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{
"id": "mp-574070",
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"structure_string": "Cs16 Pb36\n1.0\n15.213624 0.000000 0.000000\n0.000000 10.352545 0.000000\n0.000000 7.559738 16.073074\nCs Pb\n16 36\ndirect\n0.729759 0.366595 0.120428 Cs\n0.459868 0.229669 0.514244 Cs\n0.931107 0.730487 0.659838 Cs\n0.540132 0.770331 0.485756 Cs\n0.271017 0.805470 0.091787 Cs\n0.770241 0.366595 0.620428 Cs\n0.959868 0.770331 0.985756 Cs\n0.771017 0.194530 0.408213 Cs\n0.431107 0.269513 0.840162 Cs\n0.728983 0.194530 0.908213 Cs\n0.228983 0.805470 0.591787 Cs\n0.568893 0.730487 0.159838 Cs\n0.270241 0.633405 0.879572 Cs\n0.068893 0.269513 0.340162 Cs\n0.229759 0.633405 0.379572 Cs\n0.040132 0.229669 0.014244 Cs\n0.713699 0.599694 0.365529 Pb\n0.988728 0.176542 0.602458 Pb\n0.213699 0.400306 0.134471 Pb\n0.603140 0.050031 0.754935 Pb\n0.286301 0.400306 0.634471 Pb\n0.921448 0.541444 0.405507 Pb\n0.011272 0.823458 0.397542 Pb\n0.005886 0.798088 0.224284 Pb\n0.802630 0.941527 0.773524 Pb\n0.177977 0.070575 0.868960 Pb\n0.322023 0.070575 0.368960 Pb\n0.396860 0.949969 0.245065 Pb\n0.302630 0.058473 0.726476 Pb\n0.421448 0.458556 0.094493 Pb\n0.677977 0.929425 0.631040 Pb\n0.994114 0.201912 0.775716 Pb\n0.078552 0.458556 0.594493 Pb\n0.786301 0.599694 0.865529 Pb\n0.822023 0.929425 0.131040 Pb\n0.844988 0.595267 0.227310 Pb\n0.578552 0.541444 0.905507 Pb\n0.896860 0.050031 0.254935 Pb\n0.697370 0.941527 0.273524 Pb\n0.511272 0.176542 0.102458 Pb\n0.494114 0.798088 0.724284 Pb\n0.197370 0.058473 0.226476 Pb\n0.690417 0.791354 0.939731 Pb\n0.309583 0.208646 0.060269 Pb\n0.655012 0.595267 0.727310 Pb\n0.809583 0.791354 0.439731 Pb\n0.505886 0.201912 0.275716 Pb\n0.344988 0.404733 0.272690 Pb\n0.103140 0.949969 0.745065 Pb\n0.155012 0.404733 0.772690 Pb\n0.488728 0.823458 0.897542 Pb\n0.190417 0.208646 0.560269 Pb\n",
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"formula_full": "Cs16 Pb36",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:47:28.305040Z",
"structure_string": "Ba2 Nb2 S6\n1.0\n3.476144 -6.020859 0.000000\n3.476144 6.020859 0.000000\n0.000000 0.000000 5.749034\nBa Nb S\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.829226 0.170774 0.750000 S\n0.658452 0.829226 0.250000 S\n0.170774 0.341548 0.250000 S\n0.829226 0.658452 0.750000 S\n0.341548 0.170774 0.750000 S\n0.170774 0.829226 0.250000 S\n",
"nsites": 10,
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"volume": 240.64735266008498,
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"formula_full": "Ba2 Nb2 S6",
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"formula_anonymous": "ABC3",
"energy": -66.33025909,
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"updated_at": "2021-11-28T01:38:10.654000Z",
"spacegroup": 194
},
{
"id": "mp-1215831",
"created_at": "2022-09-04T14:47:28.306319Z",
"structure_string": "Yb4 Gd4 S12\n1.0\n4.102368 0.000000 0.000000\n0.000000 7.308395 0.000000\n0.000000 0.000000 15.075395\nYb Gd S\n4 4 12\ndirect\n0.250000 0.155233 0.781847 Yb\n0.250000 0.655233 0.718153 Yb\n0.750000 0.844767 0.218153 Yb\n0.750000 0.344767 0.281847 Yb\n0.250000 0.763603 0.463367 Gd\n0.250000 0.263603 0.036633 Gd\n0.750000 0.236397 0.536633 Gd\n0.750000 0.736397 0.963367 Gd\n0.250000 0.027020 0.600538 S\n0.250000 0.527020 0.899462 S\n0.750000 0.972980 0.399462 S\n0.750000 0.472980 0.100538 S\n0.250000 0.123558 0.211193 S\n0.250000 0.623558 0.288807 S\n0.750000 0.876442 0.788807 S\n0.750000 0.376442 0.711193 S\n0.250000 0.377691 0.421651 S\n0.250000 0.877691 0.078349 S\n0.750000 0.622309 0.578349 S\n0.750000 0.122309 0.921651 S\n",
