000000\n-2.870217 5.014661 0.000000\n0.000000 3.567079 23.581870\nBa La Mn In O\n4 6 5 5 30\ndirect\n0.447558 0.447558 0.152689 Ba\n0.147517 0.147517 0.056777 Ba\n0.752928 0.752928 0.247024 Ba\n0.351427 0.351427 0.443511 Ba\n0.047168 0.047168 0.338223 La\n0.640917 0.640917 0.544489 La\n0.245107 0.245107 0.756973 La\n0.957697 0.957697 0.636287 La\n0.839527 0.839527 0.966517 La\n0.555952 0.555952 0.858117 La\n0.797459 0.797459 0.104681 Mn\n0.505562 0.505562 0.005888 Mn\n0.405595 0.405595 0.297923 Mn\n0.097021 0.097021 0.198813 Mn\n0.002895 0.002895 0.493867 Mn\n0.700641 0.700641 0.397217 In\n0.601878 0.601878 0.700399 In\n0.296543 0.296543 0.596842 In\n0.193087 0.193087 0.906056 In\n0.901772 0.901772 0.801626 In\n0.637493 0.637493 0.057534 O\n0.453134 0.955335 0.152074 O\n0.650543 0.131324 0.046886 O\n0.246746 0.246746 0.260619 O\n0.080493 0.582712 0.347440 O\n0.243276 0.764106 0.250008 O\n0.955335 0.453134 0.152074 O\n0.131324 0.650543 0.046886 O\n0.822973 0.822973 0.466022 O\n0.947925 0.947925 0.148640 O\n0.688791 0.175125 0.551637 O\n0.846812 0.302867 0.439285 O\n0.582712 0.080493 0.347440 O\n0.764106 0.243276 0.250008 O\n0.399981 0.399981 0.670293 O\n0.561415 0.561415 0.338241 O\n0.305356 0.790953 0.768581 O\n0.412094 0.895247 0.630670 O\n0.175125 0.688791 0.551637 O\n0.302867 0.846812 0.439285 O\n0.992672 0.992672 0.880515 O\n0.159213 0.159213 0.530504 O\n0.841860 0.398006 0.961310 O\n0.011041 0.505263 0.840266 O\n0.790953 0.305356 0.768581 O\n0.895247 0.412094 0.630670 O\n0.808496 0.808496 0.722816 O\n0.398006 0.841860 0.961310 O\n0.505263 0.011041 0.840266 O\n0.381032 0.381032 0.944701 O\n",
"nsites": 50,
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"formula_full": "Ba4 La6 Mn5 In5 O30",
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{
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"structure_string": "Na4 La4 Se8 O40\n1.0\n7.278512 0.000000 0.000000\n0.000000 11.359316 0.000000\n0.000000 4.125766 10.713847\nNa La Se O\n4 4 8 40\ndirect\n0.856237 0.459727 0.874422 Na\n0.356237 0.040273 0.125578 Na\n0.143763 0.540273 0.125578 Na\n0.643763 0.959727 0.874422 Na\n0.616242 0.332408 0.252634 La\n0.116242 0.167592 0.747366 La\n0.383758 0.667592 0.747366 La\n0.883758 0.832408 0.252634 La\n0.848759 0.137757 0.054275 Se\n0.348759 0.362243 0.945725 Se\n0.151241 0.862243 0.945725 Se\n0.651241 0.637757 0.054275 Se\n0.626350 0.220736 0.607078 Se\n0.126350 0.279264 0.392922 Se\n0.373650 0.779264 0.392922 Se\n0.873650 0.720736 0.607078 Se\n0.027978 0.049585 0.128256 O\n0.527978 0.450415 0.871744 O\n0.972022 0.950415 0.871744 O\n0.472022 0.549585 0.128256 O\n0.893688 0.212814 0.901982 O\n0.393688 0.287186 0.098018 O\n0.106312 0.787186 0.098018 O\n0.606312 0.712814 0.901982 O\n0.797800 0.247645 0.112955 O\n0.297800 0.252355 0.887045 O\n0.202200 0.752355 0.887045 O\n0.702200 0.747645 0.112955 O\n0.681876 0.030060 0.073437 O\n0.181876 0.469940 0.926563 O\n0.318124 0.969940 0.926563 O\n0.818124 0.530060 0.073437 O\n0.610334 0.204276 0.469539 O\n0.110334 0.295724 0.530461 O\n0.389666 0.795724 0.530461 O\n0.889666 0.704276 0.469539 O\n0.796614 0.132044 0.691230 O\n0.296614 0.367956 0.308770 O\n0.203386 0.867956 0.308770 O\n0.703386 0.632044 0.691230 O\n0.436832 0.159796 0.689753 O\n0.936832 0.340204 0.310247 O\n0.563168 0.840204 0.310247 O\n0.063168 0.659796 0.689753 O\n0.658327 0.374958 0.588570 O\n0.158327 0.125042 0.411430 O\n0.341673 0.625042 0.411430 O\n0.841673 0.874958 0.588570 O\n0.463296 0.116858 0.290789 O\n0.963296 0.383142 0.709211 O\n0.536704 0.883142 0.709211 O\n0.036704 0.616858 0.290789 O\n0.683031 0.485902 0.379413 O\n0.183031 0.014098 0.620587 O\n0.316969 0.514098 0.620587 O\n0.816969 0.985902 0.379413 O\n",
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