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{
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"structure_string": "Li2 U2 N4\n1.0\n-2.184189 2.184189 5.552792\n2.184189 -2.184189 5.552792\n2.184189 2.184189 -5.552792\nLi U N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.540532 0.040532 0.500000 N\n0.790532 0.790532 0.000000 N\n0.959468 0.459468 0.500000 N\n0.209468 0.209468 0.000000 N\n",
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{
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{
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{
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"structure_string": "Na2 P2 N4\n1.0\n-2.497401 2.497401 3.537473\n2.497401 -2.497401 3.537473\n2.497401 2.497401 -3.537473\nNa P N\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.875000 0.000947 0.625947 N\n0.999053 0.625000 0.874053 N\n0.375000 0.249053 0.374053 N\n0.750947 0.125000 0.125947 N\n",
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{
"id": "mp-1190972",
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"structure_string": "In4 Pd17 Se4\n1.0\n-7.290786 7.290786 2.018420\n7.290786 -7.290786 2.018420\n7.290786 7.290786 -2.018420\nIn Pd Se\n4 17 4\ndirect\n0.338390 0.384456 0.722845 In\n0.661610 0.615544 0.277155 In\n0.615544 0.338390 0.953934 In\n0.384456 0.661610 0.046066 In\n0.184625 0.251690 0.436315 Pd\n0.815375 0.748310 0.563685 Pd\n0.748310 0.184625 0.932935 Pd\n0.251690 0.815375 0.067065 Pd\n0.227691 0.545347 0.773039 Pd\n0.772309 0.454653 0.226961 Pd\n0.454653 0.227691 0.682344 Pd\n0.545347 0.772309 0.317656 Pd\n0.698128 0.908774 0.606902 Pd\n0.301872 0.091226 0.393098 Pd\n0.091226 0.698128 0.789354 Pd\n0.908774 0.301872 0.210646 Pd\n0.021176 0.136490 0.157666 Pd\n0.978824 0.863510 0.842334 Pd\n0.863510 0.021176 0.884686 Pd\n0.136490 0.978824 0.115314 Pd\n0.500000 0.500000 0.000000 Pd\n0.071246 0.377048 0.448295 Se\n0.928754 0.622952 0.551705 Se\n0.622952 0.071246 0.694198 Se\n0.377048 0.928754 0.305802 Se\n",
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},
{
"id": "mp-1228484",
"created_at": "2022-09-04T14:47:40.769826Z",
"structure_string": "Ba2 La2 Ni1 W2 O12\n1.0\n-2.861794 -4.956393 -0.000041\n2.862304 -4.956687 0.000390\n0.000868 -3.304687 9.280194\nBa La Ni W O\n2 2 1 2 12\ndirect\n0.133797 0.133759 0.598587 Ba\n0.866216 0.866169 0.401406 Ba\n0.293134 0.293046 0.120735 La\n0.706923 0.706876 0.879277 La\n0.000051 0.000306 0.999882 Ni\n0.417206 0.417160 0.748344 W\n0.582743 0.582883 0.251676 W\n0.116793 0.616962 0.649156 O\n0.616994 0.616977 0.649143 O\n0.616974 0.116771 0.649165 O\n0.883161 0.382988 0.350885 O\n0.382994 0.382993 0.350874 O\n0.382995 0.883157 0.350872 O\n0.317966 0.784550 0.112956 O\n0.784558 0.784578 0.112949 O\n0.784544 0.317960 0.112951 O\n0.682018 0.215427 0.887048 O\n0.215478 0.215448 0.887040 O\n0.215457 0.681990 0.887055 O\n",
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"formula_full": "Ba2 La2 Ni1 W2 O12",
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{
"id": "mp-619575",
"created_at": "2022-09-04T14:47:40.801130Z",
