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{
"id": "mp-9391",
"created_at": "2022-09-04T14:45:41.179606Z",
"structure_string": "Ta2 Ni4 Te6\n1.0\n3.716157 0.000000 0.000000\n0.000000 7.860205 0.000000\n0.000000 3.656863 9.878611\nTa Ni Te\n2 4 6\ndirect\n0.250000 0.788284 0.699297 Ta\n0.750000 0.211716 0.300703 Ta\n0.250000 0.404647 0.091909 Ni\n0.750000 0.595353 0.908091 Ni\n0.750000 0.037838 0.565667 Ni\n0.250000 0.962162 0.434333 Ni\n0.750000 0.942893 0.826415 Te\n0.250000 0.057107 0.173585 Te\n0.750000 0.576875 0.158015 Te\n0.250000 0.423125 0.841985 Te\n0.250000 0.276216 0.492374 Te\n0.750000 0.723784 0.507626 Te\n",
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{
"id": "mp-754388",
"created_at": "2022-09-04T14:45:41.226227Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n20.978552 0.000000 0.000000\n0.000000 6.081894 0.000000\n0.000000 0.003045 10.098074\nBa Sr I\n4 4 16\ndirect\n0.865443 0.185335 0.755043 Ba\n0.634557 0.185335 0.255043 Ba\n0.365443 0.814665 0.744957 Ba\n0.134557 0.814665 0.244957 Ba\n0.153638 0.294924 0.755493 Sr\n0.346362 0.294924 0.255493 Sr\n0.653638 0.705076 0.744507 Sr\n0.846362 0.705076 0.244507 Sr\n0.697903 0.204607 0.781711 I\n0.397560 0.308274 0.559911 I\n0.305283 0.300694 0.917208 I\n0.802097 0.204607 0.281711 I\n0.012737 0.254794 0.648481 I\n0.102440 0.308274 0.059911 I\n0.194717 0.300694 0.417208 I\n0.487263 0.254794 0.148481 I\n0.512737 0.745206 0.851519 I\n0.805283 0.699306 0.582792 I\n0.897560 0.691726 0.940089 I\n0.987263 0.745206 0.351519 I\n0.197903 0.795393 0.718289 I\n0.694717 0.699306 0.082792 I\n0.602440 0.691726 0.440089 I\n0.302097 0.795393 0.218289 I\n",
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"formula_full": "Ba4 Sr4 I16",
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"spacegroup": 14
},
{
"id": "mp-1200754",
"created_at": "2022-09-04T14:45:41.226800Z",
"structure_string": "Nd4 In21 Pd10\n1.0\n2.269163 11.686947 0.000000\n-2.269163 11.686947 0.000000\n0.000000 9.731331 14.531552\nNd In Pd\n4 21 10\ndirect\n0.229729 0.229729 0.673843 Nd\n0.770271 0.770271 0.326157 Nd\n0.878222 0.878222 0.833065 Nd\n0.121778 0.121778 0.166935 Nd\n0.500000 0.500000 0.000000 In\n0.115147 0.115147 0.949316 In\n0.884853 0.884853 0.050684 In\n0.457852 0.457852 0.867759 In\n0.542148 0.542148 0.132241 In\n0.063965 0.063965 0.702866 In\n0.936035 0.936035 0.297134 In\n0.368553 0.368553 0.700042 In\n0.631447 0.631447 0.299958 In\n0.989138 0.989138 0.593897 In\n0.010862 0.010862 0.406103 In\n0.748979 0.748979 0.794565 In\n0.251021 0.251021 0.205435 In\n0.615830 0.615830 0.795723 In\n0.384170 0.384170 0.204277 In\n0.601453 0.601453 0.503715 In\n0.398547 0.398547 0.496285 In\n0.201895 0.201895 0.495553 In\n0.798105 0.798105 0.504447 In\n0.701080 0.701080 0.999463 In\n0.298920 0.298920 0.000537 In\n0.250142 0.250142 0.885378 Pd\n0.749858 0.749858 0.114622 Pd\n0.025211 0.025211 0.887926 Pd\n0.974789 0.974789 0.112074 Pd\n0.653677 0.653677 0.614143 Pd\n0.346323 0.346323 0.385857 Pd\n0.861980 0.861980 0.607259 Pd\n0.138020 0.138020 0.392741 Pd\n0.494182 0.494182 0.687377 Pd\n0.505818 0.505818 0.312623 Pd\n",
"nsites": 35,
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"elements": [
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"density": 8.730655520362113,
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"volume": 770.741535808659,
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"formula_full": "Nd4 In21 Pd10",
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"energy": -147.22328666,
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"spacegroup": 12
