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{
"id": "mp-10051",
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{
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"structure_string": "Li6 Co4 P6 O24\n1.0\n4.389178 7.265719 0.000000\n-4.389178 7.265719 0.000000\n0.000000 4.553650 7.070613\nLi Co P O\n6 4 6 24\ndirect\n0.494922 0.007199 0.228365 Li\n0.350002 0.649998 0.500000 Li\n0.992801 0.505078 0.771635 Li\n0.652714 0.347286 0.000000 Li\n0.247479 0.155458 0.594842 Li\n0.844542 0.752521 0.405158 Li\n0.353143 0.862928 0.104811 Co\n0.137072 0.646857 0.895189 Co\n0.851669 0.352249 0.602957 Co\n0.647751 0.148331 0.397043 Co\n0.748472 0.550184 0.200399 P\n0.449816 0.251528 0.799601 P\n0.046785 0.953215 0.500000 P\n0.956783 0.043217 0.000000 P\n0.540137 0.749527 0.705281 P\n0.250473 0.459863 0.294719 P\n0.200567 0.505500 0.122004 O\n0.993654 0.882102 0.938857 O\n0.579207 0.732702 0.204845 O\n0.382115 0.697096 0.719949 O\n0.904992 0.569234 0.009313 O\n0.689454 0.386543 0.233252 O\n0.430766 0.095008 0.990687 O\n0.267298 0.420793 0.795155 O\n0.066700 0.758889 0.655652 O\n0.117898 0.006346 0.061143 O\n0.762670 0.063191 0.158757 O\n0.494500 0.799433 0.877996 O\n0.487218 0.186445 0.636826 O\n0.241111 0.933300 0.344348 O\n0.887380 0.986372 0.436199 O\n0.936809 0.237330 0.841243 O\n0.733746 0.589924 0.689034 O\n0.567733 0.911004 0.513389 O\n0.302904 0.617885 0.280051 O\n0.088996 0.432267 0.486611 O\n0.613457 0.310546 0.766748 O\n0.410076 0.266254 0.310966 O\n0.013628 0.112620 0.563801 O\n0.813555 0.512782 0.363174 O\n",
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"formula_full": "Li6 Co4 P6 O24",
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"spacegroup": 5
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{
"id": "mp-1219169",
"created_at": "2022-09-04T14:45:29.123537Z",
"structure_string": "Sm2 Zn1 Sb4\n1.0\n4.353731 0.000000 0.000000\n0.000000 4.353731 0.000000\n0.000000 0.000000 10.187525\nSm Zn Sb\n2 1 4\ndirect\n0.500000 0.000000 0.754587 Sm\n0.000000 0.500000 0.245413 Sm\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.342712 Sb\n0.000000 0.500000 0.657288 Sb\n",
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"formula_full": "Sm2 Zn1 Sb4",
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"spacegroup": 115
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{
"id": "mp-5557",
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"structure_string": "Th2 B8 Mo2\n1.0\n3.755713 -4.813004 0.000000\n3.755713 4.813004 0.000000\n0.000000 0.000000 3.784826\nTh B Mo\n2 8 2\ndirect\n0.301923 0.698077 0.000000 Th\n0.698077 0.301923 0.000000 Th\n0.090129 0.909871 0.500000 B\n0.909871 0.090129 0.500000 B\n0.629179 0.629179 0.500000 B\n0.370821 0.370821 0.500000 B\n0.064923 0.376860 0.500000 B\n0.935077 0.623140 0.500000 B\n0.376860 0.064923 0.500000 B\n0.623140 0.935077 0.500000 B\n0.827483 0.827483 0.000000 Mo\n0.172517 0.172517 0.000000 Mo\n",
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"formula_full": "Th2 B8 Mo2",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:58.976000Z",
"spacegroup": 65
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{
"id": "mp-1095575",
"created_at": "2022-09-04T14:45:29.130377Z",
