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{
"id": "mp-754272",
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"structure_string": "Cs4 Ba4 O6\n1.0\n7.870424 0.000000 0.000000\n0.000000 7.677684 0.000000\n0.000000 3.562643 6.838766\nCs Ba O\n4 4 6\ndirect\n0.350551 0.076588 0.176313 Cs\n0.149449 0.576588 0.176313 Cs\n0.850551 0.423412 0.823687 Cs\n0.649449 0.923412 0.823687 Cs\n0.625830 0.438073 0.327965 Ba\n0.125830 0.061927 0.672035 Ba\n0.874170 0.938073 0.327965 Ba\n0.374170 0.561927 0.672035 Ba\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.910895 0.247759 0.390936 O\n0.410895 0.252241 0.609064 O\n0.589105 0.747759 0.390936 O\n0.089105 0.752241 0.609064 O\n",
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{
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"created_at": "2022-09-04T14:41:20.436685Z",
"structure_string": "Cu3 Ag3 P2 S8\n1.0\n6.294798 0.000000 0.000000\n0.009925 6.447459 0.000000\n0.020296 0.038037 7.739457\nCu Ag P S\n3 3 2 8\ndirect\n0.508803 0.675806 0.749934 Cu\n0.505082 0.684026 0.251542 Cu\n0.012071 0.327743 0.751403 Cu\n0.012444 0.321091 0.247826 Ag\n0.009214 0.842550 0.502901 Ag\n0.501429 0.152388 0.996344 Ag\n0.503466 0.182934 0.505713 P\n0.998968 0.815392 0.994370 P\n0.410304 0.868914 0.501900 S\n0.905546 0.122549 0.980316 S\n0.830078 0.197236 0.519507 S\n0.332766 0.787269 0.999067 S\n0.875565 0.655866 0.780236 S\n0.869373 0.687158 0.217814 S\n0.373574 0.340559 0.719279 S\n0.407317 0.338518 0.281847 S\n",
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"formula_full": "Cu3 Ag3 P2 S8",
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"spacegroup": 1
},
{
"id": "mp-1227452",
"created_at": "2022-09-04T14:41:20.443125Z",
"structure_string": "Ca8 Fe5 W3 O24\n1.0\n7.855291 0.000000 0.000000\n-0.212806 7.862020 0.000000\n-3.819155 -3.907121 7.782342\nCa Fe W O\n8 5 3 24\ndirect\n0.830062 0.377023 0.738529 Ca\n0.352459 0.897746 0.738145 Ca\n0.637511 0.604862 0.253192 Ca\n0.159972 0.088409 0.260769 Ca\n0.647541 0.102254 0.261855 Ca\n0.169938 0.622977 0.261471 Ca\n0.840028 0.911591 0.739231 Ca\n0.362489 0.395138 0.746808 Ca\n0.251400 0.750270 0.999457 Fe\n0.748600 0.249730 0.000543 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 W\n0.751919 0.752558 0.999849 W\n0.248081 0.247442 0.000151 W\n0.735959 0.431552 0.456122 O\n0.221665 0.935672 0.458572 O\n0.682280 0.489873 0.959271 O\n0.176444 0.984154 0.950279 O\n0.778335 0.064328 0.541428 O\n0.264041 0.568448 0.543878 O\n0.823556 0.015846 0.049721 O\n0.317720 0.510127 0.040729 O\n0.689453 0.660501 0.756976 O\n0.187091 0.158225 0.756756 O\n0.401971 0.926106 0.247171 O\n0.909434 0.441626 0.258859 O\n0.812909 0.841775 0.243244 O\n0.310547 0.339499 0.243024 O\n0.090566 0.558374 0.741141 O\n0.598029 0.073894 0.752829 O\n0.977067 0.762703 0.548647 O\n0.480235 0.279082 0.545828 O\n0.012081 0.725130 0.046973 O\n0.513295 0.228838 0.054210 O\n0.519765 0.720918 0.454172 O\n0.022933 0.237297 0.451353 O\n0.486705 0.771162 0.945790 O\n0.987919 0.274870 0.953027 O\n",
"nsites": 40,
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"elements": [
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"O"
],
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"density": 5.304580656757229,
"density_atomic": 0.08322489514488643,
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"formula_full": "Ca8 Fe5 W3 O24",
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"energy": -319.76981779,
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},
{
"id": "mp-1018946",
"created_at": "2022-09-04T14:41:20.451250Z",
