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{
"id": "mp-1044828",
"created_at": "2022-09-04T14:46:19.044548Z",
"structure_string": "Ca6 Sn12 O24\n1.0\n3.294918 6.070880 0.000000\n-3.294918 6.070880 0.000000\n0.000000 0.165631 16.914321\nCa Sn O\n6 12 24\ndirect\n0.169190 0.169190 0.955969 Ca\n0.486057 0.486057 0.616149 Ca\n0.485972 0.485972 0.003598 Ca\n0.834068 0.834068 0.300559 Ca\n0.176476 0.176476 0.709601 Ca\n0.504171 0.504171 0.370778 Ca\n0.172153 0.666862 0.832227 Sn\n0.659078 0.659078 0.839726 Sn\n0.493147 0.995929 0.497648 Sn\n0.666862 0.172153 0.832227 Sn\n0.829833 0.829833 0.675744 Sn\n0.983069 0.983069 0.496734 Sn\n0.830353 0.312955 0.168636 Sn\n0.995929 0.493147 0.497648 Sn\n0.312955 0.830353 0.168636 Sn\n0.173976 0.173976 0.334563 Sn\n0.326858 0.326858 0.171067 Sn\n0.815984 0.815984 0.050277 Sn\n0.350518 0.350518 0.899991 O\n0.488301 0.488301 0.761423 O\n0.316826 0.797126 0.906790 O\n0.797126 0.316826 0.906790 O\n0.530308 0.036628 0.756982 O\n0.662875 0.662875 0.556789 O\n0.036628 0.530308 0.756982 O\n0.851578 0.851578 0.889836 O\n0.643706 0.146043 0.556315 O\n0.824453 0.824453 0.436403 O\n0.986543 0.986543 0.755067 O\n0.146043 0.643706 0.556315 O\n0.878034 0.380100 0.408563 O\n0.014930 0.014930 0.298176 O\n0.380100 0.878034 0.408563 O\n0.193934 0.193934 0.571658 O\n0.211359 0.211359 0.082549 O\n0.054711 0.463218 0.256570 O\n0.310231 0.310231 0.421578 O\n0.463218 0.054711 0.256570 O\n0.176361 0.643200 0.102991 O\n0.482695 0.482695 0.235790 O\n0.643200 0.176361 0.102991 O\n0.639609 0.639609 0.092519 O\n",
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"formula_full": "Ca6 Sn12 O24",
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},
{
"id": "mp-1224057",
"created_at": "2022-09-04T14:46:19.057651Z",
"structure_string": "In2 Ag3 Sb1 Se6\n1.0\n2.024538 -3.506603 0.000000\n2.024538 3.506603 0.000000\n0.000000 0.000000 19.859427\nIn Ag Sb Se\n2 3 1 6\ndirect\n0.666667 0.333333 0.333136 In\n0.333333 0.666667 0.666864 In\n0.666667 0.333333 0.830957 Ag\n0.333333 0.666667 0.169043 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.333333 0.666667 0.914322 Se\n0.000000 0.000000 0.251499 Se\n0.666667 0.333333 0.587106 Se\n0.666667 0.333333 0.085678 Se\n0.333333 0.666667 0.412894 Se\n0.000000 0.000000 0.748501 Se\n",
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"chemical_system": "Ag-In-Sb-Se",
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"formula_full": "In2 Ag3 Sb1 Se6",
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},
{
"id": "mp-558273",
"created_at": "2022-09-04T14:46:19.059941Z",
"structure_string": "Ca9 Si3 O15\n1.0\n8.737732 -3.589923 0.000000\n8.737732 3.589923 0.000000\n7.262801 0.000000 6.040466\nCa Si O\n9 3 15\ndirect\n0.501975 0.001626 0.501975 Ca\n0.501975 0.501975 0.001626 Ca\n0.295157 0.295157 0.746297 Ca\n0.256859 0.707876 0.707876 Ca\n0.707876 0.256859 0.707876 Ca\n0.707876 0.707876 0.256859 Ca\n0.746297 0.295157 0.295157 Ca\n0.295157 0.746297 0.295157 Ca\n0.001626 0.501975 0.501975 Ca\n0.221415 0.221415 0.221415 Si\n0.007369 0.007369 0.007369 Si\n0.786333 0.786333 0.786333 Si\n0.072923 0.072923 0.072923 O\n0.639337 0.639337 0.011736 O\n0.326569 0.949861 0.326569 O\n0.285713 0.285713 0.285713 O\n0.949861 0.326569 0.326569 O\n0.639337 0.011736 0.639337 O\n0.860076 0.860076 0.235662 O\n0.852105 0.852105 0.852105 O\n0.326569 0.326569 0.949861 O\n0.235662 0.860076 0.860076 O\n0.500303 0.500303 0.500303 O\n0.860076 0.235662 0.860076 O\n0.386045 0.386045 0.386045 O\n0.615774 0.615774 0.615774 O\n0.011736 0.639337 0.639337 O\n",
