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{
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{
"id": "mp-1235256",
"created_at": "2022-09-04T14:46:41.972470Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.228896 3.307577 -3.602365\n-5.230775 3.307631 3.598975\n0.264604 -0.005867 7.628712\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.000304 0.995900 0.992398 Ba\n0.456248 0.534909 0.758118 Li\n0.996133 0.995453 0.482677 Al\n0.501129 0.000892 0.488780 Al\n0.993181 0.492869 0.487044 Al\n0.280102 0.712411 0.863853 P\n0.714614 0.275914 0.120965 P\n0.329344 0.666291 0.341539 H\n0.675718 0.320992 0.644884 H\n0.348442 0.642397 0.095627 O\n0.630100 0.357167 0.884895 O\n0.133768 0.855918 0.757262 O\n0.857281 0.132495 0.206125 O\n0.135864 0.488904 0.774156 O\n0.504580 0.858793 0.775258 O\n0.495124 0.116609 0.210561 O\n0.875523 0.496982 0.209020 O\n0.320019 0.674300 0.463276 O\n0.687743 0.307138 0.528904 O\n0.789453 0.971405 0.583854 O\n0.023091 0.204694 0.582826 O\n0.976655 0.784103 0.391538 O\n0.209681 0.017324 0.392868 O\n",
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"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
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{
"id": "mp-1042016",
"created_at": "2022-09-04T14:46:30.146908Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.311977 -0.005096 0.114924\n2.426464 6.041151 0.776717\n-0.098833 0.032044 7.018089\nCa Ni P O\n2 2 4 14\ndirect\n0.296642 0.727437 0.624234 Ca\n0.703317 0.272597 0.375730 Ca\n0.751641 0.871789 0.804154 Ni\n0.248384 0.128018 0.195678 Ni\n0.162151 0.658970 0.120967 P\n0.837865 0.341074 0.879072 P\n0.246658 0.219631 0.626583 P\n0.753319 0.780360 0.373388 P\n0.079745 0.747486 0.910033 O\n0.920263 0.252589 0.089988 O\n0.243387 0.811308 0.222182 O\n0.756556 0.188722 0.777879 O\n0.325749 0.415985 0.144346 O\n0.674315 0.584044 0.855706 O\n0.642571 0.620770 0.451003 O\n0.357414 0.379248 0.548991 O\n0.119834 0.155321 0.469216 O\n0.880162 0.844656 0.530810 O\n0.067075 0.348446 0.772855 O\n0.932959 0.651554 0.227189 O\n0.588021 0.997678 0.261386 O\n0.411978 0.002318 0.738614 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ca-Ni-O-P",
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"density_atomic": 0.0822065337343234,
"volume": 267.6186307903458,
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"formula_full": "Ca2 Ni2 P4 O14",
"formula_reduced": "CaNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -166.14812263,
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"updated_at": "2021-11-28T01:37:37.883000Z",
"spacegroup": 2
},
{
"id": "mp-1233953",
"created_at": "2022-09-04T14:46:34.691340Z",
"structure_string": "Rb4 Mg1 Se4 O14\n1.0\n6.913651 3.803507 -0.114580\n7.219202 -4.330572 -0.197189\n-0.375155 -0.068342 -8.179318\nRb Mg Se O\n4 1 4 14\ndirect\n0.169736 0.497458 0.352383 Rb\n0.491754 0.791574 0.173220 Rb\n0.800346 0.402021 0.639611 Rb\n0.475889 0.256827 0.946824 Rb\n0.693719 0.910812 0.668875 Mg\n0.727267 0.060370 0.390065 Se\n0.919624 0.315916 0.107459 Se\n0.299522 0.898515 0.626652 Se\n0.098084 0.722982 0.857479 Se\n0.638099 0.153428 0.586855 O\n0.721688 0.412656 0.978248 O\n0.362501 0.725486 0.501102 O\n0.226666 0.664904 0.028350 O\n0.524892 0.139660 0.268996 O\n0.843935 0.422201 0.289523 O\n0.491931 0.857367 0.751655 O\n0.167828 0.562260 0.718366 O\n0.779455 0.835469 0.444215 O\n0.088928 0.362028 0.037561 O\n0.190243 0.106064 0.550897 O\n0.854265 0.837938 0.877175 O\n0.009952 0.090167 0.122628 O\n0.115342 0.915563 0.765193 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Rb-Se",
