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{
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{
"id": "mp-1100335",
"created_at": "2022-09-04T14:44:20.913155Z",
"structure_string": "Ca6 Sn6 S18\n1.0\n8.607266 0.000000 0.000000\n2.034497 8.505782 0.000000\n1.266469 3.937030 11.100436\nCa Sn S\n6 6 18\ndirect\n0.245567 0.245679 0.000949 Ca\n0.754433 0.754321 0.999051 Ca\n0.397918 0.736372 0.367213 Ca\n0.602082 0.263628 0.632787 Ca\n0.073864 0.427392 0.332414 Ca\n0.926136 0.572608 0.667586 Ca\n0.606649 0.340802 0.298128 Sn\n0.393351 0.659198 0.701872 Sn\n0.731700 0.230932 0.002108 Sn\n0.268300 0.769068 0.997892 Sn\n0.964232 0.975694 0.310972 Sn\n0.035768 0.024306 0.689028 Sn\n0.749981 0.557640 0.254886 S\n0.250019 0.442360 0.745114 S\n0.387544 0.392385 0.432287 S\n0.612456 0.607615 0.567713 S\n0.500835 0.316742 0.124638 S\n0.499165 0.683258 0.875362 S\n0.101283 0.573247 0.067373 S\n0.898717 0.426753 0.932627 S\n0.409151 0.859546 0.115954 S\n0.590849 0.140454 0.884046 S\n0.871836 0.954226 0.129782 S\n0.128164 0.045774 0.870218 S\n0.166709 0.135216 0.261933 S\n0.833291 0.864784 0.738067 S\n0.077262 0.692942 0.426823 S\n0.922738 0.307058 0.573177 S\n0.729914 0.062260 0.427426 S\n0.270086 0.937740 0.572574 S\n",
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],
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"density_atomic": 0.0369149041505016,
"volume": 812.6798833796337,
"volume_molar": 16.31357550177513,
"formula_full": "Ca6 Sn6 S18",
"formula_reduced": "CaSnS3",
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"energy": -149.48899497,
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"updated_at": "2021-11-28T01:36:36.759000Z",
"spacegroup": 2
},
{
"id": "mp-1033911",
"created_at": "2022-09-04T14:44:24.691620Z",
"structure_string": "K1 Mg14 Si1 O16\n1.0\n8.593176 0.000000 -0.000000\n0.000000 8.593176 0.000000\n0.000000 0.000000 4.412012\nK Mg Si O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249477 0.500000 Mg\n0.000000 0.750523 0.500000 Mg\n0.500000 0.247964 0.500000 Mg\n0.500000 0.752036 0.500000 Mg\n0.249477 0.000000 0.500000 Mg\n0.247964 0.500000 0.500000 Mg\n0.750523 0.000000 0.500000 Mg\n0.752036 0.500000 0.500000 Mg\n0.247491 0.247491 0.000000 Mg\n0.247491 0.752509 0.000000 Mg\n0.752509 0.247491 0.000000 Mg\n0.752509 0.752509 -0.000000 Mg\n0.500000 0.500000 0.000000 Si\n0.276602 0.000000 -0.000000 O\n0.271142 0.500000 0.000000 O\n0.723398 0.000000 0.000000 O\n0.728858 0.500000 0.000000 O\n0.251551 0.251551 0.500000 O\n0.251551 0.748449 0.500000 O\n0.748449 0.251551 0.500000 O\n0.748449 0.748449 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.276602 -0.000000 O\n0.000000 0.723398 0.000000 O\n0.500000 0.271142 0.000000 O\n0.500000 0.728858 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 3.38150006843487,
"density_atomic": 0.0982213456340798,
"volume": 325.79476277198324,
"volume_molar": 6.131193500886535,
"formula_full": "K1 Mg14 Si1 O16",
"formula_reduced": "KMg14SiO16",
"formula_anonymous": "ABC14D16",
"energy": -196.56509119,
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"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.902000Z",
"spacegroup": 123