"structure_string": "Y3 Cu4 Sn4\n1.0\n-2.246136 3.489753 7.362561\n2.246136 -3.489753 7.362561\n2.246136 3.489753 -7.362561\nY Cu Sn\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Y\n0.869482 0.869482 0.000000 Y\n0.130518 0.130518 0.000000 Y\n0.483886 0.671741 0.812144 Cu\n0.859597 0.671741 0.187856 Cu\n0.140403 0.328259 0.812144 Cu\n0.516114 0.328259 0.187856 Cu\n0.283876 0.783876 0.500000 Sn\n0.716124 0.216124 0.500000 Sn\n0.796472 0.500000 0.296472 Sn\n0.203528 0.500000 0.703528 Sn\n",
"nsites": 11,
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"elements": [
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"volume": 230.84455500201761,
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"formula_full": "Y3 Cu4 Sn4",
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"formula_anonymous": "A3B4C4",
"energy": -57.59414649,
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{
"id": "mp-1096477",
"created_at": "2022-09-04T14:45:29.132629Z",
"structure_string": "Y2 Tl1 Pb1\n1.0\n-5.892901 6.654840 9.566712\n5.892901 -6.654840 9.566712\n5.892901 6.654840 -9.566712\nY Tl Pb\n2 1 1\ndirect\n0.000000 0.257122 0.257122 Y\n0.000000 0.742878 0.742878 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Pb\n",
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"volume": 1500.6846998209544,
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{
"id": "mp-1238893",
"created_at": "2022-09-04T14:45:29.133181Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n-3.640657 3.680247 5.092236\n3.640657 -3.680247 5.092236\n3.640657 3.680247 -5.092236\nTi Cr Ag S\n2 2 2 8\ndirect\n0.278661 0.250000 0.528661 Ti\n0.221339 0.750000 0.971339 Ti\n0.750000 0.745194 0.995194 Cr\n0.250000 0.754806 0.504806 Cr\n0.878977 0.128977 0.750000 Ag\n0.621023 0.371023 0.250000 Ag\n0.487424 0.518424 0.982767 S\n0.483971 0.520525 0.529299 S\n0.035657 0.504657 0.517233 S\n0.491225 0.954671 0.970701 S\n0.012576 0.995343 0.031000 S\n0.016029 0.545329 0.036554 S\n0.464343 0.981576 0.469000 S\n0.008775 0.979475 0.463446 S\n",
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"elements": [
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"formula_full": "Ti2 Cr2 Ag2 S8",
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{
"id": "mp-1209571",
"created_at": "2022-09-04T14:45:29.143498Z",
"structure_string": "Rb2 Mn1 Fe1 C6 N6\n1.0\n0.000000 5.021104 5.021104\n5.021104 0.000000 5.021104\n5.021104 5.021104 0.000000\nRb Mn Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.811930 0.188070 0.188070 C\n0.188070 0.811930 0.811930 C\n0.188070 0.811930 0.188070 C\n0.811930 0.188070 0.811930 C\n0.188070 0.188070 0.811930 C\n0.811930 0.811930 0.188070 C\n0.694037 0.305963 0.305963 N\n0.305963 0.694037 0.694037 N\n0.305963 0.694037 0.305963 N\n0.694037 0.305963 0.694037 N\n0.305963 0.305963 0.694037 N\n0.694037 0.694037 0.305963 N\n",
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"density": 2.8715743700844345,
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"formula_full": "Rb2 Mn1 Fe1 C6 N6",
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{
"id": "mp-28336",
"created_at": "2022-09-04T14:45:29.145489Z",
