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{
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"results": [
{
"id": "mp-17478",
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"structure_string": "Ba8 Co4 O16\n1.0\n5.955565 0.000000 0.000000\n0.000000 7.700553 0.000000\n0.000000 0.000000 10.663870\nBa Co O\n8 4 16\ndirect\n0.250000 0.851768 0.425957 Ba\n0.750000 0.148232 0.574043 Ba\n0.250000 0.351768 0.074043 Ba\n0.750000 0.648232 0.925957 Ba\n0.250000 0.009225 0.809596 Ba\n0.750000 0.990775 0.190404 Ba\n0.250000 0.509225 0.690404 Ba\n0.750000 0.490775 0.309596 Ba\n0.250000 0.276159 0.422650 Co\n0.750000 0.723841 0.577350 Co\n0.250000 0.776159 0.077350 Co\n0.750000 0.223841 0.922650 Co\n0.497412 0.685007 0.147700 O\n0.997412 0.314993 0.852300 O\n0.002588 0.185007 0.352300 O\n0.502588 0.814993 0.647700 O\n0.502588 0.314993 0.852300 O\n0.002588 0.685007 0.147700 O\n0.997412 0.814993 0.647700 O\n0.497412 0.185007 0.352300 O\n0.250000 0.190665 0.582244 O\n0.750000 0.809335 0.417756 O\n0.250000 0.690665 0.917756 O\n0.750000 0.309335 0.082244 O\n0.750000 0.991934 0.918487 O\n0.250000 0.008066 0.081513 O\n0.750000 0.491934 0.581513 O\n0.250000 0.508066 0.418487 O\n",
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{
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"structure_string": "Nb6 Te8 Pb1\n1.0\n5.388765 -9.333615 0.000000\n5.388765 9.333615 0.000000\n0.000000 0.000000 3.674365\nNb Te Pb\n6 8 1\ndirect\n0.510706 0.613033 0.749159 Nb\n0.386967 0.897674 0.749159 Nb\n0.102326 0.489294 0.749159 Nb\n0.489294 0.386967 0.250841 Nb\n0.613033 0.102326 0.250841 Nb\n0.897674 0.510706 0.250841 Nb\n0.667222 0.938342 0.752292 Te\n0.061658 0.728881 0.752292 Te\n0.271119 0.332778 0.752292 Te\n0.332778 0.061658 0.247708 Te\n0.938342 0.271119 0.247708 Te\n0.728881 0.667222 0.247708 Te\n0.666667 0.333333 0.749990 Te\n0.333333 0.666667 0.250010 Te\n0.000000 0.000000 0.500000 Pb\n",
"nsites": 15,
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"elements": [
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"Te",
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"volume": 369.6165583352902,
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"formula_full": "Nb6 Te8 Pb1",
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"formula_anonymous": "AB6C8",
"energy": -98.68311471,
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},
{
"id": "mp-1096915",
"created_at": "2022-09-04T14:46:20.236845Z",
"structure_string": "Cs1\n1.0\n4.338132 3.019011 0.000000\n-4.338132 3.019011 0.000000\n0.000000 2.574936 4.413887\nCs\n1\ndirect\n0.000000 0.000000 0.500000 Cs\n",
"nsites": 1,
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"elements": [
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"spacegroup": 12
},
{
"id": "mp-971857",
"created_at": "2022-09-04T14:46:20.241324Z",
"structure_string": "Zn3 C1\n1.0\n3.707000 0.000000 0.000000\n0.000000 3.707000 0.000000\n0.000000 0.000000 3.707000\nZn C\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density": 6.787982245108162,
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"spacegroup": 221
},
{
"id": "mp-1208522",
"created_at": "2022-09-04T14:46:19.965884Z",
"structure_string": "Tb12 Tl4 F40\n1.0\n-4.169773 -7.222258 0.000000\n-4.169773 7.222258 0.000000\n0.000000 0.000000 -13.599566\nTb Tl F\n12 4 40\ndirect\n0.173989 0.347978 0.726712 Tb\n0.173989 0.826011 0.726712 Tb\n0.826011 0.652022 0.226712 Tb\n0.652022 0.826011 0.726712 Tb\n0.826011 0.173989 0.226712 Tb\n0.347978 0.173989 0.226712 Tb\n0.505891 0.011782 0.985104 Tb\n0.505891 0.494109 0.985104 Tb\n0.494109 0.988218 0.485104 Tb\n0.988218 0.494109 0.985104 Tb\n0.494109 0.505891 0.485104 Tb\n0.011782 0.505891 0.485104 Tb\n0.666667 0.333333 0.731482 Tl\n0.333333 0.666667 0.231482 Tl\n0.000000 0.000000 0.993618 Tl\n0.000000 0.000000 0.493618 Tl\n0.185504 0.371007 0.549494 F\n0.185504 