},
{
"id": "mp-1179410",
"created_at": "2022-09-04T14:44:20.545414Z",
"structure_string": "Tc16 Br28 O4\n1.0\n9.502652 0.000000 0.000000\n0.000000 10.052508 0.000000\n0.000000 6.676704 20.074725\nTc Br O\n16 28 4\ndirect\n0.493869 0.362226 0.469787 Tc\n0.993869 0.637774 0.030213 Tc\n0.506131 0.637774 0.530213 Tc\n0.006131 0.362226 0.969787 Tc\n0.980277 0.268511 0.103945 Tc\n0.480277 0.731489 0.396055 Tc\n0.019723 0.731489 0.896055 Tc\n0.519723 0.268511 0.603945 Tc\n0.142242 0.420115 0.110793 Tc\n0.642242 0.579885 0.389207 Tc\n0.857758 0.579885 0.889207 Tc\n0.357758 0.420115 0.610793 Tc\n0.331736 0.513012 0.476895 Tc\n0.831736 0.486988 0.023105 Tc\n0.668264 0.486988 0.523105 Tc\n0.168264 0.513012 0.976895 Tc\n0.018382 0.595479 0.154922 Br\n0.518382 0.404521 0.345078 Br\n0.981618 0.404521 0.845078 Br\n0.481618 0.595479 0.654922 Br\n0.101947 0.121855 0.042225 Br\n0.601947 0.878145 0.457775 Br\n0.898053 0.878145 0.957775 Br\n0.398053 0.121855 0.542225 Br\n0.356739 0.367611 0.051983 Br\n0.856739 0.632389 0.448017 Br\n0.643261 0.632389 0.948017 Br\n0.143261 0.367611 0.551983 Br\n0.258822 0.641683 0.356772 Br\n0.758822 0.358317 0.143228 Br\n0.741178 0.358317 0.643228 Br\n0.241178 0.641683 0.856772 Br\n0.259033 0.764796 0.003837 Br\n0.759033 0.235204 0.496163 Br\n0.740967 0.235204 0.996163 Br\n0.240967 0.764796 0.503837 Br\n0.509275 0.935011 0.286368 Br\n0.009275 0.064989 0.213632 Br\n0.490725 0.064989 0.713632 Br\n0.990725 0.935011 0.786368 Br\n0.275999 0.331162 0.218124 Br\n0.775999 0.668838 0.281876 Br\n0.724001 0.668838 0.781876 Br\n0.224001 0.331162 0.718124 Br\n0.009859 0.144712 0.275693 O\n0.509859 0.855288 0.224307 O\n0.990141 0.855288 0.724307 O\n0.490141 0.144712 0.775693 O\n",
"nsites": 48,
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"elements": [
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"O"
],
"chemical_system": "Br-O-Tc",
"density": 3.350531622333323,
"density_atomic": 0.02503066455989395,
"volume": 1917.6478469097171,
"volume_molar": 24.059052629585935,
"formula_full": "Tc16 Br28 O4",
"formula_reduced": "Tc4Br7O",
"formula_anonymous": "AB4C7",
"energy": -258.25570518,
"energy_per_atom": -5.38032719125,
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"energy_uncorrected": -240.55570518,
"band_gap": 0.1314,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.347000Z",
"spacegroup": 14
},
{
"id": "mp-530545",
"created_at": "2022-09-04T14:44:24.268126Z",
"structure_string": "In32 Ge8 Se32\n1.0\n12.846713 0.000000 0.000000\n0.000000 12.846713 0.000000\n0.000000 0.000000 12.846713\nIn Ge Se\n32 8 32\ndirect\n0.040081 0.059546 0.277746 In\n0.040081 0.440454 0.777746 In\n0.059546 0.277746 0.040081 In\n0.059546 0.222254 0.540081 In\n0.221398 0.721398 0.778602 In\n0.221398 0.778602 0.278602 In\n0.222254 0.959919 0.559546 In\n0.222254 0.540081 0.059546 In\n0.277746 0.040081 0.059546 In\n0.277746 0.459919 0.559546 In\n0.278602 0.221398 0.778602 In\n0.278602 0.278602 0.278602 In\n0.440454 0.722254 0.540081 In\n0.440454 0.777746 0.040081 In\n0.459919 0.559546 0.277746 In\n0.459919 0.940454 0.777746 In\n0.540081 0.059546 0.222254 In\n0.540081 0.440454 0.722254 In\n0.559546 0.222254 0.959919 