},
{
"id": "mp-1189956",
"created_at": "2022-09-04T14:45:41.260088Z",
"structure_string": "Ba2 Mn2 O2 F10\n1.0\n8.077134 0.000000 0.000000\n0.000000 5.623929 0.000000\n0.000000 2.308295 5.872215\nBa Mn O F\n2 2 2 10\ndirect\n0.250000 0.906953 0.377155 Ba\n0.750000 0.093047 0.622845 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.329922 0.574825 O\n0.750000 0.670078 0.425175 O\n0.250000 0.390262 0.034600 F\n0.750000 0.609738 0.965400 F\n0.036358 0.704627 0.172337 F\n0.536358 0.295373 0.827663 F\n0.963642 0.295373 0.827663 F\n0.463642 0.704627 0.172337 F\n0.031813 0.788553 0.723188 F\n0.531813 0.211447 0.276812 F\n0.968187 0.211447 0.276812 F\n0.468187 0.788553 0.723188 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "Ba-F-Mn-O",
"density": 3.7756357566999688,
"density_atomic": 0.059981996540397244,
"volume": 266.7467060591117,
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"formula_full": "Ba2 Mn2 O2 F10",
"formula_reduced": "BaMnOF5",
"formula_anonymous": "ABCD5",
"energy": -94.7710707,
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"updated_at": "2021-11-28T01:37:17.871000Z",
"spacegroup": 11
},
{
"id": "mp-1191229",
"created_at": "2022-09-04T14:45:40.783285Z",
"structure_string": "Dy6 Ga2 Fe2 Se14\n1.0\n0.000000 0.000000 -6.418065\n-4.991572 -8.625832 0.000000\n-4.997002 8.628986 0.000000\nDy Ga Fe Se\n6 2 2 14\ndirect\n0.821437 0.157487 0.785424 Dy\n0.821884 0.214654 0.372481 Dy\n0.821792 0.627583 0.841930 Dy\n0.321437 0.842513 0.214576 Dy\n0.321884 0.785346 0.627519 Dy\n0.321792 0.372417 0.158070 Dy\n0.898189 0.666657 0.333316 Ga\n0.398189 0.333343 0.666684 Ga\n0.492627 0.000017 0.999773 Fe\n0.992627 0.999983 0.000227 Fe\n0.553400 0.437827 0.919769 Se\n0.553316 0.080158 0.518577 Se\n0.553756 0.481935 0.561942 Se\n0.053400 0.562173 0.080231 Se\n0.053316 0.919842 0.481423 Se\n0.053756 0.518065 0.438058 Se\n0.523878 0.666659 0.333116 Se\n0.023878 0.333341 0.666884 Se\n0.736787 0.869503 0.768605 Se\n0.736674 0.229989 0.100125 Se\n0.736860 0.900112 0.129068 Se\n0.236787 0.130497 0.231395 Se\n0.236674 0.770011 0.899875 Se\n0.236860 0.099888 0.870932 Se\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Dy-Fe-Ga-Se",
"density": 7.000204495669273,
"density_atomic": 0.04339336157477015,
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"formula_full": "Dy6 Ga2 Fe2 Se14",
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"updated_at": "2021-11-28T01:37:11.681000Z",
"spacegroup": 173
},
{
"id": "mp-1228399",
"created_at": "2022-09-04T14:45:40.986562Z",
"structure_string": "Ba2 Sr1 V2 O8\n1.0\n7.252280 -2.923988 0.000000\n7.252280 2.923988 0.000000\n6.073382 0.000000 4.925374\nBa Sr V O\n2 1 2 8\ndirect\n0.203916 0.203916 0.203916 Ba\n0.000231 0.000231 0.000231 Ba\n0.795020 0.795020 0.795020 Sr\n0.592746 0.592746 0.592746 V\n0.408070 0.408070 0.408070 V\n0.675307 0.675307 0.675307 O\n0.326617 0.326617 0.326617 O\n0.239759 0.726211 0.726211 O\n0.726211 0.726211 0.239759 O\n0.726211 0.239759 0.726211 O\n0.761144 0.272384 0.272384 O\n0.272384 0.272384 0.761144 O\n0.272384 0.761144 0.272384 O\n",
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"formula_full": "Ba2 Sr1 V2 O8",
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"energy": -102.39596843,
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"spacegroup": 160
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{
"id": "mp-1183533",
"created_at": "2022-09-04T14:45:41.022182Z",
"structure_string": "Ca3 U1\n1.0\n0.000000 4.213333 4.213333\n4.213333 0.000000 4.213333\n4.213333 4.213333 0.000000\nCa U\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 U\n",
