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{
"id": "jvasp-86170",
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"structure_string": "Tl2 Cd1 Ge1 Te4\n1.0\n6.762948 -0.005404 -1.838994\n-3.952689 5.487574 -1.838983\n0.002763 0.005404 7.008521\nTl Cd Ge Te\n2 1 1 4\ndirect\n-0.000001 0.499999 0.500000 Tl\n0.500000 -0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Cd\n-0.000000 0.000000 -0.000000 Ge\n0.949414 0.949413 0.350853 Te\n0.598561 0.598560 0.649149 Te\n0.401438 0.050586 0.000000 Te\n0.050587 0.401439 0.000000 Te\n",
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{
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{
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"updated_at": "2022-09-04T14:36:31.063341Z",
"structure_string": "Li4 Fe4 Se8 O24\n1.0\n8.379714 0.006090 -2.690483\n-4.454312 7.097703 -2.690511\n-0.003367 -0.006127 8.801068\nLi Fe Se O\n4 4 8 24\ndirect\n0.374997 0.689964 0.814956 Li\n0.310040 0.124997 0.685040 Li\n0.874991 0.560035 0.185033 Li\n0.439961 0.624999 0.314959 Li\n0.165867 0.625000 0.040866 Fe\n0.875000 0.834135 0.459136 Fe\n0.375000 0.415864 0.540865 Fe\n0.584134 0.124999 0.959135 Fe\n0.130680 0.962364 0.274870 Se\n0.062505 0.287633 0.668315 Se\n0.605810 0.937500 0.225128 Se\n0.037628 0.312503 0.168310 Se\n0.712369 0.380678 0.774873 Se\n0.144191 0.869318 0.831690 Se\n0.619317 0.394188 0.331685 Se\n0.687498 0.855812 0.725130 Se\n0.263127 0.880539 0.212177 O\n0.697289 0.572284 0.272259 O\n0.630539 0.513122 0.712174 O\n0.175036 0.550024 0.227741 O\n0.949048 0.736876 0.617416 O\n0.486873 0.199047 0.117413 O\n0.685953 0.840795 0.520296 O\n0.429499 0.409204 0.345158 O\n0.081635 0.369461 0.882585 O\n0.800951 0.918367 0.287829 O\n0.574967 0.302706 0.874991 O\n0.052704 0.824963 0.374990 O\n0.834343 0.314052 0.154841 O\n0.159209 0.679503 0.845161 O\n0.668365 0.050952 0.787827 O\n0.064051 0.084343 0.654843 O\n0.590790 0.935950 0.020294 O\n0.915657 0.570494 0.979706 O\n0.449977 0.677715 0.625008 O\n0.119461 0.331634 0.382582 O\n0.320497 0.165657 0.479707 O\n0.322281 0.947289 0.772259 O\n0.427718 0.699979 0.125012 O\n0.300026 0.425037 0.727741 O\n",
"nsites": 40,
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],
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"formula_full": "Li4 Fe4 Se8 O24",
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{
"id": "jvasp-99319",
"created_at": "2022-09-04T14:36:33.179711Z",
"updated_at": "2022-09-04T14:36:33.179727Z",
"structure_string": "Ba4 Mg4 P8 O28\n1.0\n5.524589 0.000000 -0.134991\n0.000000 8.610378 0.000000\n-0.019593 0.000000 12.631414\nBa Mg P O\n4 4 8 28\ndirect\n0.739785 0.367786 0.793017 Ba\n0.239785 0.132214 0.293017 Ba\n0.760216 0.867786 0.706983 Ba\n0.260216 0.632214 0.206983 Ba\n0.208568 0.660250 0.876430 Mg\n0.791433 0.339750 0.123570 Mg\n0.708568 0.839750 0.376430 Mg\n0.291433 0.160250 0.623570 Mg\n0.714010 0.685384 0.015414 P\n0.265549 0.556962 0.664332 P\n0.285991 0.314616 0.984586 P\n0.765548 0.943039 0.164332 P\n0.734452 0.443039 0.335667 P\n0.234452 0.056961 0.835667 P\n0.214010 0.814616 0.515414 P\n0.785991 0.185384 0.484586 P\n0.556017 0.368375 0.253828 O\n0.705741 0.079965 0.392430 O\n0.794260 0.579965 0.107570 O\n0.294260 0.920035 0.607570 O\n0.205741 0.420035 0.892430 O\n0.943984 0.868376 0.246172 O\n0.509619 0.908969 0.201520 O\n0.800100 0.860184 0.050539 O\n0.990382 0.408969 0.298480 O\n0.490382 0.091031 0.798480 O\n0.009619 0.591031 0.701519 O\n0.061851 0.185256 0.498582 O\n0.438150 0.685256 0.001417 O\n0.938150 0.814744 0.501417 O\n0.561851 0.314744 0.998582 O\n0.828332 0.112413 0.149535 O\n0.443984 0.631625 0.746172 O\n0.671669 0.612413 0.350465 O\n0.328332 0.387587 0.649535 O\n0.654043 0.155730 0.587165 O\n0.845958 0.655731 0.912835 O\n0.345958 0.844270 0.412835 O\n0.154042 0.344270 0.087165 O\n0.300100 0.639817 0.550539 O\n0.199901 0.139817 0.949461 O\n0.699901 0.360184 0.449461 O\n0.171669 0.887587 0.850464 O\n0.056017 0.131625 0.753828 O\n",