"structure_string": "Cl8 F24\n1.0\n4.467760 0.000000 0.000000\n0.000000 8.159600 0.000000\n0.000000 1.605807 14.759364\nCl F\n8 24\ndirect\n0.959365 0.205988 0.589886 Cl\n0.005362 0.608554 0.133408 Cl\n0.494638 0.608554 0.633408 Cl\n0.505362 0.391446 0.366592 Cl\n0.040635 0.794012 0.410114 Cl\n0.459365 0.794012 0.910114 Cl\n0.994638 0.391446 0.866592 Cl\n0.540635 0.205988 0.089886 Cl\n0.711672 0.430972 0.947045 F\n0.258195 0.339193 0.789274 F\n0.739759 0.883346 0.969778 F\n0.241805 0.339193 0.289274 F\n0.371113 0.797659 0.625895 F\n0.998559 0.941928 0.327724 F\n0.001441 0.058072 0.672276 F\n0.239759 0.116654 0.530222 F\n0.788328 0.430972 0.447045 F\n0.260241 0.116654 0.030222 F\n0.628887 0.202341 0.374105 F\n0.679349 0.290050 0.657149 F\n0.128887 0.797659 0.125895 F\n0.741805 0.660807 0.210726 F\n0.179349 0.709950 0.842851 F\n0.501441 0.941928 0.827724 F\n0.320651 0.709950 0.342851 F\n0.760241 0.883346 0.469778 F\n0.820651 0.290050 0.157149 F\n0.211672 0.569028 0.552955 F\n0.288328 0.569028 0.052955 F\n0.498559 0.058072 0.172276 F\n0.758195 0.660807 0.710726 F\n0.871113 0.202341 0.874105 F\n",
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{
"id": "mp-1177391",
"created_at": "2022-09-04T14:47:41.020708Z",
"structure_string": "Li4 Mn1 V3 O8\n1.0\n-2.809913 -2.970055 4.296109\n-6.024627 -0.038986 0.050020\n-2.953931 -3.074412 -4.147260\nLi Mn V O\n4 1 3 8\ndirect\n0.989580 0.510326 0.496873 Li\n0.489522 0.509842 0.496412 Li\n0.492389 0.006723 0.498406 Li\n0.991466 0.009077 0.497121 Li\n0.992889 0.006034 0.997095 Mn\n0.492879 0.005869 0.997223 V\n0.492944 0.505692 0.997829 V\n0.993340 0.505731 0.997890 V\n0.765568 0.984030 0.774746 O\n0.244895 0.989338 0.775972 O\n0.733188 0.520803 0.756996 O\n0.255439 0.479692 0.772438 O\n0.730957 0.531373 0.223268 O\n0.253071 0.490756 0.238468 O\n0.741661 0.021440 0.219328 O\n0.220881 0.026736 0.220638 O\n",
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{
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"structure_string": "Ca2 Zr1 Nb1 O6\n1.0\n-0.000000 -4.105692 -4.105692\n4.105692 0.000000 -4.105692\n4.105692 -4.105692 -0.000000\nCa Zr Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Nb\n0.754101 0.245899 0.245899 O\n0.245899 0.754101 0.754101 O\n0.754101 0.245899 0.754101 O\n0.245899 0.754101 0.245899 O\n0.754101 0.754101 0.245899 O\n0.245899 0.245899 0.754101 O\n",
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{
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"structure_string": "Zr8 Ni21\n1.0\n6.451191 0.000000 0.000000\n2.047430 7.818344 0.000000\n3.205601 1.400225 7.820073\nZr Ni\n8 21\ndirect\n0.433023 0.962348 0.752532 Zr\n0.566977 0.037652 0.247468 Zr\n0.752634 0.440290 0.392704 Zr\n0.247366 0.559710 0.607296 Zr\n0.751660 0.563456 0.966185 Zr\n0.248340 0.436544 0.033815 Zr\n0.930620 0.095562 0.685525 Zr\n0.069380 0.904438 0.314475 Zr\n0.000000 0.000000 0.000000 Ni\n0.098015 0.759424 0.847514 Ni\n0.901985 0.240576 0.152486 Ni\n0.286679 0.885357 0.529778 Ni\n0.713321 0.114643 0.470222 Ni\n0.515281 0.617308 0.755673 Ni\n0.484719 0.382692 0.244327 Ni\n0.515280 0.292195 0.725724 Ni\n0.099236 0.279763 0.845840 Ni\n0.900764 0.720237 0.154160 Ni\n0.119134 0.555177 0.348546 Ni\n0.880866 0.444823 0.651454 Ni\n0.136246 0.212733 0.342414 Ni\n0.863754 0.787267 0.657586 Ni\n0.303391 0.245305 0.541422 Ni\n0.696609 0.754695 0.458578 Ni\n0.316429 0.098852 0.035756 Ni\n0.683571 0.901148 0.964244 Ni\n0.317571 0.743840 0.048037 Ni\n0.682429 0.256160 0.951963 Ni\n0.484720 0.707805 0.274276 Ni\n",
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{
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"created_at": "2022-09-04T14:47:41.470801Z",
