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{
"id": "mp-1021354",
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{
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"structure_string": "Li4 Mn8 O12 F4\n1.0\n-2.908030 2.907931 4.148909\n3.061302 -3.061309 4.349434\n6.204325 6.204227 -0.000079\nLi Mn O F\n4 8 12 4\ndirect\n0.970097 0.999578 0.021188 Li\n0.470109 0.999578 0.228810 Li\n0.529895 0.500422 0.521192 Li\n0.029902 0.500422 0.728813 Li\n0.747445 0.000386 0.635259 Mn\n0.252562 0.499618 0.114752 Mn\n0.000005 0.249995 0.375004 Mn\n0.999992 0.750005 0.375002 Mn\n0.752554 0.499610 0.135247 Mn\n0.247445 0.000388 0.614760 Mn\n0.499998 0.250002 0.875005 Mn\n0.499988 0.749997 0.874998 Mn\n0.799030 0.501511 0.382083 O\n0.200974 0.998488 0.367923 O\n0.299047 0.501509 0.867912 O\n0.700950 0.998487 0.882095 O\n0.506601 0.285545 0.101159 O\n0.004165 0.713771 0.148715 O\n0.504186 0.713757 0.101274 O\n0.993401 0.214456 0.601168 O\n0.006584 0.285539 0.148830 O\n0.493418 0.214462 0.648840 O\n0.495830 0.786231 0.648724 O\n0.995821 0.786245 0.601283 O\n0.720895 0.002780 0.370978 F\n0.279088 0.497258 0.379005 F\n0.220909 0.002741 0.879009 F\n0.779110 0.497221 0.870973 F\n",
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"formula_full": "Li4 Mn8 O12 F4",
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"updated_at": "2021-11-28T01:36:10.383000Z",
"spacegroup": 62
},
{
"id": "mp-1236597",
"created_at": "2022-09-04T14:43:21.734320Z",
"structure_string": "Li1 Cr4 In4 O12\n1.0\n5.215291 0.042786 0.041838\n0.043949 5.544296 -0.033420\n0.060965 -0.044350 8.130288\nLi Cr In O\n1 4 4 12\ndirect\n0.367761 0.226205 0.350467 Li\n0.000042 0.506052 0.997122 Cr\n0.995333 0.489983 0.502959 Cr\n0.494622 0.014513 0.996262 Cr\n0.527937 0.965167 0.534338 Cr\n0.038794 0.940557 0.753250 In\n0.471125 0.438198 0.749826 In\n0.531339 0.603293 0.236854 In\n0.940137 0.058757 0.246981 In\n0.144907 0.443756 0.251276 O\n0.204052 0.191992 0.571031 O\n0.204724 0.220493 0.917823 O\n0.293671 0.684146 0.578504 O\n0.296095 0.714657 0.921228 O\n0.338779 0.953406 0.222506 O\n0.654031 0.076825 0.776099 O\n0.700761 0.306637 0.082253 O\n0.703615 0.277532 0.428511 O\n0.792771 0.802963 0.068514 O\n0.798354 0.769291 0.413794 O\n0.863654 0.565578 0.750402 O\n",
"nsites": 21,
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"elements": [
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"density": 6.119281666487557,
"density_atomic": 0.08934235075929267,
"volume": 235.05090051389485,
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"formula_full": "Li1 Cr4 In4 O12",
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"formula_anonymous": "AB4C4D12",
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"spacegroup": 1
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{
"id": "mp-1207355",
"created_at": "2022-09-04T14:43:21.350591Z",
"structure_string": "U2 As3\n1.0\n8.665757 0.000000 -0.000000\n-0.000000 8.665757 0.000000\n-0.000000 -0.000000 33.173737\nU As\n2 3\ndirect\n0.500000 0.500000 0.283748 U\n0.500000 0.500000 0.716252 U\n0.500000 0.500000 0.641738 As\n0.500000 0.500000 0.358262 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 5,
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"elements": [
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"density": 0.46714294867638984,
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"volume": 2491.1932044876944,
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"formula_full": "U2 As3",
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"formula_anonymous": "A2B3",
"energy": -21.12122785,
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"updated_at": "2021-11-28T01:36:17.832000Z",
"spacegroup": 123