"density": 3.201593102786082,
"density_atomic": 0.048945518961467475,
"volume": 469.9102285156447,
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"formula_full": "Rb4 Mg1 Se4 O14",
"formula_reduced": "Rb4Mg(Se2O7)2",
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"energy": -126.76464747,
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"updated_at": "2021-11-28T01:37:38.855000Z",
"spacegroup": 1
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{
"id": "mp-1521737",
"created_at": "2022-09-04T14:46:41.990304Z",
"structure_string": "Sr4 La4 Dy4 Sn4 O24\n1.0\n8.378188 0.000000 0.000000\n0.000000 8.400637 0.000000\n0.000000 0.000000 8.416360\nSr La Dy Sn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 La\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.750000 0.250000 Dy\n0.750000 0.250000 0.250000 Dy\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.250000 Sn\n0.750000 0.250000 0.750000 Sn\n0.250000 0.750000 0.750000 Sn\n0.008637 0.202877 0.281939 O\n0.991363 0.797123 0.281939 O\n0.991363 0.202877 0.718061 O\n0.008637 0.797123 0.718061 O\n0.286832 0.008051 0.193716 O\n0.286832 0.991949 0.806284 O\n0.713168 0.991949 0.193716 O\n0.713168 0.008051 0.806284 O\n0.202370 0.278529 0.008799 O\n0.797630 0.278529 0.991201 O\n0.202370 0.721471 0.991201 O\n0.797630 0.721471 0.008799 O\n0.491363 0.297123 0.218061 O\n0.508637 0.702877 0.218061 O\n0.508637 0.297123 0.781939 O\n0.491363 0.702877 0.781939 O\n0.213168 0.491949 0.306284 O\n0.213168 0.508051 0.693716 O\n0.786832 0.508051 0.306284 O\n0.786832 0.491949 0.693716 O\n0.297630 0.221471 0.491201 O\n0.702370 0.221471 0.508799 O\n0.297630 0.778529 0.508799 O\n0.702370 0.778529 0.491201 O\n",
"nsites": 40,
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"elements": [
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"La",
"Dy",
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],
"chemical_system": "Dy-La-O-Sn-Sr",
"density": 6.7696554783517415,
"density_atomic": 0.06752636431372722,
"volume": 592.3612267078405,
"volume_molar": 8.918206720002217,
"formula_full": "Sr4 La4 Dy4 Sn4 O24",
"formula_reduced": "SrLaDySnO6",
"formula_anonymous": "ABCDE6",
"energy": -308.35866204,
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"updated_at": "2021-11-28T01:37:50.402000Z",
"spacegroup": 48
},
{
"id": "mp-1234897",
"created_at": "2022-09-04T14:46:42.235698Z",
"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.099046 0.400207 0.373797\n0.568822 9.384424 0.679081\n0.371406 0.478324 5.832108\nCa Sm Tm O\n1 4 4 12\ndirect\n0.298595 0.118003 0.384906 Ca\n0.972413 0.169697 0.965334 Sm\n0.437526 0.727551 0.484364 Sm\n0.611721 0.301123 0.569782 Sm\n0.947949 0.741829 0.026181 Sm\n0.895824 0.942414 0.481831 Tm\n0.053750 0.516697 0.525460 Tm\n0.458007 0.949597 0.917148 Tm\n0.533857 0.511144 0.016959 Tm\n0.039661 0.725020 0.624570 O\n0.244483 0.618996 0.208999 O\n0.163671 0.944242 0.171919 O\n0.374803 0.497273 0.694900 O\n0.311730 0.170732 0.759133 O\n0.471086 0.310465 0.236329 O\n0.608510 0.736491 0.830286 O\n0.676764 0.889314 0.238859 O\n0.766682 0.562684 0.289465 O\n0.758042 0.052942 0.778733 O\n0.836257 0.394405 0.795499 O\n0.934504 0.181884 0.353511 O\n",
"nsites": 21,
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"elements": [
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"O"
],
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"density": 7.608323082878505,
"density_atomic": 0.06375270819957636,
"volume": 329.397771374041,
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"formula_full": "Ca1 Sm4 Tm4 O12",
