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{
"id": "mp-674804",
"created_at": "2022-09-04T14:47:10.632239Z",
"structure_string": "Sm4 Pb2 Se8\n1.0\n-4.506024 4.506024 4.497788\n4.506024 -4.506024 4.497788\n4.506024 4.506024 -4.497788\nSm Pb Se\n4 2 8\ndirect\n0.125000 0.505382 0.880382 Sm\n0.755382 0.875000 0.380382 Sm\n0.625000 0.244618 0.119618 Sm\n0.494618 0.375000 0.619618 Sm\n0.250000 0.750000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.387738 0.985770 0.253018 Se\n0.865280 0.612262 0.598032 Se\n0.014230 0.267248 0.401968 Se\n0.235770 0.137738 0.753018 Se\n0.862262 0.615280 0.098032 Se\n0.517248 0.764230 0.901968 Se\n0.732752 0.134720 0.746982 Se\n0.384720 0.482752 0.246982 Se\n",
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{
"id": "mp-6073",
"created_at": "2022-09-04T14:47:10.639088Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.785615 5.785615 5.785615\n5.785615 -5.785615 5.785615\n5.785615 5.785615 -5.785615\nMg Al Si O\n12 8 12 48\ndirect\n0.375000 0.125000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.625000 0.250000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.625000 0.375000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.685953 0.082813 0.703501 O\n0.103141 0.982452 0.685953 O\n0.703501 0.517548 0.620689 O\n0.620689 0.703501 0.517548 O\n0.879311 0.396859 0.082813 O\n0.082813 0.879311 0.396859 O\n0.982452 0.685953 0.103141 O\n0.417187 0.103141 0.620689 O\n0.396859 0.814047 0.517548 O\n0.982452 0.796499 0.879311 O\n0.103141 0.620689 0.417187 O\n0.517548 0.396859 0.814047 O\n0.796499 0.879311 0.982452 O\n0.703501 0.685953 0.082813 O\n0.082813 0.703501 0.685953 O\n0.620689 0.417187 0.103141 O\n0.796499 0.417187 0.814047 O\n0.814047 0.517548 0.396859 O\n0.814047 0.796499 0.417187 O\n0.879311 0.982452 0.796499 O\n0.417187 0.814047 0.796499 O\n0.396859 0.082813 0.879311 O\n0.685953 0.103141 0.982452 O\n0.517548 0.620689 0.703501 O\n0.314047 0.917187 0.296499 O\n0.896859 0.017548 0.314047 O\n0.296499 0.482452 0.379311 O\n0.379311 0.296499 0.482452 O\n0.120689 0.603141 0.917187 O\n0.917187 0.120689 0.603141 O\n0.017548 0.314047 0.896859 O\n0.582813 0.896859 0.379311 O\n0.603141 0.185953 0.482452 O\n0.017548 0.203501 0.120689 O\n0.896859 0.379311 0.582813 O\n0.482452 0.603141 0.185953 O\n0.203501 0.120689 0.017548 O\n0.296499 0.314047 0.917187 O\n0.917187 0.296499 0.314047 O\n0.379311 0.582813 0.896859 O\n0.203501 0.582813 0.185953 O\n0.185953 0.482452 0.603141 O\n0.185953 0.203501 0.582813 O\n0.120689 0.017548 0.203501 O\n0.582813 0.185953 0.203501 O\n0.603141 0.917187 0.120689 O\n0.314047 0.896859 0.017548 O\n0.482452 0.379311 0.296499 O\n",
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"O"
],
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"volume": 774.65545349781,
"volume_molar": 5.831355226831807,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -612.4061449,
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},
{
"id": "mp-572510",
"created_at": "2022-09-04T14:47:10.649705Z",
"structure_string": "K48 Ag16 O32\n1.0\n12.512159 0.000000 0.000000\n0.000000 12.541682 0.000000\n0.000000 0.000000 13.921625\nK Ag O\n48 16 32\ndirect\n0.487007 0.501389 0.929791 K\n0.987007 0.998611 0.070209 K\n0.694207 0.696228 0.863816 K\n0.499144 0.211235 0.272771 K\n0.500856 0.711235 0.227229 K\n0.280849 0.479578 0.507557 K\n0.219151 0.520422 0.007557 K\n0.194207 0.803772 0.136184 K\n0.780849 0.020422 0.492443 K\n0.294629 0.299204 0.851372 K\n0.549380 0.247365 0.755838 K\n0.265038 0.461849 0.244706 K\n0.524882 0.277027 0.502448 K\n0.975118 0.722973 0.002448 K\n0.012993 