"structure_string": "Pr2 Zn2 Ga2\n1.0\n2.254937 -3.905665 0.000000\n2.254937 3.905665 0.000000\n0.000000 0.000000 7.768240\nPr Zn Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
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"Zn",
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"density": 6.6999032028446015,
"density_atomic": 0.04384996160498864,
"volume": 136.83022243096795,
"volume_molar": 13.733514328356641,
"formula_full": "Pr2 Zn2 Ga2",
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"updated_at": "2021-11-28T01:35:15.785000Z",
"spacegroup": 194
},
{
"id": "mp-999289",
"created_at": "2022-09-04T14:41:20.453765Z",
"structure_string": "Pr1 Tl1 Se2\n1.0\n7.861332 -2.178148 0.000000\n7.861332 2.178148 0.000000\n7.257830 0.000000 3.724079\nPr Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Tl\n0.737088 0.737088 0.737088 Se\n0.262912 0.262912 0.262912 Se\n",
"nsites": 4,
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],
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"density": 6.551892693633183,
"density_atomic": 0.03136372136505367,
"volume": 127.53588623755951,
"volume_molar": 19.200976471848254,
"formula_full": "Pr1 Tl1 Se2",
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"updated_at": "2021-11-28T01:35:16.247000Z",
"spacegroup": 166
},
{
"id": "mp-1187452",
"created_at": "2022-09-04T14:41:20.461576Z",
"structure_string": "Th1 Pt3\n1.0\n4.241451 0.000000 0.000000\n0.000000 4.241451 0.000000\n0.000000 0.000000 4.241451\nTh Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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"elements": [
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"density": 17.786150061032053,
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"updated_at": "2021-11-28T01:35:10.515000Z",
"spacegroup": 221
},
{
"id": "mp-1212196",
"created_at": "2022-09-04T14:41:20.505091Z",
"structure_string": "Rb16 Nb16 Si16 O88\n1.0\n7.443055 0.000000 0.000000\n0.000000 7.443055 0.000000\n0.000000 -0.000000 39.713654\nRb Nb Si O\n16 16 16 88\ndirect\n0.034416 0.034416 0.375000 Rb\n0.965584 0.965584 0.875000 Rb\n0.965584 0.034416 0.625000 Rb\n0.034416 0.965584 0.125000 Rb\n0.019016 0.469381 0.073734 Rb\n0.980984 0.530619 0.573734 Rb\n0.530619 0.019016 0.323734 Rb\n0.980984 0.469381 0.926266 Rb\n0.469381 0.980984 0.823734 Rb\n0.019016 0.530619 0.426266 Rb\n0.469381 0.019016 0.676266 Rb\n0.530619 0.980984 0.176266 Rb\n0.500000 0.374168 0.000000 Rb\n0.500000 0.625832 0.500000 Rb\n0.625832 0.500000 0.250000 Rb\n0.374168 0.500000 0.750000 Rb\n0.275203 0.499822 0.161591 Nb\n0.724797 0.500178 0.661591 Nb\n0.500178 0.275203 0.411591 Nb\n0.724797 0.499822 0.838409 Nb\n0.499822 0.724797 0.911591 Nb\n0.275203 0.500178 0.338409 Nb\n0.499822 0.275203 0.588409 Nb\n0.500178 0.724797 0.088409 Nb\n0.500966 0.230255 0.093818 Nb\n0.499034 0.769745 0.593818 Nb\n0.769745 0.500966 0.343818 Nb\n0.499034 0.230255 0.906182 Nb\n0.230255 0.499034 0.843818 Nb\n0.500966 0.769745 0.406182 Nb\n0.230255 0.500966 0.656182 Nb\n0.769745 0.499034 0.156182 Nb\n0.004914 0.220198 0.209629 Si\n0.995086 0.779802 0.709629 Si\n0.779802 0.004914 0.459629 Si\n0.995086 0.220198 0.790371 Si\n0.220198 0.995086 0.959629 Si\n0.004914 0.779802 0.290371 Si\n0.220198 0.004914 0.540371 Si\n0.779802 0.995086 0.040371 Si\n0.004865 0.214000 0.291410 Si\n0.995135 0.786000 0.791410 Si\n0.786000 0.004865 0.541410 Si\n0.995135 0.214000 0.708590 Si\n0.214000 0.995135 0.041410 Si\n0.004865 0.786000 0.208590 Si\n0.214000 0.004865 0.458590 Si\n0.786000 0.995135 0.958590 Si\n0.296593 0.175704 0.058690 O\n0.703407 