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{
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{
"id": "mp-1232164",
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"structure_string": "Er2 Mg2 S6\n1.0\n6.007411 3.518859 0.000000\n-6.007411 3.518859 0.000000\n0.000000 2.975056 5.947491\nEr Mg S\n2 2 6\ndirect\n0.197556 0.197556 0.677688 Er\n0.802444 0.802444 0.322312 Er\n0.337899 0.662101 0.000000 Mg\n0.662101 0.337899 0.000000 Mg\n0.114466 0.777448 0.800393 S\n0.885534 0.222552 0.199607 S\n0.222552 0.885534 0.199607 S\n0.777448 0.114466 0.800393 S\n0.467669 0.467669 0.256961 S\n0.532331 0.532331 0.743039 S\n",
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{
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"structure_string": "K4 Ag4 C4 O12\n1.0\n-2.930722 2.969093 10.238903\n2.930722 -2.969093 10.238903\n2.930722 2.969093 -10.238903\nK Ag C O\n4 4 4 12\ndirect\n0.069717 0.319717 0.750000 K\n0.430283 0.180283 0.250000 K\n0.930283 0.680283 0.250000 K\n0.569717 0.819717 0.750000 K\n0.132970 0.250000 0.382970 Ag\n0.367030 0.750000 0.117030 Ag\n0.867030 0.750000 0.617030 Ag\n0.632970 0.250000 0.882970 Ag\n0.373147 0.623147 0.750000 C\n0.126853 0.876853 0.250000 C\n0.626853 0.376853 0.250000 C\n0.873147 0.123147 0.750000 C\n0.436003 0.686003 0.750000 O\n0.063997 0.813997 0.250000 O\n0.563997 0.313997 0.250000 O\n0.936003 0.186003 0.750000 O\n0.464099 0.441279 0.722011 O\n0.219268 0.742088 0.777989 O\n0.035901 0.757912 0.977181 O\n0.280732 0.058721 0.522819 O\n0.535901 0.558721 0.277989 O\n0.780732 0.257912 0.222011 O\n0.964099 0.242088 0.022819 O\n0.719268 0.941279 0.477181 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "K4 Ag4 C4 O12",
"formula_reduced": "KAgCO3",
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"spacegroup": 73
},
{
"id": "mp-1079306",
"created_at": "2022-09-04T14:45:36.631458Z",
"structure_string": "Sr6 Fe4 O10\n1.0\n3.393595 -4.078005 -0.000018\n0.000009 2.039056 10.616191\n-3.393596 -4.078006 -0.000023\nSr Fe O\n6 4 10\ndirect\n0.500000 0.000002 0.000000 Sr\n0.000001 0.000002 0.500001 Sr\n0.593694 0.374758 0.093691 Sr\n0.093691 0.374758 0.593694 Sr\n0.906307 0.625245 0.406310 Sr\n0.406310 0.625246 0.906307 Sr\n0.548260 0.193053 0.548257 Fe\n0.951741 0.806949 0.951743 Fe\n0.048252 0.193064 0.048271 Fe\n0.451736 0.806906 0.451721 Fe\n0.500002 0.000001 0.499999 O\n0.000000 0.000002 0.000001 O\n0.702017 0.808027 0.702013 O\n0.202015 0.808027 0.202019 O\n0.297984 0.191977 0.297985 O\n0.797987 0.191977 0.797986 O\n0.595759 0.383089 0.595762 O\n0.095760 0.383088 0.095760 O\n0.404241 0.616915 0.404241 O\n0.904241 0.616915 0.904239 O\n",
"nsites": 20,
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"elements": [
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"density": 5.137498482680337,
"density_atomic": 0.0680649944399131,
"volume": 293.836797675136,
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"formula_full": "Sr6 Fe4 O10",
"formula_reduced": "Sr3Fe2O5",
"formula_anonymous": "A2B3C5",
"energy": -141.08444202,
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"spacegroup": 65
},
{
"id": "mp-1214422",
"created_at": "2022-09-04T14:45:36.673141Z",
"structure_string": "Ba7 Br1 Cl1 F12\n1.0\n5.402894 -9.358087 0.000000\n5.402894 9.358087 0.000000\n0.000000 0.000000 4.249461\nBa Br Cl F\n7 1 1 12\ndirect\n0.288318 0.396575 0.500000 Ba\n0.603425 0.891743 0.500000 Ba\n0.108257 0.711682 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.410141 0.107258 0.000000 Ba\n0.892742 0.302883 0.000000 Ba\n0.697117 0.589859 0.000000 Ba\n0.333333 0.666667 0.000000 Br\n0.666667 0.333333 0.500000 Cl\n0.048811 0.436789 0.500000 F\n0.563211 0.612022 0.500000 F\n0.387978 0.951189 0.500000 F\n0.218147 0.117321 0.500000 F\n0.882679 0.100825 0.500000 F\n0.899175 0.781853 0.500000 F\n0.431348 0.367668 0.000000 F\n0.632332 0.063680 0.000000 F\n0.936320 0.568652 0.000000 F\n0.121603 0.274495 0.000000 F\n0.725505 0.847109 0.000000 F\n0.152891 0.878397 0.000000 F\n",