0.814496 0.549494 F\n0.814496 0.628993 0.049494 F\n0.628993 0.814496 0.549494 F\n0.814496 0.185504 0.049494 F\n0.371007 0.185504 0.049494 F\n0.666667 0.333333 0.940761 F\n0.333333 0.666667 0.440761 F\n0.666667 0.333333 0.274548 F\n0.333333 0.666667 0.774548 F\n0.776817 0.553634 0.520183 F\n0.776817 0.223183 0.520183 F\n0.223183 0.446366 0.020183 F\n0.446366 0.223183 0.520183 F\n0.223183 0.776817 0.020183 F\n0.553634 0.776817 0.020183 F\n0.891195 0.782389 0.691397 F\n0.891195 0.108805 0.691397 F\n0.108805 0.217611 0.191397 F\n0.217611 0.108805 0.691397 F\n0.108805 0.891195 0.191397 F\n0.782389 0.891195 0.191397 F\n0.660200 0.663447 0.854377 F\n0.003247 0.339800 0.854377 F\n0.339800 0.336553 0.354377 F\n0.003247 0.663447 0.854377 F\n0.336553 0.996753 0.854377 F\n0.996753 0.660200 0.354377 F\n0.336553 0.339800 0.854377 F\n0.996753 0.336553 0.354377 F\n0.663447 0.003247 0.354377 F\n0.663447 0.660200 0.354377 F\n0.660200 0.996753 0.854377 F\n0.339800 0.003247 0.354377 F\n0.477989 0.955977 0.659853 F\n0.477989 0.522011 0.659853 F\n0.522011 0.044023 0.159853 F\n0.044023 0.522011 0.659853 F\n0.522011 0.477989 0.159853 F\n0.955977 0.477989 0.159853 F\n",
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"elements": [
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"density": 7.064123353152852,
"density_atomic": 0.06836716492526528,
"volume": 819.1066583090832,
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"formula_full": "Tb12 Tl4 F40",
"formula_reduced": "Tb3TlF10",
"formula_anonymous": "AB3C10",
"energy": -373.206565,
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"updated_at": "2021-11-28T01:37:22.765000Z",
"spacegroup": 186
},
{
"id": "mp-759220",
"created_at": "2022-09-04T14:46:19.967924Z",
"structure_string": "Li16 Mn8 P8 O32 F8\n1.0\n5.136721 0.000000 0.000000\n0.000000 11.530002 0.000000\n0.000000 0.000000 13.240813\nLi Mn P O F\n16 8 8 32 8\ndirect\n0.217513 0.178273 0.237466 Li\n0.217513 0.678273 0.762534 Li\n0.219724 0.396834 0.636129 Li\n0.219724 0.896834 0.363871 Li\n0.280276 0.396834 0.136129 Li\n0.280276 0.896834 0.863871 Li\n0.282487 0.678273 0.262534 Li\n0.282487 0.178273 0.737466 Li\n0.717513 0.821727 0.262534 Li\n0.717513 0.321727 0.737466 Li\n0.719724 0.103166 0.136129 Li\n0.719724 0.603166 0.863871 Li\n0.780276 0.603166 0.363871 Li\n0.780276 0.103166 0.636129 Li\n0.782487 0.821727 0.762534 Li\n0.782487 0.321727 0.237466 Li\n0.229282 0.164361 0.505918 Mn\n0.229282 0.664361 0.494082 Mn\n0.270718 0.664361 0.994082 Mn\n0.270718 0.164361 0.005918 Mn\n0.729282 0.335639 0.005918 Mn\n0.729282 0.835639 0.994082 Mn\n0.770718 0.335639 0.505918 Mn\n0.770718 0.835639 0.494082 Mn\n0.209086 0.915018 0.129578 P\n0.209086 0.415018 0.870422 P\n0.290914 0.415018 0.370422 P\n0.290914 0.915018 0.629578 P\n0.709086 0.084982 0.370422 P\n0.709086 0.584982 0.629578 P\n0.790914 0.584982 0.129578 P\n0.790914 0.084982 0.870422 P\n0.096607 0.591904 0.125772 O\n0.096607 0.091904 0.874228 O\n0.184128 0.355294 0.469292 O\n0.184128 0.855294 0.530708 O\n0.180655 0.353932 0.277105 O\n0.180655 0.853932 0.722895 O\n0.204764 0.044107 0.628236 O\n0.204764 0.544107 0.371764 O\n0.295236 0.044107 0.128236 O\n0.295236 0.544107 0.871764 O\n0.319345 0.853932 0.222895 O\n0.319345 0.353932 0.777105 O\n0.315872 0.855294 0.030708 O\n0.315872 0.355294 0.969292 O\n0.403393 0.091904 0.374228 O\n0.403393 0.591904 0.625772 O\n0.596607 0.908096 0.625772 O\n0.596607 0.408096 0.374228 O\n0.684128 0.644706 0.030708 O\n0.684128 0.144706 0.969292 O\n0.680655 0.646068 0.222895 O\n0.680655 0.146068 0.777105 O\n0.704764 0.455893 0.128236 O\n0.704764 0.955893 0.871764 O\n0.795236 0.955893 0.371764 O\n0.795236 0.455893 0.628236 O\n0.819345 0.146068 0.277105 O\n0.819345 0.646068 0.722895 O\n0.815872 0.144706 0.469292 O\n0.815872 0.644706 0.530708 O\n0.903393 0.908096 0.125772 O\n0.903393 0.408096 0.874228 O\n0.000000 0.250000 0.105959 F\n0.000000 0.250000 0.637224 F\n0.000000 0.750000 0.362776 F\n0.000000 0.750000 0.894041 F\n0.500000 0.250000 0.605959 F\n0.500000 0.250000 0.137224 F\n0.500000 0.750000 0.394041 F\n0.500000 0.750000 0.862776 F\n",