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"formula_full": "Yb4 Gd4 S12",
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{
"id": "mp-1174316",
"created_at": "2022-09-04T14:47:28.313573Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.997864 0.000000 0.000000\n-1.039192 9.721411 0.000000\n-0.748761 -4.426552 8.881483\nLi Mn O\n8 6 14\ndirect\n0.854526 0.727744 0.940003 Li\n0.145474 0.272256 0.059997 Li\n0.442369 0.861155 0.205703 Li\n0.709366 0.426115 0.357430 Li\n0.000000 0.000000 0.500000 Li\n0.290634 0.573885 0.642570 Li\n0.557631 0.138845 0.794297 Li\n0.500000 0.000000 0.000000 Li\n0.925779 0.864141 0.725183 Mn\n0.074221 0.135859 0.274817 Mn\n0.215356 0.428147 0.855963 Mn\n0.784644 0.571853 0.144037 Mn\n0.348069 0.712017 0.431281 Mn\n0.651931 0.287983 0.568719 Mn\n0.421974 0.797088 0.807042 O\n0.648089 0.366935 0.969341 O\n0.963545 0.941703 0.121833 O\n0.217603 0.508894 0.253910 O\n0.572144 0.085951 0.385463 O\n0.791655 0.655917 0.542223 O\n0.082829 0.223557 0.677324 O\n0.351911 0.633065 0.030659 O\n0.578026 0.202912 0.192958 O\n0.917171 0.776443 0.322676 O\n0.208345 0.344083 0.457777 O\n0.427856 0.914049 0.614537 O\n0.782397 0.491106 0.746090 O\n0.036455 0.058297 0.878167 O\n",
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"elements": [
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"density_atomic": 0.10817609775029724,
"volume": 258.8372161901455,
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"formula_full": "Li8 Mn6 O14",
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"formula_anonymous": "A3B4C7",
"energy": -198.89485949,
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"updated_at": "2021-11-28T01:38:10.136000Z",
"spacegroup": 2
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{
"id": "mp-669331",
"created_at": "2022-09-04T14:47:28.339921Z",
"structure_string": "Ca12 Y8 Ge12 O48\n1.0\n-6.478803 6.478803 6.478803\n6.478803 -6.478803 6.478803\n6.478803 6.478803 -6.478803\nCa Y Ge O\n12 8 12 48\ndirect\n0.375000 0.125000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.250000 0.375000 0.125000 Ca\n0.625000 0.875000 0.750000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.875000 0.625000 0.250000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.875000 0.250000 0.125000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.750000 0.375000 0.625000 Ge\n0.375000 0.625000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.125000 0.875000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.125000 0.875000 Ge\n0.625000 0.750000 0.375000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.250000 0.625000 Ge\n0.716999 0.696569 0.091779 O\n0.874780 0.979570 0.783001 O\n0.696569 0.091779 0.716999 O\n0.908221 0.283001 0.303431 O\n0.408221 0.104790 0.625220 O\n0.395210 0.091779 0.874780 O\n0.803431 0.783001 0.408221 O\n0.020430 0.303431 0.895210 O\n0.196569 0.216999 0.591779 O\n0.395210 0.803431 0.520430 O\n0.908221 0.125220 0.604790 O\n0.303431 0.908221 0.283001 O\n0.874780 0.395210 0.091779 O\n0.520430 0.395210 0.803431 O\n0.604790 0.908221 0.125220 O\n0.520430 0.625220 0.716999 O\n0.216999 0.591779 0.196569 O\n0.374780 0.283001 0.479570 O\n0.895210 0.020430 0.303431 O\n0.374780 0.591779 0.895210 O\n0.479570 0.374780 0.283001 O\n0.104790 0.979570 0.696569 O\n0.479570 0.604790 0.196569 O\n0.408221 0.803431 0.783001 O\n0.979570 0.783001 0.874780 O\n0.716999 0.520430 0.625220 O\n0.091779 0.716999 0.696569 O\n0.196569 0.479570 0.604790 O\n0.625220 0.408221 0.104790 O\n0.125220 0.604790 0.908221 O\n0.625220 0.716999 0.520430 O\n0.803431 0.520430 0.395210 O\n0.216999 0.125220 0.020430 O\n0.303431 0.895210 0.020430 O\n0.020430 0.216999 0.125220 O\n0.783001 0.408221 0.803431 O\n0.591779 0.895210 0.374780 O\n0.283001 0.479570 0.374780 O\n0.783001 0.874780 0.979570 O\n0.696569 0.104790 0.979570 O\n0.104790 0.625220 0.408221 O\n0.125220 0.020430 0.216999 O\n0.604790 0.196569 0.479570 O\n0.091779 0.874780 0.395210 O\n0.979570 0.696569 0.104790 O\n0.591779 0.196569 0.216999 O\n0.283001 0.303431 0.908221 O\n0.895210 0.374780 0.591779 O\n",