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],
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"formula_full": "Ca9 Si3 O15",
"formula_reduced": "Ca3SiO5",
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"energy": -200.04496766,
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},
{
"id": "mp-1330148",
"created_at": "2022-09-04T14:46:19.060714Z",
"structure_string": "K2 Fe22 O34\n1.0\n5.188380 2.995097 0.000000\n-5.188380 2.995097 0.000000\n0.000000 0.085631 24.058907\nK Fe O\n2 22 34\ndirect\n0.666205 0.333795 0.500000 K\n0.333620 0.666380 0.000000 K\n0.832127 0.168871 0.355231 Fe\n0.831129 0.167873 0.644769 Fe\n0.665461 0.335453 0.924332 Fe\n0.667458 0.336070 0.775421 Fe\n0.000121 0.000841 0.749605 Fe\n0.664547 0.334539 0.075668 Fe\n0.999159 0.999879 0.250395 Fe\n0.335944 0.168644 0.355074 Fe\n0.335541 0.169412 0.643152 Fe\n0.663930 0.332542 0.224579 Fe\n0.830588 0.664459 0.356848 Fe\n0.831356 0.664056 0.644926 Fe\n0.165736 0.333890 0.851582 Fe\n0.171167 0.337486 0.141512 Fe\n0.662514 0.828833 0.858488 Fe\n0.332701 0.666295 0.424239 Fe\n0.666110 0.834264 0.148418 Fe\n0.333705 0.667299 0.575761 Fe\n0.332263 0.665775 0.724734 Fe\n0.334225 0.667737 0.275266 Fe\n0.164954 0.830202 0.856846 Fe\n0.169798 0.835046 0.143154 Fe\n0.850093 0.163891 0.801215 O\n0.836109 0.149907 0.198785 O\n0.503421 0.008395 0.396223 O\n0.504029 0.008950 0.603092 O\n0.666112 0.333888 0.000000 O\n0.004571 0.010568 0.891626 O\n0.312517 0.163987 0.801129 O\n0.989432 0.995429 0.108374 O\n0.000102 0.000725 0.392685 O\n0.312135 0.156996 0.198120 O\n0.999275 0.999898 0.607315 O\n0.991605 0.496579 0.603777 O\n0.991050 0.495971 0.396908 O\n0.667008 0.334166 0.303783 O\n0.665834 0.332992 0.696217 O\n0.156003 0.314776 0.299409 O\n0.156660 0.314381 0.698474 O\n0.503806 0.495837 0.395984 O\n0.504163 0.496194 0.604016 O\n0.505636 0.515195 0.103146 O\n0.484805 0.494364 0.896854 O\n0.843004 0.687865 0.801880 O\n0.836013 0.687483 0.198871 O\n0.330638 0.662159 0.805441 O\n0.337841 0.669362 0.194559 O\n0.006930 0.504334 0.102430 O\n0.007369 0.496609 0.895523 O\n0.685619 0.843340 0.301526 O\n0.685224 0.843997 0.700591 O\n0.334291 0.665709 0.500000 O\n0.495666 0.993070 0.897570 O\n0.503391 0.992631 0.104477 O\n0.156660 0.843299 0.299555 O\n0.156701 0.843340 0.700445 O\n",
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],
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"formula_full": "K2 Fe22 O34",
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"spacegroup": 15
},
{
"id": "mp-1028345",
"created_at": "2022-09-04T14:46:19.068982Z",
"structure_string": "Mg14 Cr1 Ni1\n1.0\n6.226905 -0.000000 0.000000\n-3.113452 5.392657 0.000000\n-0.000000 -0.000000 9.934670\nMg Cr Ni\n14 1 1\ndirect\n0.165148 0.832573 0.125000 Mg\n0.169326 0.834662 0.625000 Mg\n0.667427 0.334852 0.125000 Mg\n0.665338 0.330674 0.625000 Mg\n0.667427 0.832573 0.125000 Mg\n0.665338 0.834662 0.625000 Mg\n0.326333 0.173667 0.369180 Mg\n0.326333 0.173667 0.880820 Mg\n0.326333 0.652668 0.369180 Mg\n0.326333 0.652668 0.880820 Mg\n0.847332 0.173667 0.369180 Mg\n0.847332 0.173667 0.880820 Mg\n0.833333 0.666667 0.376524 Mg\n0.833333 0.666667 0.873476 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Ni\n",