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"formula_full": "Li16 Mn8 P8 O32 F8",
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{
"id": "mp-1187412",
"created_at": "2022-09-04T14:46:19.971070Z",
"structure_string": "Th1 Ni2 H2\n1.0\n2.163717 -3.747668 0.000000\n2.163717 3.747668 0.000000\n0.000000 0.000000 3.543598\nTh Ni H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n0.666667 0.333333 0.000000 H\n0.333333 0.666667 0.000000 H\n",
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{
"id": "mp-1020622",
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"structure_string": "Sr2 Zr2 O6\n1.0\n5.842561 0.000000 0.000000\n0.000000 5.842561 0.000000\n0.000000 0.000000 4.224972\nSr Zr O\n2 2 6\ndirect\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.808462 0.691538 0.500000 O\n0.191538 0.308462 0.500000 O\n0.308462 0.808462 0.500000 O\n0.691538 0.191538 0.500000 O\n",
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{
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"elements": [
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"P",
"O"
],
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"density": 2.9919482760540115,
"density_atomic": 0.07383800776167934,
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"formula_full": "Li12 Mo12 P24 O96",
"formula_reduced": "LiMo(PO4)2",
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"updated_at": "2021-11-28T01:37:27.709000Z",
"spacegroup": 14
},
{
"id": "mp-1080073",
"created_at": "2022-09-04T14:46:19.980647Z",
"structure_string": "Mn4 Te4\n1.0\n4.221466 0.000000 0.000000\n0.000000 5.862998 0.000000\n0.000000 0.000000 7.260025\nMn Te\n4 4\ndirect\n0.250000 0.002357 0.744997 Mn\n0.250000 0.502357 0.755003 Mn\n0.750000 0.997643 0.255003 Mn\n0.750000 0.497643 0.244997 Mn\n0.250000 0.254555 0.416232 Te\n0.250000 0.754555 0.083768 Te\n0.750000 0.745445 0.583768 Te\n0.750000 0.245445 0.916232 Te\n",
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"formula_full": "Mn4 Te4",
"formula_reduced": "MnTe",
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},
{
"id": "mp-560904",
"created_at": "2022-09-04T14:46:19.989511Z",
"structure_string": "Cd2 Hg4 S2 O12\n1.0\n6.885308 0.000000 0.000000\n3.281711 6.604550 0.000000\n2.973203 0.992055 6.897217\nCd Hg S O\n2 4 2 12\ndirect\n0.669053 0.870236 0.775577 Cd\n0.330947 0.129764 0.224423 Cd\n0.157469 0.359717 0.783047 Hg\n0.340774 0.636500 0.217559 Hg\n0.659226 0.363500 0.782441 Hg\n0.842531 0.640283 0.216953 Hg\n0.207631 0.864423 0.694879 S\n0.792369 0.135577 0.305121 S\n0.030635 0.111263 0.177627 O\n0.969365 0.888737 0.822373 O\n0.548689 0.801633 0.136191 O\n0.341382 0.825070 0.827212 O\n0.451311 0.198367 0.863809 O\n0.795934 0.939212 0.438321 O\n0.850524 0.531263 0.733147 O\n0.204066 0.060788 0.561679 O\n0.149476 0.468737 0.266853 O\n0.690010 0.309315 0.415159 O\n0.309990 0.690685 0.584841 O\n0.658618 0.174930 0.172788 O\n",
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{
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"structure_string": "Pr2 Y6\n1.0\n3.671747 -6.359652 0.000000\n3.671747 6.359652 0.000000\n0.000000 0.000000 5.830120\nPr Y\n2 6\ndirect\n0.666667 0.333333 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.669020 0.834510 0.250000 Y\n0.165490 0.330980 0.250000 Y\n0.834510 0.165490 0.750000 Y\n0.834510 0.669020 0.750000 Y\n0.330980 0.165490 0.750000 Y\n0.165490 0.834510 0.250000 Y\n",
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"elements": [
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],
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"density": 4.971947430618571,
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]
}