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"formula_full": "Ca12 Y8 Ge12 O48",
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{
"id": "mp-38162",
"created_at": "2022-09-04T14:47:28.352811Z",
"structure_string": "Sm5 Cu1 Se8\n1.0\n-4.361793 4.361793 4.490862\n4.361793 -4.361793 4.490862\n4.361793 4.361793 -4.490862\nSm Cu Se\n5 1 8\ndirect\n0.366740 0.988972 0.117524 Sm\n0.011028 0.128552 0.377768 Sm\n0.871448 0.249216 0.882476 Sm\n0.500000 0.500000 0.000000 Sm\n0.750784 0.633260 0.622232 Sm\n0.250000 0.750000 0.500000 Cu\n0.269469 0.398302 0.259775 Se\n0.138527 0.009694 0.740225 Se\n0.490896 0.249465 0.606996 Se\n0.116100 0.509104 0.758569 Se\n0.750535 0.357530 0.241431 Se\n0.601698 0.861473 0.871167 Se\n0.990306 0.730531 0.128833 Se\n0.642470 0.883900 0.393004 Se\n",
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"formula_full": "Sm5 Cu1 Se8",
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"spacegroup": 82
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{
"id": "mp-1094473",
"created_at": "2022-09-04T14:47:28.355517Z",
"structure_string": "Mg5 Zn1\n1.0\n2.673711 -4.631003 0.000000\n2.673711 4.631003 0.000000\n0.000000 0.000000 5.134843\nMg Zn\n5 1\ndirect\n0.000000 0.672018 0.500000 Mg\n0.672018 0.000000 0.500000 Mg\n0.327982 0.327982 0.500000 Mg\n0.666667 0.333333 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "mp-804062",
"created_at": "2022-09-04T14:47:28.361129Z",
"structure_string": "Li4 Mn3 V1 O8\n1.0\n5.936260 0.000000 0.000000\n-0.044064 5.955231 0.000000\n-2.859761 -2.980365 4.349812\nLi Mn V O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.728022 0.744647 0.509210 O\n0.260284 0.745413 0.036701 O\n0.752978 0.213693 0.517910 O\n0.271978 0.255353 0.490790 O\n0.213178 0.272834 0.979876 O\n0.739716 0.254587 0.963299 O\n0.247022 0.786307 0.482090 O\n0.786822 0.727166 0.020124 O\n",
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"formula_full": "Li4 Mn3 V1 O8",
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{
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"structure_string": "Mg18 Si10\n1.0\n3.589336 -6.216912 0.000000\n3.589336 6.216912 0.000000\n0.000000 0.000000 12.293318\nMg Si\n18 10\ndirect\n0.594487 0.679080 0.583126 Mg\n0.915407 0.594487 0.083126 Mg\n0.679080 0.084593 0.083126 Mg\n0.320920 0.915407 0.583126 Mg\n0.084593 0.405513 0.583126 Mg\n0.405513 0.320920 0.083126 Mg\n0.405513 0.320920 0.416874 Mg\n0.084593 0.405513 0.916874 Mg\n0.320920 0.915407 0.916874 Mg\n0.679080 0.084593 0.416874 Mg\n0.915407 0.594487 0.416874 Mg\n0.594487 0.679080 0.916874 Mg\n0.653714 0.725971 0.250000 Mg\n0.927743 0.653714 0.750000 Mg\n0.725971 0.072257 0.750000 Mg\n0.274029 0.927743 0.250000 Mg\n0.072257 0.346286 0.250000 Mg\n0.346286 0.274029 0.750000 Mg\n0.000000 0.000000 0.398098 Si\n0.000000 0.000000 0.898098 Si\n0.000000 0.000000 0.601902 Si\n0.000000 0.000000 0.101902 Si\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n0.333333 0.666667 0.088024 Si\n0.666667 0.333333 0.588024 Si\n0.666667 0.333333 0.911976 Si\n0.333333 0.666667 0.411976 Si\n",
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