},
{
"id": "mp-1228460",
"created_at": "2022-09-04T14:43:21.448842Z",
"structure_string": "Al4 Ni15 Sn1\n1.0\n3.617172 0.000000 0.000000\n0.000000 3.617172 0.000000\n0.000000 0.000000 17.891364\nAl Ni Sn\n4 15 1\ndirect\n0.000000 0.000000 0.203672 Al\n0.000000 0.000000 0.399973 Al\n0.000000 0.000000 0.600027 Al\n0.000000 0.000000 0.796328 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.202950 Ni\n0.500000 0.500000 0.400245 Ni\n0.500000 0.500000 0.599755 Ni\n0.500000 0.500000 0.797050 Ni\n0.500000 0.000000 0.106891 Ni\n0.500000 0.000000 0.301175 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.698825 Ni\n0.500000 0.000000 0.893109 Ni\n0.000000 0.500000 0.106891 Ni\n0.000000 0.500000 0.301175 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.698825 Ni\n0.000000 0.500000 0.893109 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 20,
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"elements": [
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"Ni",
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],
"chemical_system": "Al-Ni-Sn",
"density": 7.852890145291669,
"density_atomic": 0.08543743930570667,
"volume": 234.0894128209684,
"volume_molar": 7.048596972168102,
"formula_full": "Al4 Ni15 Sn1",
"formula_reduced": "Al4Ni15Sn",
"formula_anonymous": "AB4C15",
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"updated_at": "2021-11-28T01:36:16.264000Z",
"spacegroup": 123
},
{
"id": "mp-28724",
"created_at": "2022-09-04T14:43:22.182666Z",
"structure_string": "Gd4 C2 I2\n1.0\n1.905879 -3.301079 0.000000\n1.905879 3.301079 0.000000\n0.000000 0.000000 14.992830\nGd C I\n4 2 2\ndirect\n0.333333 0.666667 0.414627 Gd\n0.666667 0.333333 0.914627 Gd\n0.666667 0.333333 0.585373 Gd\n0.333333 0.666667 0.085373 Gd\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.981973553590147,
"density_atomic": 0.04240578743664773,
"volume": 188.65349480779307,
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"formula_full": "Gd4 C2 I2",
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"spacegroup": 194
},
{
"id": "mp-1275836",
"created_at": "2022-09-04T14:43:21.776435Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n3.006338 -5.206620 0.000091\n6.130872 0.068233 0.077590\n-2.958033 -1.707840 9.681700\nLi Cr Sn O\n4 6 2 16\ndirect\n0.317898 0.362491 0.557977 Li\n0.819633 0.362436 0.057994 Li\n0.180361 0.637578 0.942003 Li\n0.682096 0.637525 0.442030 Li\n0.250071 0.000902 0.750577 Cr\n0.749906 0.999123 0.249445 Cr\n0.000012 0.999948 0.499985 Cr\n0.750739 0.999373 0.749733 Cr\n0.249300 0.000606 0.250239 Cr\n0.500017 0.999990 0.000014 Cr\n0.753683 0.499957 0.749921 Sn\n0.246337 0.500015 0.250056 Sn\n0.104442 0.799573 0.625842 O\n0.596183 0.799273 0.125668 O\n0.403851 0.200698 0.874335 O\n0.895577 0.200388 0.374138 O\n0.884475 0.230818 0.857324 O\n0.384734 0.230639 0.357129 O\n0.663329 0.226498 0.622817 O\n0.156346 0.227655 0.126117 O\n0.115949 0.227765 0.626251 O\n0.610201 0.226455 0.122739 O\n0.389781 0.773590 0.877285 O\n0.884004 0.772240 0.373757 O\n0.843659 0.772381 0.873897 O\n0.336689 0.773482 0.377166 O\n0.615237 0.769396 0.642872 O\n0.115491 0.769205 0.142687 O\n",
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"formula_full": "Li4 Cr6 Sn2 O16",
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{
"id": "mp-1214131",
"created_at": "2022-09-04T14:43:22.670617Z",