In\n0.559546 0.277746 0.459919 In\n0.721398 0.721398 0.721398 In\n0.721398 0.778602 0.221398 In\n0.722254 0.959919 0.940454 In\n0.722254 0.540081 0.440454 In\n0.777746 0.459919 0.940454 In\n0.777746 0.040081 0.440454 In\n0.778602 0.221398 0.721398 In\n0.778602 0.278602 0.221398 In\n0.940454 0.722254 0.959919 In\n0.940454 0.777746 0.459919 In\n0.959919 0.940454 0.722254 In\n0.959919 0.559546 0.222254 In\n0.100827 0.899173 0.399173 Ge\n0.100827 0.600827 0.899173 Ge\n0.399173 0.399173 0.399173 Ge\n0.399173 0.100827 0.899173 Ge\n0.600827 0.899173 0.100827 Ge\n0.600827 0.600827 0.600827 Ge\n0.899173 0.100827 0.600827 Ge\n0.899173 0.399173 0.100827 Ge\n0.425047 0.574953 0.074953 Se\n0.574953 0.074953 0.425047 Se\n0.925047 0.925047 0.925047 Se\n0.925047 0.574953 0.425047 Se\n0.075078 0.257096 0.332115 Se\n0.075078 0.242904 0.832115 Se\n0.074953 0.425047 0.574953 Se\n0.074953 0.074953 0.074953 Se\n0.167885 0.924922 0.757096 Se\n0.167885 0.575078 0.257096 Se\n0.242904 0.667885 0.575078 Se\n0.242904 0.832115 0.075078 Se\n0.257096 0.167885 0.575078 Se\n0.257096 0.332115 0.075078 Se\n0.332115 0.075078 0.257096 Se\n0.332115 0.424922 0.757096 Se\n0.425047 0.925047 0.574953 Se\n0.424922 0.757096 0.332115 Se\n0.424922 0.742904 0.832115 Se\n0.575078 0.257096 0.167885 Se\n0.575078 0.242904 0.667885 Se\n0.574953 0.425047 0.925047 Se\n0.667885 0.575078 0.242904 Se\n0.667885 0.924922 0.742904 Se\n0.742904 0.667885 0.924922 Se\n0.742904 0.832115 0.424922 Se\n0.757096 0.167885 0.924922 Se\n0.757096 0.332115 0.424922 Se\n0.832115 0.424922 0.742904 Se\n0.832115 0.075078 0.242904 Se\n0.924922 0.742904 0.667885 Se\n0.924922 0.757096 0.167885 Se\n",
"nsites": 72,
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"elements": [
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"Ge",
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],
"chemical_system": "Ge-In-Se",
"density": 5.31167924669144,
"density_atomic": 0.03395912023320593,
"volume": 2120.1962685004105,
"volume_molar": 17.733500510744758,
"formula_full": "In32 Ge8 Se32",
"formula_reduced": "In4GeSe4",
"formula_anonymous": "AB4C4",
"energy": -282.05127796,
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"updated_at": "2021-11-28T01:36:34.387000Z",
"spacegroup": 205
},
{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 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"structure_string": "K8 Ta4 F28\n1.0\n12.901021 0.000000 0.000000\n0.000000 5.952237 0.000000\n0.000000 0.045674 8.710158\nK Ta F\n8 4 28\ndirect\n0.215183 0.763635 0.054281 K\n0.715183 0.236365 0.445719 K\n0.784817 0.236365 0.945719 K\n0.284817 0.763635 0.554281 K\n0.058633 0.236655 0.319241 K\n0.558633 0.763345 0.180759 K\n0.941367 0.763345 0.680759 K\n0.441367 0.236655 0.819241 K\n0.370611 0.271278 0.276414 Ta\n0.870611 0.728722 0.223586 Ta\n0.629389 0.728722 0.723586 Ta\n0.129389 0.271278 0.776414 Ta\n0.420885 0.557139 0.366637 F\n0.920885 0.442861 0.133363 F\n0.579115 0.442861 0.633363 F\n0.079115 0.557139 0.866637 F\n0.377102 0.184757 0.493559 F\n0.877102 0.815243 0.006441 F\n0.622898 0.815243 0.506441 F\n0.122898 0.184757 0.993559 F\n0.520597 0.209144 0.285627 F\n0.020597 0.790856 0.214373 