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"formula_full": "Mg14 Cr1 Ni1",
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{
"id": "mp-571647",
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"structure_string": "La2 P1 I2\n1.0\n2.168014 -3.755110 0.000000\n2.168014 3.755110 0.000000\n0.000000 0.000000 11.060384\nLa P I\n2 1 2\ndirect\n0.333333 0.666667 0.853936 La\n0.666667 0.333333 0.146064 La\n0.000000 0.000000 0.000000 P\n0.666667 0.333333 0.660592 I\n0.333333 0.666667 0.339408 I\n",
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{
"id": "mp-707521",
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"structure_string": "Mg16 Si8 H1 O32\n1.0\n8.210563 0.000000 0.000000\n0.015781 8.210020 0.000000\n0.062436 0.020648 8.232460\nMg Si H O\n16 8 1 32\ndirect\n0.377793 0.633916 0.376973 Mg\n0.872884 0.375490 0.123740 Mg\n0.625331 0.874839 0.874994 Mg\n0.125656 0.121994 0.626782 Mg\n0.874736 0.625653 0.875830 Mg\n0.391301 0.379885 0.650933 Mg\n0.123759 0.874059 0.374613 Mg\n0.626937 0.123908 0.124349 Mg\n0.873664 0.123380 0.374779 Mg\n0.375852 0.872698 0.123693 Mg\n0.123201 0.374837 0.873746 Mg\n0.626877 0.628343 0.624165 Mg\n0.375243 0.121036 0.873053 Mg\n0.874834 0.875717 0.625149 Mg\n0.631510 0.375944 0.378592 Mg\n0.124452 0.626266 0.123920 Mg\n0.999272 0.999150 0.999574 Si\n0.249909 0.750413 0.750074 Si\n0.499628 0.002037 0.499938 Si\n0.750087 0.750255 0.249731 Si\n0.500528 0.500732 0.004398 Si\n0.751918 0.249395 0.750569 Si\n0.997942 0.502746 0.497485 Si\n0.238959 0.236926 0.232861 Si\n0.251795 0.366890 0.451647 H\n0.634133 0.370112 0.631594 O\n0.131374 0.629733 0.867759 O\n0.370388 0.128067 0.126436 O\n0.868105 0.867897 0.368996 O\n0.617244 0.122205 0.380426 O\n0.119091 0.881769 0.118550 O\n0.881937 0.618469 0.619464 O\n0.380632 0.380255 0.889689 O\n0.127987 0.368053 0.126092 O\n0.630645 0.630146 0.369354 O\n0.870445 0.131722 0.630364 O\n0.368748 0.867901 0.868196 O\n0.119190 0.119238 0.881311 O\n0.618164 0.882752 0.618356 O\n0.380324 0.618054 0.123012 O\n0.882900 0.381066 0.380917 O\n0.131555 0.868549 0.630623 O\n0.631101 0.131855 0.868502 O\n0.868782 0.630615 0.131259 O\n0.347399 0.362862 0.370708 O\n0.120661 0.618586 0.379811 O\n0.616204 0.380580 0.124407 O\n0.381040 0.123523 0.618413 O\n0.881221 0.881199 0.881013 O\n0.631057 0.868436 0.131328 O\n0.128437 0.128479 0.365657 O\n0.370132 0.630421 0.631086 O\n0.869760 0.369033 0.867460 O\n0.618025 0.617603 0.881955 O\n0.128253 0.380985 0.607658 O\n0.881389 0.119201 0.118842 O\n0.380809 0.884396 0.381305 O\n",
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{
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"structure_string": "Pm6 O9\n1.0\n1.827524 7.240409 0.000000\n-1.827524 7.240409 0.000000\n0.000000 1.602426 8.829044\nPm O\n6 9\ndirect\n0.032221 0.032221 0.186577 Pm\n0.633813 0.633813 0.510610 Pm\n0.967779 0.967779 0.813423 Pm\n0.307555 0.307555 0.139033 Pm\n0.366187 0.366187 0.489390 Pm\n0.692445 0.692445 0.860967 Pm\n0.870669 0.870669 0.285318 O\n0.473420 0.473420 0.656480 O\n0.797942 0.797942 0.626015 O\n0.202058 0.202058 0.373985 O\n0.500000 0.500000 0.000000 O\n0.129331 0.129331 0.714682 O\n0.174869 0.174869 0.026729 O\n0.825131 0.825131 0.973271 O\n0.526580 0.526580 0.343520 O\n",
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{
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}