"structure_string": "Ca4 Al6 O16\n1.0\n-4.525887 4.525887 4.525887\n4.525887 -4.525887 4.525887\n4.525887 4.525887 -4.525887\nCa Al O\n4 6 16\ndirect\n0.343636 0.343636 0.343636 Ca\n0.656364 0.000000 0.000000 Ca\n0.000000 0.656364 0.000000 Ca\n0.000000 0.000000 0.656364 Ca\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.288125 0.565257 0.565257 O\n0.711875 0.277132 0.277132 O\n0.000000 0.434743 0.722868 O\n0.565257 0.565257 0.288125 O\n0.000000 0.722868 0.434743 O\n0.277132 0.277132 0.711875 O\n0.434743 0.722868 0.000000 O\n0.722868 0.434743 0.000000 O\n0.565257 0.288125 0.565257 O\n0.722868 0.000000 0.434743 O\n0.434743 0.000000 0.722868 O\n0.277132 0.711875 0.277132 O\n0.832401 0.832401 0.832401 O\n0.167599 0.000000 0.000000 O\n0.000000 0.167599 0.000000 O\n0.000000 0.000000 0.167599 O\n",
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"formula_full": "Ca4 Al6 O16",
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"spacegroup": 217
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{
"id": "mp-861842",
"created_at": "2022-09-04T14:43:22.191757Z",
"structure_string": "Na3 V24 O60\n1.0\n9.607221 0.000000 0.000000\n2.575012 10.472954 0.000000\n1.237640 4.618784 11.093996\nNa V O\n3 24 60\ndirect\n0.551385 0.403926 0.048848 Na\n0.050650 0.401450 0.549984 Na\n0.198179 0.600117 0.197196 Na\n0.911900 0.880617 0.970965 V\n0.845539 0.590164 0.989930 V\n0.881130 0.896659 0.549565 V\n0.629796 0.894842 0.800404 V\n0.871849 0.102480 0.699437 V\n0.618388 0.101699 0.950904 V\n0.904627 0.408847 0.261626 V\n0.655646 0.410308 0.510413 V\n0.405305 0.410186 0.761283 V\n0.662923 0.882280 0.219979 V\n0.161498 0.883888 0.721208 V\n0.412562 0.884361 0.471894 V\n0.587151 0.115287 0.529762 V\n0.836079 0.114690 0.278492 V\n0.336116 0.113502 0.780086 V\n0.595680 0.591017 0.238929 V\n0.346786 0.591291 0.489385 V\n0.095688 0.589460 0.739561 V\n0.378567 0.896714 0.047664 V\n0.131608 0.899247 0.296605 V\n0.367526 0.101793 0.202414 V\n0.120783 0.104541 0.452070 V\n0.153343 0.408116 0.010616 V\n0.084566 0.115343 0.026726 V\n0.998849 0.927964 0.809223 O\n0.783178 0.777399 0.913317 O\n0.999419 0.271823 0.945601 O\n0.995232 0.527463 0.685239 O\n0.738012 0.527219 0.943146 O\n0.758923 0.946491 0.665960 O\n0.512754 0.947018 0.911965 O\n0.816466 0.781419 0.532716 O\n0.564373 0.780223 0.783756 O\n0.937766 0.221890 0.710000 O\n0.676637 0.220447 0.970363 O\n0.985965 0.053834 0.586172 O\n0.744807 0.054002 0.836661 O\n0.765402 0.469388 0.558105 O\n0.506342 0.469230 0.817666 O\n0.500528 0.999734 0.499779 O\n0.748616 0.001151 0.251386 O\n0.000749 0.003798 0.000172 O\n0.251886 0.000769 0.748442 O\n0.751772 0.730274 0.303498 O\n0.247992 0.730315 0.804389 O\n0.499182 0.730202 0.553508 O\n0.716600 0.222034 0.587077 O\n0.963582 0.225602 0.334089 O\n0.468575 0.221516 0.835583 O\n0.742053 0.927904 0.064998 O\n0.494494 0.925850 0.311172 O\n0.245825 0.924352 0.562029 O\n0.731360 0.426921 0.354371 O\n0.983752 0.426713 0.103754 O\n0.231876 0.426084 0.853482 O\n0.483091 0.428858 0.604677 O\n0.767759 0.572563 0.145819 O\n0.516714 0.574575 0.396557 O\n0.268468 0.573762 0.646199 O\n0.017340 0.571942 0.895080 O\n0.755590 0.074087 0.439349 O\n0.255263 0.075588 0.935142 O\n0.506971 0.073873 0.687544 O\n0.536009 0.775125 0.166692 O\n0.282154 0.778669 0.414774 O\n0.032887 0.778303 0.663794 O\n0.748074 0.269857 0.194728 O\n0.501429 0.269006 0.446957 O\n0.250129 0.269628 0.695889 O\n0.489028 0.528691 0.188310 O\n0.240245 0.530003 0.437972 O\n0.256902 0.946476 0.170712 O\n0.008288 0.947682 0.416146 O\n0.311745 0.774602 0.040182 O\n0.071711 0.778664 0.280911 O\n0.436716 0.221400 0.210857 O\n0.178756 0.225640 0.470340 O\n0.488877 0.052138 0.082303 O\n0.243169 0.057547 0.329189 O\n0.260730 0.469619 0.061236 O\n0.010586 0.471497 0.312576 O\n0.001639 0.725861 0.056370 O\n0.218151 0.222089 0.084858 O\n0.002748 0.074081 0.190189 O\n",
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"formula_full": "Na3 V24 O60",
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{