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"density_atomic": 0.07323100184094607,
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"formula_full": "Ba4 Mg4 P8 O28",
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"spacegroup": 14
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{
"id": "jvasp-85784",
"created_at": "2022-09-04T14:36:09.046741Z",
"updated_at": "2022-09-04T14:36:09.046765Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.744137 -0.000320 0.001565\n-2.872345 4.975047 0.000000\n-0.001545 -0.000892 5.005563\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.431460 0.568605 0.253063 H\n0.431459 0.862855 0.253063 H\n0.666881 0.333440 0.472856 H\n0.333122 0.666561 0.527144 H\n0.568543 0.137146 0.746937 H\n0.862841 0.431420 0.747200 H\n0.137162 0.568581 0.252801 H\n0.568543 0.431396 0.746937 H\n0.333295 0.666647 0.320650 N\n0.666708 0.333354 0.679351 N\n0.315482 0.157741 0.212563 F\n0.157878 0.842272 0.787641 F\n0.684520 0.842260 0.787438 F\n0.157877 0.315605 0.787641 F\n0.842125 0.157729 0.212359 F\n0.842126 0.684396 0.212359 F\n",
"nsites": 17,
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],
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"density_atomic": 0.11884692028282758,
"volume": 143.04114872765754,
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"formula_full": "Ti1 H8 N2 F6",
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{
"id": "jvasp-48916",
"created_at": "2022-09-04T14:36:13.546311Z",
"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
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{
"id": "jvasp-96946",
"created_at": "2022-09-04T14:36:31.062046Z",
"updated_at": "2022-09-04T14:36:31.062072Z",
"structure_string": "Ba4 Li8 Ti24 O56\n1.0\n10.093503 0.004226 0.000000\n-3.706096 9.388486 -0.000000\n0.000000 0.000000 11.619882\nBa Li Ti O\n4 8 24 56\ndirect\n0.855088 0.855089 0.379551 Ba\n0.355088 0.355089 0.120449 Ba\n0.644911 0.644912 0.879551 Ba\n0.144911 0.144912 0.620449 Ba\n0.065546 0.444796 0.620732 Li\n0.565546 0.944796 0.879267 Li\n0.944795 0.565547 0.879267 Li\n0.055204 0.434454 0.120732 Li\n0.444795 0.065547 0.620732 Li\n0.934453 0.555205 0.379268 Li\n0.434453 0.055205 0.120732 Li\n0.555204 0.934454 0.379268 Li\n0.493844 0.274920 0.386040 Ti\n0.737536 0.262464 0.000000 Ti\n0.518933 0.740882 0.142946 Ti\n0.742911 0.242912 0.250000 Ti\n0.225080 0.006156 0.886040 Ti\n0.240881 0.018933 0.357054 Ti\n0.762464 0.237537 0.500000 Ti\n0.006156 0.225080 0.886040 Ti\n0.759118 0.981067 0.642946 Ti\n0.274920 0.493844 0.386040 Ti\n0.774920 0.993845 0.113960 Ti\n0.506156 0.725080 0.613960 Ti\n0.237536 0.762464 0.500000 Ti\n0.481067 0.259119 0.857054 Ti\n0.018933 0.240881 0.357054 Ti\n0.242911 0.742912 0.250000 Ti\n0.981066 0.759119 0.642946 Ti\n0.725080 0.506156 0.613960 Ti\n0.262464 0.737537 0.000000 Ti\n0.259119 0.481067 0.857054 Ti\n0.257088 0.757089 0.750000 Ti\n0.740881 0.518934 0.142946 Ti\n0.993844 0.774921 0.113960 Ti\n0.757088 0.257089 0.750000 Ti\n0.869673 0.133737 0.751534 O\n0.121234 0.651677 0.627768 O\n0.369673 0.633737 0.748466 O\n0.859089 0.629746 0.740951 O\n0.145559 0.623905 0.378011 O\n0.136556 0.364750 0.980918 O\n0.096016 0.096016 0.869905 