"nsites": 21,
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"elements": [
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"F"
],
"chemical_system": "Ba-Br-Cl-F",
"density": 5.0414798636548,
"density_atomic": 0.048869953490500086,
"volume": 429.7118883913451,
"volume_molar": 12.322787991133763,
"formula_full": "Ba7 Br1 Cl1 F12",
"formula_reduced": "Ba7BrClF12",
"formula_anonymous": "ABC7D12",
"energy": -122.99391908,
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"updated_at": "2021-11-28T01:37:10.453000Z",
"spacegroup": 174
},
{
"id": "mp-1402016",
"created_at": "2022-09-04T14:45:36.725518Z",
"structure_string": "Ca2 W3 O8\n1.0\n2.967371 5.922815 0.000000\n-2.967371 5.922815 0.000000\n0.000000 1.354796 4.840480\nCa W O\n2 3 8\ndirect\n0.724715 0.724715 0.329324 Ca\n0.275285 0.275285 0.670676 Ca\n0.000000 0.000000 0.500000 W\n0.771351 0.228649 0.000000 W\n0.228649 0.771351 0.000000 W\n0.409667 0.409667 0.913271 O\n0.590333 0.590333 0.086729 O\n0.874344 0.874344 0.914671 O\n0.125656 0.125656 0.085329 O\n0.345549 0.876034 0.611461 O\n0.876034 0.345549 0.611461 O\n0.123966 0.654451 0.388539 O\n0.654451 0.123966 0.388539 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ca-O-W",
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"volume": 170.1447062453438,
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"formula_full": "Ca2 W3 O8",
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"formula_anonymous": "A2B3C8",
"energy": -111.73378471,
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"spacegroup": 12
},
{
"id": "mp-554263",
"created_at": "2022-09-04T14:45:36.587748Z",
"structure_string": "Ca8 B4 Cl4 O12\n1.0\n8.753609 0.000000 0.000000\n0.000000 3.983749 0.000000\n0.000000 2.241865 12.314240\nCa B Cl O\n8 4 4 12\ndirect\n0.620861 0.670504 0.883442 Ca\n0.379139 0.329496 0.116558 Ca\n0.117989 0.706685 0.860469 Ca\n0.879139 0.670504 0.383442 Ca\n0.617989 0.293315 0.639531 Ca\n0.382011 0.706685 0.360469 Ca\n0.882011 0.293315 0.139531 Ca\n0.120861 0.329496 0.616558 Ca\n0.633591 0.710142 0.155702 B\n0.866409 0.710142 0.655702 B\n0.366409 0.289858 0.844298 B\n0.133591 0.289858 0.344298 B\n0.874807 0.200170 0.912854 Cl\n0.125193 0.799830 0.087146 Cl\n0.374807 0.799830 0.587146 Cl\n0.625193 0.200170 0.412854 Cl\n0.489565 0.801219 0.187622 O\n0.989565 0.198781 0.312378 O\n0.769594 0.775755 0.205170 O\n0.640992 0.519188 0.072495 O\n0.010435 0.801219 0.687622 O\n0.730406 0.775755 0.705170 O\n0.510435 0.198781 0.812378 O\n0.269594 0.224245 0.294830 O\n0.359008 0.480812 0.927505 O\n0.140992 0.480812 0.427505 O\n0.859008 0.519188 0.572495 O\n0.230406 0.224245 0.794830 O\n",
"nsites": 28,
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"elements": [
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"volume": 429.4244073906004,
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{
"id": "mp-752480",
"created_at": "2022-09-04T14:45:36.590597Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.837278 0.000000 0.000000\n0.473149 5.766256 0.000000\n0.479127 0.564748 7.909774\nMn O F\n6 4 8\ndirect\n0.515166 0.153351 0.832675 Mn\n0.500000 0.500000 0.500000 Mn\n0.484834 0.846649 0.167325 Mn\n0.000000 0.000000 0.500000 Mn\n0.018708 0.321966 0.158531 Mn\n0.981292 0.678034 0.841469 Mn\n0.687422 0.870396 0.942378 O\n0.698565 0.200007 0.602940 O\n0.301435 0.799993 0.397060 O\n0.312578 0.129604 0.057622 O\n0.812997 0.039657 0.272567 F\n0.804632 0.700266 0.601245 F\n0.804797 0.375389 0.934233 F\n0.703195 0.537794 0.257861 F\n0.296805 0.462206 0.742139 F\n0.195368 0.299734 0.398755 F\n0.195203 0.624611 0.065767 F\n0.187003 0.960343 0.727433 F\n",
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"formula_full": "Mn6 O4 F8",
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{
"id": "mp-1073851",
"created_at": "2022-09-04T14:45:36.621722Z",