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"structure_string": "Mg1 Nb5 O9\n1.0\n2.811887 -4.870331 0.000000\n2.811887 4.870331 0.000000\n0.000000 0.000000 6.852974\nMg Nb O\n1 5 9\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.338920 Nb\n0.333333 0.666667 0.181498 Nb\n0.333333 0.666667 0.661080 Nb\n0.666667 0.333333 0.818502 Nb\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.670168 0.835084 0.332391 O\n0.164916 0.329832 0.332391 O\n0.164916 0.835084 0.332391 O\n0.329832 0.164916 0.667609 O\n0.835084 0.670168 0.667609 O\n0.835084 0.164916 0.667609 O\n0.000000 0.500000 0.000000 O\n",
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],
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"density": 5.598501055193535,
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},
{
"id": "mp-26239",
"created_at": "2022-09-04T14:43:21.827626Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n4.243197 12.746437 0.000000\n-4.243197 12.746437 0.000000\n0.000000 12.849828 4.931166\nLi Mo P O\n4 4 8 28\ndirect\n0.911349 0.630063 0.612506 Li\n0.630063 0.911349 0.112506 Li\n0.369937 0.088651 0.887494 Li\n0.088651 0.369937 0.387494 Li\n0.734232 0.757130 0.370080 Mo\n0.242870 0.265768 0.129920 Mo\n0.757130 0.734232 0.870080 Mo\n0.265768 0.242870 0.629920 Mo\n0.267376 0.617613 0.479805 P\n0.160214 0.739044 0.672473 P\n0.260956 0.839786 0.827527 P\n0.617613 0.267376 0.979805 P\n0.732624 0.382387 0.520195 P\n0.839786 0.260956 0.327527 P\n0.739044 0.160214 0.172473 P\n0.382387 0.732624 0.020195 P\n0.437949 0.774368 0.169725 O\n0.225632 0.562051 0.330275 O\n0.301267 0.930579 0.393750 O\n0.044940 0.715326 0.554286 O\n0.562051 0.225632 0.830275 O\n0.774368 0.437949 0.669725 O\n0.698733 0.069421 0.606250 O\n0.955060 0.284674 0.445714 O\n0.592496 0.184248 0.365976 O\n0.680468 0.614397 0.399439 O\n0.734090 0.406116 0.382596 O\n0.806318 0.925329 0.291574 O\n0.074671 0.193682 0.208426 O\n0.815752 0.407504 0.134024 O\n0.593884 0.265910 0.117404 O\n0.069421 0.698733 0.106250 O\n0.385603 0.319532 0.100561 O\n0.715326 0.044940 0.054286 O\n0.284674 0.955060 0.945714 O\n0.614397 0.680468 0.899439 O\n0.930579 0.301267 0.893750 O\n0.406116 0.734090 0.882596 O\n0.184248 0.592496 0.865976 O\n0.925329 0.806318 0.791574 O\n0.193682 0.074671 0.708426 O\n0.265910 0.593884 0.617404 O\n0.319532 0.385603 0.600561 O\n0.407504 0.815752 0.634024 O\n",
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],
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"density_atomic": 0.08248805417421888,
"volume": 533.4105700574511,
"volume_molar": 7.300621672176844,
"formula_full": "Li4 Mo4 P8 O28",
"formula_reduced": "LiMoP2O7",
"formula_anonymous": "ABC2D7",
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"energy_uncorrected": -313.75982484,
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},
{
"id": "mp-1187131",
"created_at": "2022-09-04T14:43:23.297239Z",
"structure_string": "Sr6 Ho2\n1.0\n4.043899 -7.004238 0.000000\n4.043899 7.004238 0.000000\n0.000000 0.000000 6.565645\nSr Ho\n6 2\ndirect\n0.171719 0.343439 0.250000 Sr\n0.656561 0.828281 0.250000 Sr\n0.171719 0.828281 0.250000 Sr\n0.828281 0.656561 0.750000 Sr\n0.343439 0.171719 0.750000 Sr\n0.828281 0.171719 0.750000 Sr\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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"elements": [
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"Ho"
],
"chemical_system": "Ho-Sr",
"density": 3.8198073382975513,
"density_atomic": 0.02150905843335425,
"volume": 371.9363181232677,
"volume_molar": 27.998160768680712,
"formula_full": "Sr6 Ho2",
"formula_reduced": "Sr3Ho",
"formula_anonymous": "AB3",
"energy": -17.53964274,
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"updated_at": "2021-11-28T01:36:15.452000Z",
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}
]
}