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"energy": -173.3658213,
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"spacegroup": 1
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{
"id": "mp-27017",
"created_at": "2022-09-04T14:46:41.979784Z",
"structure_string": "Li8 Sn8 P8 O32\n1.0\n5.013303 0.000000 0.000000\n0.000000 8.287835 0.000000\n0.000000 0.000000 18.722521\nLi Sn P O\n8 8 8 32\ndirect\n0.947134 0.011196 0.943870 Li\n0.438344 0.174331 0.346132 Li\n0.938344 0.325669 0.846132 Li\n0.447134 0.488804 0.443870 Li\n0.947134 0.511196 0.556130 Li\n0.438344 0.674331 0.153868 Li\n0.938344 0.825669 0.653868 Li\n0.447134 0.988804 0.056130 Li\n0.467082 0.061401 0.776093 Sn\n0.540172 0.159338 0.555119 Sn\n0.040172 0.340662 0.055119 Sn\n0.967082 0.438599 0.276093 Sn\n0.467082 0.561401 0.723907 Sn\n0.540172 0.659338 0.944881 Sn\n0.040172 0.840662 0.444881 Sn\n0.967082 0.938599 0.223907 Sn\n0.944078 0.207510 0.678632 P\n0.442987 0.235378 0.928976 P\n0.942987 0.264622 0.428976 P\n0.444078 0.292490 0.178632 P\n0.944078 0.707510 0.821368 P\n0.442987 0.735378 0.571024 P\n0.942987 0.764622 0.071024 P\n0.444078 0.792490 0.321368 P\n0.814430 0.055094 0.641661 O\n0.305625 0.097250 0.969662 O\n0.876172 0.102021 0.470733 O\n0.385844 0.144768 0.132497 O\n0.249289 0.179822 0.688109 O\n0.746132 0.213355 0.922509 O\n0.814087 0.222009 0.754963 O\n0.319796 0.252949 0.851803 O\n0.819796 0.247051 0.351803 O\n0.314087 0.277991 0.254963 O\n0.246132 0.286645 0.422509 O\n0.749289 0.320178 0.188109 O\n0.885844 0.355232 0.632497 O\n0.376172 0.397979 0.970733 O\n0.805625 0.402750 0.469663 O\n0.314430 0.444906 0.141661 O\n0.814430 0.555094 0.858339 O\n0.305625 0.597250 0.530338 O\n0.876172 0.602021 0.029267 O\n0.385844 0.644768 0.367503 O\n0.249289 0.679822 0.811891 O\n0.746132 0.713355 0.577491 O\n0.814087 0.722009 0.745037 O\n0.319796 0.752949 0.648197 O\n0.819796 0.747051 0.148197 O\n0.314087 0.777991 0.245037 O\n0.246132 0.786645 0.077491 O\n0.749289 0.820178 0.311891 O\n0.885844 0.855232 0.867503 O\n0.376172 0.897979 0.529267 O\n0.805625 0.902750 0.030338 O\n0.314430 0.944906 0.358339 O\n",
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],
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"volume": 777.9100395599355,
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"formula_full": "Li8 Sn8 P8 O32",
"formula_reduced": "LiSnPO4",
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"updated_at": "2021-11-28T01:37:44.864000Z",
"spacegroup": 33
},
{
"id": "mp-1079290",
"created_at": "2022-09-04T14:46:35.086384Z",
"structure_string": "C6 I2 N2\n1.0\n8.544118 0.000000 0.000000\n0.000000 5.351875 0.000000\n0.000000 0.344108 5.953761\nC I N\n6 2 2\ndirect\n0.250000 0.233786 0.755016 C\n0.750000 0.766214 0.244984 C\n0.169108 0.287721 0.313390 C\n0.669108 0.712279 0.686610 C\n0.830892 0.712279 0.686610 C\n0.330892 0.287721 0.313390 C\n0.250000 0.693047 0.218813 I\n0.750000 0.306953 0.781187 I\n0.250000 0.260114 0.553303 N\n0.750000 0.739886 0.446697 N\n",
"nsites": 10,
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"elements": [
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"I",
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],
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"volume": 272.24793599220885,
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"formula_full": "C6 I2 N2",
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"energy": -57.72139143,
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{
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}