0.498611 0.429791 K\n0.024882 0.222973 0.497552 K\n0.986269 0.794707 0.494781 K\n0.734962 0.961849 0.255294 K\n0.758303 0.539608 0.263352 K\n0.305793 0.196228 0.636184 K\n0.258303 0.960392 0.736648 K\n0.765038 0.038151 0.755294 K\n0.205371 0.700796 0.351372 K\n0.065716 0.076995 0.867743 K\n0.512993 0.001389 0.570209 K\n0.486269 0.705293 0.505219 K\n0.934284 0.576995 0.632257 K\n0.790137 0.488251 0.010171 K\n0.709863 0.511749 0.510171 K\n0.950620 0.752635 0.255838 K\n0.999144 0.288765 0.727229 K\n0.475118 0.777027 0.997552 K\n0.049380 0.252635 0.244162 K\n0.450620 0.747365 0.744162 K\n0.794629 0.200796 0.148628 K\n0.241697 0.039608 0.236648 K\n0.513731 0.205293 0.994781 K\n0.290137 0.011749 0.989829 K\n0.719151 0.979578 0.992443 K\n0.234962 0.538151 0.744706 K\n0.805793 0.303772 0.363816 K\n0.741697 0.460392 0.763352 K\n0.013731 0.294707 0.005219 K\n0.434284 0.923005 0.367743 K\n0.209863 0.988251 0.489829 K\n0.705371 0.799204 0.648628 K\n0.000856 0.788765 0.772771 K\n0.565716 0.423005 0.132257 K\n0.000602 0.010283 0.647169 Ag\n0.997793 0.004742 0.328782 Ag\n0.499398 0.989717 0.147169 Ag\n0.271447 0.235784 0.403275 Ag\n0.228553 0.764216 0.903275 Ag\n0.497793 0.495258 0.671218 Ag\n0.771447 0.264216 0.596725 Ag\n0.765849 0.243556 0.917073 Ag\n0.002207 0.504742 0.171218 Ag\n0.999398 0.510283 0.852831 Ag\n0.502207 0.995258 0.828782 Ag\n0.734151 0.756444 0.417073 Ag\n0.728553 0.735784 0.096725 Ag\n0.500602 0.489717 0.352831 Ag\n0.234151 0.743556 0.582927 Ag\n0.265849 0.256444 0.082927 Ag\n0.879374 0.127459 0.936982 O\n0.380577 0.879382 0.162534 O\n0.343828 0.649957 0.889215 O\n0.851891 0.641467 0.413253 O\n0.119423 0.120618 0.662534 O\n0.116109 0.397487 0.859491 O\n0.120626 0.627459 0.563018 O\n0.114001 0.888502 0.327681 O\n0.620626 0.872541 0.436982 O\n0.148109 0.141467 0.086747 O\n0.656172 0.149957 0.610785 O\n0.116166 0.881255 0.929588 O\n0.648109 0.358533 0.913253 O\n0.843828 0.850043 0.110785 O\n0.156172 0.350043 0.389215 O\n0.351891 0.858533 0.586747 O\n0.383427 0.379071 0.673775 O\n0.880577 0.620618 0.837466 O\n0.616109 0.102513 0.140509 O\n0.116573 0.620929 0.173775 O\n0.379374 0.372541 0.063018 O\n0.383891 0.602513 0.359491 O\n0.614001 0.611498 0.672319 O\n0.885999 0.388502 0.172319 O\n0.616166 0.618745 0.070412 O\n0.883834 0.381255 0.570412 O\n0.619423 0.379382 0.337466 O\n0.385999 0.111498 0.827681 O\n0.616573 0.879071 0.826225 O\n0.383834 0.118745 0.429588 O\n0.883891 0.897487 0.640509 O\n0.883427 0.120929 0.326225 O\n",
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"elements": [
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"volume": 2184.6303895340984,
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"formula_full": "K48 Ag16 O32",
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"formula_anonymous": "AB2C3",
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"spacegroup": 19
},
{
"id": "mp-1174821",
"created_at": "2022-09-04T14:47:10.650403Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.932229 0.000000 0.000000\n-0.283623 5.968336 0.000000\n-1.250088 -1.420219 10.218407\nLi Mn Co O\n6 3 1 10\ndirect\n0.990286 0.487090 0.981856 Li\n0.604119 0.298199 0.201496 Li\n0.400489 0.700958 0.800496 Li\n0.808655 0.909584 0.612727 Li\n0.197395 0.103061 0.400677 Li\n0.399531 0.200165 0.798689 Li\n0.989107 0.004862 0.990952 Mn\n0.808681 0.396639 0.607009 Mn\n0.596726 0.799747 0.202799 Mn\n0.211968 0.596201 0.400949 Co\n0.511278 0.221477 0.999810 O\n0.054744 0.037344 0.192362 O\n0.888053 0.450408 0.784854 O\n0.317888 0.620829 0.591608 O\n0.667854 0.834980 0.399423 O\n0.476318 0.778440 0.004773 O\n0.137067 0.559548 0.208478 O\n0.909947 0.952826 0.813348 O\n0.286518 0.180815 0.599003 O\n0.743374 0.366826 0.408691 O\n",