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"spacegroup": 225
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{
"id": "mp-1211002",
"created_at": "2022-09-04T14:45:41.032675Z",
"structure_string": "Li4 Ti12 Zn8 O32\n1.0\n8.487338 0.000000 0.000000\n0.000000 8.487338 0.000000\n0.000000 0.000000 8.487338\nLi Ti Zn O\n4 12 8 32\ndirect\n0.375000 0.375000 0.375000 Li\n0.125000 0.625000 0.875000 Li\n0.625000 0.875000 0.125000 Li\n0.875000 0.125000 0.625000 Li\n0.125000 0.130336 0.380336 Ti\n0.375000 0.869664 0.880336 Ti\n0.875000 0.630336 0.119664 Ti\n0.380336 0.125000 0.130336 Ti\n0.880336 0.375000 0.869664 Ti\n0.625000 0.369664 0.619664 Ti\n0.619664 0.625000 0.369664 Ti\n0.119664 0.875000 0.630336 Ti\n0.130336 0.380336 0.125000 Ti\n0.630336 0.119664 0.875000 Ti\n0.369664 0.619664 0.625000 Ti\n0.869664 0.880336 0.375000 Ti\n0.749235 0.749235 0.749235 Zn\n0.750765 0.250765 0.249235 Zn\n0.250765 0.249235 0.750765 Zn\n0.499235 0.999235 0.500765 Zn\n0.249235 0.750765 0.250765 Zn\n0.000765 0.000765 0.000765 Zn\n0.999235 0.500765 0.499235 Zn\n0.500765 0.499235 0.999235 Zn\n0.136587 0.136587 0.136587 O\n0.363413 0.863413 0.636587 O\n0.863413 0.636587 0.363413 O\n0.886587 0.386587 0.113413 O\n0.636587 0.363413 0.863413 O\n0.613413 0.613413 0.613413 O\n0.386587 0.113413 0.886587 O\n0.113413 0.886587 0.386587 O\n0.123473 0.358653 0.360943 O\n0.376527 0.641347 0.860943 O\n0.876527 0.858653 0.139057 O\n0.360943 0.123473 0.358653 O\n0.108653 0.373473 0.889057 O\n0.623473 0.141347 0.639057 O\n0.860943 0.376527 0.641347 O\n0.391347 0.626527 0.389057 O\n0.139057 0.876527 0.858653 O\n0.608653 0.126527 0.110943 O\n0.639057 0.623473 0.141347 O\n0.891347 0.873473 0.610943 O\n0.358653 0.360943 0.123473 O\n0.873473 0.610943 0.891347 O\n0.858653 0.139057 0.876527 O\n0.626527 0.389057 0.391347 O\n0.141347 0.639057 0.623473 O\n0.373473 0.889057 0.108653 O\n0.641347 0.860943 0.376527 O\n0.126527 0.110943 0.608653 O\n0.889057 0.108653 0.373473 O\n0.389057 0.391347 0.626527 O\n0.610943 0.891347 0.873473 O\n0.110943 0.608653 0.126527 O\n",
"nsites": 56,
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"volume": 611.3845977891709,
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"formula_full": "Li4 Ti12 Zn8 O32",
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{
"id": "mp-1074061",
"created_at": "2022-09-04T14:45:41.035984Z",
"structure_string": "Mg18 Si10\n1.0\n7.133619 0.000000 0.000000\n-3.488978 6.238119 0.000000\n-0.023833 -0.929429 12.461288\nMg Si\n18 10\ndirect\n0.567243 0.439201 0.352182 Mg\n0.890938 0.229297 0.353734 Mg\n0.107460 0.760110 0.355921 Mg\n0.540331 0.094316 0.515842 Mg\n0.790147 0.811483 0.183360 Mg\n0.786577 0.835454 0.511957 Mg\n0.823173 0.800587 0.859607 Mg\n0.569854 0.414638 0.023754 Mg\n0.198402 0.328005 0.877399 Mg\n0.153455 0.916212 0.658502 Mg\n0.411977 0.008318 0.877560 Mg\n0.814977 0.155222 0.019772 Mg\n0.943909 0.246667 0.659304 Mg\n0.067104 0.658615 0.010131 Mg\n0.534870 0.449472 0.676724 Mg\n0.248978 0.488477 0.178950 Mg\n0.289390 0.590740 0.525111 Mg\n0.464986 0.020710 0.181668 Mg\n0.148860 0.074258 0.040997 Si\n0.571465 0.863240 0.691357 Si\n0.206446 0.174960 0.496877 Si\n0.178712 0.125385 0.268796 Si\n0.786097 0.386278 0.843820 Si\n0.519502 0.809180 0.349460 Si\n0.484569 0.741383 0.016232 Si\n0.837413 0.440945 0.185874 Si\n0.871043 0.507908 0.518337 Si\n0.191985 0.629103 0.767019 Si\n",
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{
"id": "mp-644092",
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