0.824296 0.558690 O\n0.824296 0.296593 0.308690 O\n0.703407 0.175704 0.941310 O\n0.175704 0.703407 0.808690 O\n0.296593 0.824296 0.441310 O\n0.175704 0.296593 0.691310 O\n0.824296 0.703407 0.191310 O\n0.323527 0.305472 0.127667 O\n0.676473 0.694528 0.627668 O\n0.694528 0.323527 0.377667 O\n0.676473 0.305472 0.872332 O\n0.305472 0.676473 0.877668 O\n0.323527 0.694528 0.372333 O\n0.305472 0.323527 0.622332 O\n0.694528 0.676473 0.122332 O\n0.007998 0.003782 0.200274 O\n0.992002 0.996218 0.700274 O\n0.996218 0.007998 0.450274 O\n0.992002 0.003782 0.799726 O\n0.003782 0.992002 0.950274 O\n0.007998 0.996218 0.299726 O\n0.003782 0.007998 0.549726 O\n0.996218 0.992002 0.049726 O\n0.242806 0.007754 0.000649 O\n0.757194 0.992246 0.500649 O\n0.992246 0.242806 0.250649 O\n0.757194 0.007754 0.999351 O\n0.007754 0.757194 0.750649 O\n0.242806 0.992246 0.499351 O\n0.007754 0.242806 0.749351 O\n0.992246 0.757194 0.249351 O\n0.693468 0.175795 0.056833 O\n0.306532 0.824205 0.556833 O\n0.824205 0.693468 0.306833 O\n0.306532 0.175795 0.943167 O\n0.175795 0.306532 0.806833 O\n0.693468 0.824205 0.443167 O\n0.175795 0.693468 0.693167 O\n0.824205 0.306532 0.193167 O\n0.694634 0.694634 0.375000 O\n0.305366 0.305366 0.875000 O\n0.305366 0.694634 0.625000 O\n0.694634 0.305366 0.125000 O\n0.494106 0.485725 0.072145 O\n0.505894 0.514275 0.572145 O\n0.514275 0.494106 0.322145 O\n0.505894 0.485725 0.927855 O\n0.485725 0.505894 0.822145 O\n0.494106 0.514275 0.427855 O\n0.485725 0.494106 0.677855 O\n0.514275 0.505894 0.177855 O\n0.322923 0.322923 0.375000 O\n0.677077 0.677077 0.875000 O\n0.677077 0.322923 0.625000 O\n0.322923 0.677077 0.125000 O\n0.392506 0.082438 0.247922 O\n0.607494 0.917562 0.747922 O\n0.917562 0.392506 0.497922 O\n0.607494 0.082438 0.752078 O\n0.082438 0.607494 0.997922 O\n0.392506 0.917562 0.252078 O\n0.082438 0.392506 0.502078 O\n0.917562 0.607494 0.002078 O\n0.188818 0.310103 0.195213 O\n0.811182 0.689897 0.695213 O\n0.689897 0.188818 0.445213 O\n0.811182 0.310103 0.804787 O\n0.310103 0.811182 0.945213 O\n0.188818 0.689897 0.304787 O\n0.310103 0.188818 0.554787 O\n0.689897 0.811182 0.054787 O\n0.012440 0.500893 0.143029 O\n0.987560 0.499107 0.643029 O\n0.499107 0.012440 0.393029 O\n0.987560 0.500893 0.856971 O\n0.500893 0.987560 0.893029 O\n0.012440 0.499107 0.356971 O\n0.500893 0.012440 0.606971 O\n0.499107 0.987560 0.106971 O\n0.188970 0.298050 0.307059 O\n0.811030 0.701950 0.807059 O\n0.701950 0.188970 0.557059 O\n0.811030 0.298050 0.692941 O\n0.298050 0.811030 0.057059 O\n0.188970 0.701950 0.192941 O\n0.298050 0.188970 0.442941 O\n0.701950 0.811030 0.942941 O\n",
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"formula_full": "Rb16 Nb16 Si16 O88",
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{
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"structure_string": "Lu2 O6\n1.0\n2.273859 -3.938440 0.000000\n2.273859 3.938440 0.000000\n0.000000 0.000000 4.585482\nLu O\n2 6\ndirect\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.177629 0.355257 0.250000 O\n0.644743 0.822371 0.250000 O\n0.177629 0.822371 0.250000 O\n0.822371 0.644743 0.750000 O\n0.355257 0.177629 0.750000 O\n0.822371 0.177629 0.750000 O\n",
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{
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"structure_string": "Pr1 Sm1 Zn2\n1.0\n0.000000 3.680897 3.680897\n3.680897 0.000000 3.680897\n3.680897 3.680897 0.000000\nPr Sm Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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{
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}