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"formula_full": "Li6 Mn3 Co1 O10",
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{
"id": "mp-2684",
"created_at": "2022-09-04T14:47:10.651651Z",
"structure_string": "Tb1 Ga2\n1.0\n2.111039 -3.656426 0.000000\n2.111039 3.656426 0.000000\n0.000000 0.000000 4.135356\nTb Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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{
"id": "mp-1197835",
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"structure_string": "Hf12 Mn12 Ga24\n1.0\n8.438150 0.000000 0.000000\n0.000000 9.007887 0.000000\n0.000000 0.000000 10.056344\nHf Mn Ga\n12 12 24\ndirect\n0.473648 0.168854 0.950486 Hf\n0.026352 0.331146 0.450486 Hf\n0.973648 0.831146 0.049514 Hf\n0.526352 0.668854 0.549514 Hf\n0.526352 0.831146 0.049514 Hf\n0.973648 0.668854 0.549514 Hf\n0.026352 0.168854 0.950486 Hf\n0.473648 0.331146 0.450486 Hf\n0.250000 0.163313 0.679669 Hf\n0.250000 0.336687 0.179669 Hf\n0.750000 0.836687 0.320331 Hf\n0.750000 0.663313 0.820331 Hf\n0.499933 0.421866 0.749963 Mn\n0.000067 0.078134 0.249963 Mn\n0.999933 0.578134 0.250037 Mn\n0.500067 0.921866 0.750037 Mn\n0.500067 0.578134 0.250037 Mn\n0.999933 0.921866 0.750037 Mn\n0.000067 0.421866 0.749963 Mn\n0.499933 0.078134 0.249963 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.920589 0.173210 0.680348 Ga\n0.579411 0.326790 0.180348 Ga\n0.420589 0.826790 0.319652 Ga\n0.079411 0.673210 0.819652 Ga\n0.079411 0.826790 0.319652 Ga\n0.420589 0.673210 0.819652 Ga\n0.579411 0.173210 0.680348 Ga\n0.920589 0.326790 0.180348 Ga\n0.250000 0.565826 0.381095 Ga\n0.250000 0.934174 0.881095 Ga\n0.750000 0.434174 0.618905 Ga\n0.750000 0.065826 0.118905 Ga\n0.250000 0.486955 0.627604 Ga\n0.250000 0.013045 0.127604 Ga\n0.750000 0.513045 0.372396 Ga\n0.750000 0.986955 0.872396 Ga\n0.250000 0.642974 0.095472 Ga\n0.250000 0.857026 0.595472 Ga\n0.750000 0.357026 0.904528 Ga\n0.750000 0.142974 0.404528 Ga\n0.250000 0.388763 0.895204 Ga\n0.250000 0.111237 0.395204 Ga\n0.750000 0.611237 0.104796 Ga\n0.750000 0.888763 0.604796 Ga\n",
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"volume": 764.3817187912679,
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"formula_full": "Hf12 Mn12 Ga24",
"formula_reduced": "HfMnGa2",
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{
"id": "mp-1403065",
"created_at": "2022-09-04T14:47:10.657732Z",
"structure_string": "Ti1 Zn1 F6\n1.0\n4.800671 -2.669759 0.000000\n4.800671 2.669759 0.000000\n3.315960 0.000000 4.379323\nTi Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.673607 0.847888 0.238174 F\n0.847888 0.238174 0.673607 F\n0.761826 0.326393 0.152112 F\n0.152112 0.761826 0.326393 F\n0.326393 0.152112 0.761826 F\n0.238174 0.673607 0.847888 F\n",
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"volume": 112.25636544535203,
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"formula_full": "Ti1 Zn1 F6",
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{
"id": "mp-1110888",
"created_at": "2022-09-04T14:47:10.658812Z",
"structure_string": "K2 Na1 Y1 Br6\n1.0\n0.000000 5.675765 5.675765\n5.675765 0.000000 5.675765\n5.675765 5.675765 0.000000\nK Na Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.754467 0.245533 0.245533 Br\n0.245533 0.245533 0.754467 Br\n0.245533 0.754467 0.754467 Br\n0.245533 0.754467 0.245533 Br\n0.754467 0.245533 0.754467 Br\n0.754467 0.754467 0.245533 Br\n",
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