O\n0.403984 0.403985 0.369905 O\n0.866124 0.133876 0.000000 O\n0.354441 0.876096 0.878011 O\n0.876095 0.354441 0.878011 O\n0.126992 0.873008 0.500000 O\n0.097485 0.097485 0.372632 O\n0.363444 0.135250 0.480918 O\n0.854441 0.376096 0.621988 O\n0.870254 0.640911 0.240951 O\n0.402514 0.402515 0.872632 O\n0.133875 0.866125 0.000000 O\n0.366263 0.630328 0.251534 O\n0.902514 0.902515 0.627367 O\n0.370255 0.140911 0.259049 O\n0.130327 0.866264 0.248466 O\n0.878766 0.348324 0.372232 O\n0.636556 0.864751 0.519082 O\n0.378766 0.848324 0.127768 O\n0.373008 0.626992 0.000000 O\n0.635250 0.863445 0.019082 O\n0.376095 0.854441 0.621988 O\n0.864750 0.636557 0.519082 O\n0.348323 0.878767 0.372232 O\n0.597485 0.597486 0.127368 O\n0.633875 0.366125 0.500000 O\n0.151676 0.621234 0.872232 O\n0.629745 0.859090 0.740951 O\n0.364750 0.136556 0.980918 O\n0.633736 0.369673 0.748466 O\n0.645559 0.123905 0.121988 O\n0.596015 0.596016 0.630094 O\n0.129745 0.359090 0.759049 O\n0.903984 0.903985 0.130094 O\n0.135250 0.363444 0.480918 O\n0.133736 0.869673 0.751534 O\n0.866264 0.130328 0.248466 O\n0.630327 0.366264 0.251534 O\n0.366124 0.633876 0.500000 O\n0.140910 0.370255 0.259049 O\n0.640910 0.870255 0.240951 O\n0.863444 0.635251 0.019082 O\n0.873008 0.126992 0.500000 O\n0.123904 0.645559 0.121988 O\n0.626992 0.373008 0.000000 O\n0.651676 0.121234 0.627768 O\n0.621234 0.151677 0.872232 O\n0.359089 0.129746 0.759049 O\n0.848323 0.378767 0.127768 O\n0.623904 0.145559 0.378011 O\n",
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"formula_full": "Ba4 Li8 Ti24 O56",
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{
"id": "jvasp-107794",
"created_at": "2022-09-04T14:36:12.576758Z",
"updated_at": "2022-09-04T14:36:12.576773Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n2.905285 0.028217 -10.237396\n-0.029118 2.905276 -10.237396\n-0.027666 -0.028217 10.641626\nLi Co O F\n3 2 2 3\ndirect\n0.596021 0.596024 -0.000000 Li\n0.403976 0.403978 -0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.204590 0.204591 -0.000000 Co\n0.795407 0.795411 -0.000000 Co\n0.695034 0.695037 -0.000000 O\n0.304964 0.304966 -0.000000 O\n0.094719 0.094719 -0.000000 F\n0.905279 0.905283 -0.000001 F\n0.499999 0.500001 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:36:09.478951Z",
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"structure_string": "Te4 As4 H4 O20\n1.0\n0.000000 7.430024 0.057140\n6.047882 0.000000 0.000000\n0.000000 -2.034874 -9.149161\nTe As H O\n4 4 4 20\ndirect\n0.380819 0.126593 0.591637 Te\n0.619181 0.626593 0.908363 Te\n0.619181 0.873407 0.408363 Te\n0.380819 0.373407 0.091637 Te\n0.802974 0.366034 0.586006 As\n0.197027 0.866034 0.913994 As\n0.197026 0.633966 0.413994 As\n0.802973 0.133966 0.086006 As\n0.932811 0.163057 0.332694 H\n0.067189 0.663057 0.167306 H\n0.932812 0.336943 0.832694 H\n0.067189 0.836943 0.667305 H\n0.401935 0.643707 0.352358 O\n0.018714 0.865582 0.757774 O\n0.981286 0.365582 0.742226 O\n0.824677 0.357184 0.977198 O\n0.175323 0.857184 0.522802 O\n0.175323 0.642816 0.022802 O\n0.824677 0.142816 0.477198 O\n0.598065 0.143707 0.147642 O\n0.401935 0.856292 0.852358 O\n0.419763 0.381497 0.893331 O\n0.812926 0.896095 0.990219 O\n0.187074 0.396096 0.509781 O\n0.187074 0.103904 0.009781 O\n0.812926 0.603904 0.490219 O\n0.018714 0.634418 0.257774 O\n0.580237 0.881497 0.606669 O\n0.580237 0.618503 0.106669 O\n0.419763 0.118503 0.393331 O\n0.598065 0.356293 0.647642 O\n0.981286 0.134418 0.242226 O\n",
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{
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