"structure_string": "Li12 P28\n1.0\n7.628682 0.000000 0.000000\n0.000000 9.847875 0.000000\n0.000000 0.000000 10.597250\nLi P\n12 28\ndirect\n0.850532 0.307848 0.816050 Li\n0.350532 0.192152 0.183950 Li\n0.149468 0.807848 0.683950 Li\n0.649468 0.692152 0.316050 Li\n0.568949 0.025950 0.014795 Li\n0.068949 0.474050 0.985205 Li\n0.431051 0.525950 0.485205 Li\n0.931051 0.974050 0.514795 Li\n0.402238 0.301371 0.692124 Li\n0.902238 0.198629 0.307876 Li\n0.597762 0.801371 0.807876 Li\n0.097762 0.698629 0.192124 Li\n0.280768 0.875491 0.318848 P\n0.780768 0.624509 0.681152 P\n0.719232 0.375491 0.181152 P\n0.219232 0.124509 0.818848 P\n0.637646 0.048522 0.387402 P\n0.137646 0.451478 0.612598 P\n0.362354 0.548522 0.112598 P\n0.862354 0.951478 0.887402 P\n0.533797 0.943528 0.565132 P\n0.033797 0.556472 0.434868 P\n0.466203 0.443528 0.934868 P\n0.966203 0.056472 0.065132 P\n0.406053 0.134841 0.494288 P\n0.906053 0.365159 0.505712 P\n0.593947 0.634841 0.005712 P\n0.093947 0.865159 0.994288 P\n0.316265 0.927027 0.881290 P\n0.816265 0.572973 0.118710 P\n0.683735 0.427027 0.618710 P\n0.183735 0.072973 0.381290 P\n0.128725 0.218031 0.994617 P\n0.628725 0.281969 0.005383 P\n0.871275 0.718031 0.505383 P\n0.371275 0.781969 0.494617 P\n0.966493 0.070503 0.734192 P\n0.466493 0.429497 0.265808 P\n0.033507 0.570503 0.765808 P\n0.533507 0.929497 0.234192 P\n",
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"spacegroup": 19
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{
"id": "mp-773601",
"created_at": "2022-09-04T14:45:29.148838Z",
"structure_string": "Li4 Cu2 P6 H16 O26\n1.0\n6.722172 0.000000 0.000000\n-2.730702 8.847596 0.000000\n-2.574266 -1.572856 9.645088\nLi Cu P H O\n4 2 6 16 26\ndirect\n0.208064 0.659354 0.956703 Li\n0.550404 0.937602 0.847289 Li\n0.449596 0.062398 0.152711 Li\n0.791936 0.340646 0.043297 Li\n0.639459 0.756484 0.602587 Cu\n0.360541 0.243516 0.397413 Cu\n0.083312 0.981295 0.830303 P\n0.275156 0.298917 0.970925 P\n0.177508 0.225441 0.669599 P\n0.822492 0.774559 0.330401 P\n0.724844 0.701083 0.029075 P\n0.916688 0.018705 0.169697 P\n0.037751 0.457664 0.684115 H\n0.261914 0.799312 0.548979 H\n0.261577 0.695967 0.663851 H\n0.082733 0.425316 0.312202 H\n0.208608 0.802176 0.252165 H\n0.435738 0.790123 0.276338 H\n0.333551 0.443042 0.219049 H\n0.523022 0.448830 0.638914 H\n0.476978 0.551170 0.361086 H\n0.666449 0.556958 0.780951 H\n0.564262 0.209877 0.723662 H\n0.791392 0.197824 0.747835 H\n0.917267 0.574684 0.687798 H\n0.738423 0.304033 0.336149 H\n0.738086 0.200688 0.451021 H\n0.962249 0.542336 0.315885 H\n0.257368 0.919497 0.903014 O\n0.065997 0.566657 0.717500 O\n0.042489 0.755433 0.382663 O\n0.084973 0.133340 0.922488 O\n0.357622 0.786080 0.635863 O\n0.305851 0.332252 0.819145 O\n0.156837 0.054160 0.700059 O\n0.517961 0.719164 0.943134 O\n0.325964 0.817559 0.207564 O\n0.181176 0.410732 0.024830 O\n0.340409 0.265421 0.588388 O\n0.151565 0.114905 0.217147 O\n0.358347 0.453077 0.320405 O\n0.641653 0.546923 0.679595 O\n0.848435 0.885095 0.782853 O\n0.659591 0.734579 0.411612 O\n0.818824 0.589268 0.975170 O\n0.674036 0.182441 0.792436 O\n0.482039 0.280836 0.056866 O\n0.843163 0.945840 0.299941 O\n0.694149 0.667748 0.180855 O\n0.642378 0.213920 0.364137 O\n0.915027 0.866660 0.077512 O\n0.957511 0.244567 0.617337 O\n0.934003 0.433343 0.282500 O\n0.742632 0.080503 0.096986 O\n",
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"formula_full": "Li4 Cu2 P6 H16 O26",
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]
}