"structure_string": "Mg6 Si6\n1.0\n1.894561 4.766502 0.000000\n-1.894561 4.766502 0.000000\n0.000000 3.457922 11.995375\nMg Si\n6 6\ndirect\n0.994939 0.994939 0.121282 Mg\n0.912379 0.912379 0.787807 Mg\n0.402252 0.402252 0.592080 Mg\n0.759910 0.759910 0.411101 Mg\n0.455727 0.455727 0.952284 Mg\n0.242936 0.242936 0.208736 Mg\n0.503481 0.503481 0.294752 Si\n0.654070 0.654070 0.720994 Si\n0.722303 0.722303 0.021245 Si\n0.188670 0.188670 0.881196 Si\n0.039326 0.039326 0.418609 Si\n0.123341 0.123341 0.590013 Si\n",
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"formula_full": "Mg6 Si6",
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{
"id": "mp-1214563",
"created_at": "2022-09-04T14:45:36.662491Z",
"structure_string": "Ba8 Na8 V8 F48\n1.0\n5.708865 0.000000 0.000000\n0.000000 10.043875 0.000000\n0.000000 0.000000 19.603915\nBa Na V F\n8 8 8 48\ndirect\n0.757328 0.366112 0.112978 Ba\n0.242672 0.866112 0.887022 Ba\n0.742672 0.366112 0.612978 Ba\n0.257328 0.866112 0.387022 Ba\n0.257508 0.003277 0.136315 Ba\n0.742492 0.503277 0.863685 Ba\n0.242492 0.003277 0.636315 Ba\n0.757508 0.503277 0.363685 Ba\n0.258571 0.637095 0.064082 Na\n0.741429 0.137095 0.935918 Na\n0.241429 0.637095 0.564082 Na\n0.758571 0.137095 0.435918 Na\n0.259612 0.229661 0.313061 Na\n0.740388 0.729661 0.686939 Na\n0.240388 0.229661 0.813061 Na\n0.759612 0.729661 0.186939 Na\n0.263059 0.262932 0.493868 V\n0.736941 0.762932 0.506132 V\n0.236941 0.262932 0.993868 V\n0.763059 0.762932 0.006132 V\n0.252920 0.604063 0.245292 V\n0.747080 0.104063 0.754708 V\n0.247080 0.604063 0.745292 V\n0.752920 0.104063 0.254708 V\n0.022249 0.173722 0.059101 F\n0.977751 0.673722 0.940899 F\n0.477751 0.173722 0.559101 F\n0.522249 0.673722 0.440899 F\n0.332676 0.116880 0.429137 F\n0.667324 0.616880 0.570863 F\n0.167324 0.116880 0.929137 F\n0.832676 0.616880 0.070863 F\n0.499812 0.161985 0.035831 F\n0.500188 0.661985 0.964169 F\n0.000188 0.161985 0.535831 F\n0.999812 0.661985 0.464169 F\n0.482276 0.539153 0.178834 F\n0.517724 0.039153 0.821166 F\n0.017724 0.539153 0.678834 F\n0.982276 0.039153 0.321166 F\n0.528708 0.193251 0.191583 F\n0.471292 0.693251 0.808417 F\n0.971292 0.193251 0.691583 F\n0.028708 0.693251 0.308417 F\n0.302461 0.460033 0.311695 F\n0.697539 0.960033 0.688305 F\n0.197539 0.460033 0.811695 F\n0.802461 0.960033 0.188305 F\n0.042941 0.327873 0.424503 F\n0.957059 0.827873 0.575497 F\n0.457059 0.327873 0.924503 F\n0.542941 0.827873 0.075497 F\n0.012256 0.203926 0.211083 F\n0.987744 0.703926 0.788917 F\n0.487744 0.203926 0.711083 F\n0.512256 0.703926 0.288917 F\n0.547748 0.354567 0.461194 F\n0.452252 0.854567 0.538806 F\n0.952252 0.354567 0.961194 F\n0.047748 0.854567 0.038806 F\n0.195719 0.750839 0.180511 F\n0.804281 0.250839 0.819489 F\n0.304281 0.750839 0.680511 F\n0.695719 0.250839 0.319489 F\n0.296256 0.406124 0.059896 F\n0.703744 0.906124 0.940104 F\n0.203744 0.406124 0.559896 F\n0.796256 0.906124 0.440104 F\n0.475324 0.014107 0.292461 F\n0.524676 0.514107 0.707539 F\n0.024676 0.014107 0.792461 F\n0.975324 0.514107 0.207539 F\n",
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{
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"formula_full": "La4 Sb4 Te4",
"formula_reduced": "LaSbTe",
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"spacegroup": 62
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{
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"formula_full": "Dy2 Fe8 Si4",
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{
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"structure_string": "In1\n1.0\n-1.915047 1.915047 1.915047\n1.915047 -1.915047 1.915047\n1.915047 1.915047 -1.915047\nIn\n1\ndirect\n0.000000 0.000000 0.000000 In\n",
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"total_magnetization": 6.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.153000Z",
"spacegroup": 229
}
]
}