F\n0.479403 0.790856 0.714373 F\n0.979403 0.209144 0.785627 F\n0.243634 0.044655 0.798930 F\n0.743634 0.955345 0.701070 F\n0.756366 0.955345 0.201070 F\n0.256366 0.044655 0.298930 F\n0.257895 0.455679 0.786993 F\n0.757895 0.544321 0.713007 F\n0.742105 0.544321 0.213007 F\n0.242105 0.455679 0.286993 F\n0.108181 0.044298 0.611088 F\n0.608181 0.955702 0.888912 F\n0.891819 0.955702 0.388912 F\n0.391819 0.044298 0.111088 F\n0.110350 0.460472 0.589759 F\n0.610350 0.539528 0.910241 F\n0.889650 0.539528 0.410241 F\n0.389650 0.460472 0.089759 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "F-K-Ta",
"density": 3.8941482874611526,
"density_atomic": 0.05980392124815413,
"volume": 668.852462600596,
"volume_molar": 10.069809193633562,
"formula_full": "K8 Ta4 F28",
"formula_reduced": "K2TaF7",
"formula_anonymous": "AB2C7",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -237.47995724,
"band_gap": 7.1493,
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"total_magnetization": 0.0020892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.328000Z",
"spacegroup": 14
},
{
"id": "mp-754669",
"created_at": "2022-09-04T14:44:20.020892Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n-2.729870 0.000062 -6.745634\n0.000005 8.517085 -0.000078\n7.474235 0.000068 -6.734018\nLi V P O\n8 4 8 28\ndirect\n0.086450 0.849382 0.262724 Li\n0.586434 0.849392 0.762733 Li\n0.913548 0.349376 0.737276 Li\n0.413571 0.349397 0.237259 Li\n0.315038 0.164266 0.588719 Li\n0.815034 0.164262 0.088697 Li\n0.684971 0.664274 0.411284 Li\n0.184962 0.664261 0.911302 Li\n0.535188 0.497449 0.743278 V\n0.464823 0.997466 0.256715 V\n0.035148 0.497433 0.243332 V\n0.964852 0.997439 0.756671 V\n0.044780 0.182719 0.433739 P\n0.544775 0.182719 0.933736 P\n0.955217 0.682728 0.566264 P\n0.455226 0.682719 0.066263 P\n0.352486 0.790932 0.561346 P\n0.852487 0.790933 0.061350 P\n0.647519 0.290936 0.438648 P\n0.147500 0.290931 0.938650 P\n0.027204 0.315412 0.094940 O\n0.527213 0.315413 0.594938 O\n0.972789 0.815413 0.905060 O\n0.472785 0.815412 0.405059 O\n0.980051 0.699262 0.129092 O\n0.480080 0.699271 0.629092 O\n0.019908 0.199279 0.870905 O\n0.519926 0.199271 0.370905 O\n0.148030 0.036103 0.355958 O\n0.648024 0.036105 0.855953 O\n0.851975 0.536109 0.644032 O\n0.351977 0.536111 0.144041 O\n0.136789 0.334664 0.360671 O\n0.636788 0.334674 0.860617 O\n0.863223 0.834673 0.639360 O\n0.363219 0.834684 0.139371 O\n0.968937 0.684513 0.409187 O\n0.468939 0.684511 0.909187 O\n0.031068 0.184499 0.590818 O\n0.531064 0.184510 0.090815 O\n0.728754 0.442104 0.357635 O\n0.228764 0.442103 0.857643 O\n0.271246 0.942103 0.642360 O\n0.771245 0.942106 0.142363 O\n0.825309 0.171021 0.427706 O\n0.325289 0.171012 0.927708 O\n0.174699 0.671013 0.572300 O\n0.674703 0.671009 0.072301 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7064157666887243,
"density_atomic": 0.0819129714991654,
"volume": 585.9877760690083,
"volume_molar": 7.351876814847766,
"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.73787997,
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"energy_uncorrected": -335.70187997,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.994000Z",
"spacegroup": 4
}
]
}