"structure_string": "Na4 Fe4 Se8 O24\n1.0\n5.458586 0.000000 0.000000\n0.000000 8.053480 0.000000\n0.000000 0.000000 12.762019\nNa Fe Se O\n4 4 8 24\ndirect\n0.250000 0.989559 0.386317 Na\n0.250000 0.510441 0.886317 Na\n0.750000 0.010441 0.613683 Na\n0.750000 0.489559 0.113683 Na\n0.250000 0.797933 0.101023 Fe\n0.250000 0.702067 0.601023 Fe\n0.750000 0.202067 0.898977 Fe\n0.750000 0.297933 0.398977 Fe\n0.250000 0.212735 0.067726 Se\n0.250000 0.287265 0.567726 Se\n0.750000 0.787265 0.932274 Se\n0.750000 0.712735 0.432274 Se\n0.250000 0.994762 0.793522 Se\n0.250000 0.505238 0.293522 Se\n0.750000 0.005238 0.206478 Se\n0.750000 0.494762 0.706478 Se\n0.007386 0.300164 0.999988 O\n0.492614 0.199836 0.499988 O\n0.507386 0.699836 0.000012 O\n0.992614 0.800164 0.500012 O\n0.992614 0.699836 0.000012 O\n0.507386 0.800164 0.500012 O\n0.492614 0.300164 0.999988 O\n0.007386 0.199836 0.499988 O\n0.250000 0.011539 0.022516 O\n0.250000 0.488461 0.522516 O\n0.750000 0.988461 0.977484 O\n0.750000 0.511539 0.477484 O\n0.001548 0.128644 0.788958 O\n0.498452 0.371356 0.288958 O\n0.501548 0.871356 0.211042 O\n0.998452 0.628644 0.711042 O\n0.998452 0.871356 0.211042 O\n0.501548 0.628644 0.711042 O\n0.498452 0.128644 0.788958 O\n0.001548 0.371356 0.288958 O\n0.250000 0.937550 0.662757 O\n0.250000 0.562450 0.162757 O\n0.750000 0.062450 0.337243 O\n0.750000 0.437550 0.837243 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Na-O-Se",
"density": 3.939540328833898,
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"volume": 561.0261806456218,
"volume_molar": 8.446446574732807,
"formula_full": "Na4 Fe4 Se8 O24",
"formula_reduced": "NaFe(SeO3)2",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:38:14.012000Z",
"spacegroup": 62
},
{
"id": "mp-569141",
"created_at": "2022-09-04T14:47:38.549522Z",
"structure_string": "Lu33 Te12\n1.0\n1.973253 15.316171 0.000000\n-1.973253 15.316171 0.000000\n0.000000 4.711442 20.742163\nLu Te\n33 12\ndirect\n0.745030 0.745030 0.072995 Lu\n0.032020 0.032020 0.165312 Lu\n0.967980 0.967980 0.834688 Lu\n0.172124 0.172124 0.434921 Lu\n0.574198 0.574198 0.037852 Lu\n0.714309 0.714309 0.543948 Lu\n0.393810 0.393810 0.778957 Lu\n0.757427 0.757427 0.345687 Lu\n0.561422 0.561422 0.413708 Lu\n0.536038 0.536038 0.692077 Lu\n0.425802 0.425802 0.962148 Lu\n0.873100 0.873100 0.092201 Lu\n0.130711 0.130711 0.630920 Lu\n0.606190 0.606190 0.221043 Lu\n0.126900 0.126900 0.907799 Lu\n0.827876 0.827876 0.565079 Lu\n0.438578 0.438578 0.586292 Lu\n0.254970 0.254970 0.927005 Lu\n0.968124 0.968124 0.444901 Lu\n0.203893 0.203893 0.218870 Lu\n0.285691 0.285691 0.456052 Lu\n0.869289 0.869289 0.369080 Lu\n0.000000 0.000000 0.000000 Lu\n0.796107 0.796107 0.781130 Lu\n0.463962 0.463962 0.307923 Lu\n0.659130 0.659130 0.745117 Lu\n0.340870 0.340870 0.254883 Lu\n0.543488 0.543488 0.882219 Lu\n0.150881 0.150881 0.096029 Lu\n0.849119 0.849119 0.903971 Lu\n0.456512 0.456512 0.117781 Lu\n0.031876 0.031876 0.555099 Lu\n0.242573 0.242573 0.654313 Lu\n0.784042 0.784042 0.194378 Te\n0.958103 0.958103 0.689232 Te\n0.612635 0.612635 0.527440 Te\n0.215958 0.215958 0.805622 Te\n0.079986 0.079986 0.774610 Te\n0.387365 0.387365 0.472560 Te\n0.041897 0.041897 0.310768 Te\n0.658193 0.658193 0.328288 Te\n0.920014 0.920014 0.225390 Te\n0.678225 0.678225 0.979980 Te\n0.321775 0.321775 0.020020 Te\n0.341807 0.341807 0.671712 Te\n",
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"elements": [
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],
"chemical_system": "Lu-Te",
"density": 9.675176583497787,
"density_atomic": 0.035891821325804166,
"volume": 1253.7675252397285,
"volume_molar": 16.77858781624555,
"formula_full": "Lu33 Te12",
"formula_reduced": "Lu11Te4",
"formula_anonymous": "A4B11",
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"updated_at": "2021-11-28T01:38:07.651000Z",
"spacegroup": 12
}
]
}