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{
"id": "mp-777857",
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"structure_string": "Li16 V8 Si4 P8 O48\n1.0\n8.991391 0.000000 0.000000\n4.487701 7.815320 0.000000\n4.489743 2.500792 13.419480\nLi V Si P O\n16 8 4 8 48\ndirect\n0.452334 0.282922 0.886351 Li\n0.288580 0.867417 0.873783 Li\n0.489943 0.490736 0.999246 Li\n0.371092 0.972846 0.364502 Li\n0.203135 0.630035 0.634093 Li\n0.044867 0.221452 0.613009 Li\n0.128917 0.535699 0.123654 Li\n0.005308 0.996192 0.500051 Li\n0.882609 0.468581 0.861958 Li\n0.957425 0.777823 0.385816 Li\n0.789505 0.374594 0.373825 Li\n0.753041 0.751340 0.249877 Li\n0.633722 0.025027 0.626431 Li\n0.710233 0.123536 0.127640 Li\n0.536182 0.722123 0.124593 Li\n0.241916 0.267298 0.748734 Li\n0.679749 0.679837 0.462532 V\n0.574303 0.565098 0.787459 V\n0.179280 0.182022 0.962859 V\n0.073344 0.070450 0.287460 V\n0.932839 0.925396 0.713044 V\n0.824955 0.819917 0.037639 V\n0.424284 0.432876 0.212335 V\n0.320252 0.319722 0.537066 V\n0.422655 0.125645 0.125153 Si\n0.171147 0.577761 0.873704 Si\n0.075317 0.376010 0.374527 Si\n0.922608 0.626475 0.623343 Si\n0.874704 0.169510 0.877173 P\n0.330584 0.921193 0.628179 P\n0.370067 0.672037 0.378493 P\n0.826717 0.424999 0.126832 P\n0.577507 0.871625 0.875637 P\n0.628898 0.325817 0.623474 P\n0.670360 0.078694 0.370868 P\n0.126756 0.830806 0.123968 P\n0.842945 0.045022 0.972814 O\n0.713994 0.350725 0.886950 O\n0.691075 0.900421 0.361805 O\n0.591135 0.392187 0.718858 O\n0.527604 0.709193 0.368854 O\n0.387711 0.795721 0.724184 O\n0.615013 0.954102 0.134167 O\n0.365864 0.540442 0.884484 O\n0.459750 0.853065 0.534471 O\n0.456930 0.295828 0.113128 O\n0.196802 0.388479 0.861845 O\n0.342959 0.544632 0.472615 O\n0.294429 0.081618 0.226976 O\n0.042279 0.650570 0.974500 O\n0.147463 0.959595 0.615070 O\n0.349954 0.166425 0.024660 O\n0.104348 0.709592 0.772497 O\n0.203637 0.850092 0.388792 O\n0.038281 0.197722 0.866328 O\n0.148104 0.334040 0.475619 O\n0.116761 0.459111 0.635700 O\n0.206050 0.418824 0.273690 O\n0.907199 0.102777 0.783090 O\n0.042803 0.204285 0.386631 O\n0.946858 0.802707 0.612756 O\n0.098299 0.894257 0.218339 O\n0.792661 0.581182 0.723412 O\n0.881938 0.545452 0.363145 O\n0.854419 0.666268 0.521415 O\n0.965613 0.798104 0.136948 O\n0.793968 0.145784 0.616447 O\n0.890399 0.299914 0.221437 O\n0.640980 0.839960 0.970647 O\n0.855125 0.041858 0.380681 O\n0.950072 0.360755 0.031058 O\n0.701871 0.906107 0.779987 O\n0.662098 0.449668 0.528659 O\n0.800548 0.606071 0.136454 O\n0.550971 0.707396 0.885166 O\n0.545730 0.145050 0.466281 O\n0.641349 0.460539 0.119059 O\n0.393651 0.030053 0.866515 O\n0.610404 0.204029 0.275877 O\n0.471771 0.288921 0.632045 O\n0.406289 0.607413 0.282543 O\n0.309790 0.099681 0.637385 O\n0.292167 0.652515 0.111825 O\n0.154800 0.958335 0.028885 O\n",
"nsites": 84,
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"elements": [
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"V",
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"P",
"O"
],
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"density_atomic": 0.0890778958536122,
"volume": 942.9948832428972,
"volume_molar": 6.7605332414863,
"formula_full": "Li16 V8 Si4 P8 O48",
"formula_reduced": "Li4V2Si(PO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -632.71391183,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.665000Z",
"spacegroup": 1
},
{
"id": "mp-667286",
"created_at": "2022-09-04T14:42:00.448466Z",
"structure_string": "Re24 Te28 Se32\n1.0\n12.859300 0.000000 0.000000\n0.000000 12.906301 0.000000\n0.000000 0.000000 14.383823\nRe Te Se\n24 28 32\ndirect\n0.507913 0.365680 0.449559 Re\n0.992087 0.365680 0.949559 Re\n0.440082 0.547829 0.389065 Re\n0.132707 0.970251 0.452200 Re\n0.992087 0.865680 0.550441 Re\n0.492087 0.634320 0.550441 Re\n0.507913 0.865680 0.050441 Re\n0.867293 0.029749 0.547800 Re\n0.492087 0.134320 0.949559 Re\n0.367293 0.470251 0.547800 Re\n0.007913 0.134320 0.449559 Re\n0.059918 0.047829 0.610935 Re\n0.132707 0.470251 0.047800 Re\n0.940082 0.452171 0.110935 Re\n0.559918 0.952171 0.889065 Re\n0.940082 0.952171 0.389065 Re\n0.059918 0.547829 0.889065 Re\n0.007913 0.634320 0.050441 Re\n0.367293 0.970251 0.952200 Re\n0.632707 0.529749 0.452200 Re\n0.559918 0.452171 0.610935 Re\n0.632707 0.029749 0.047800 Re\n0.440082 0.047829 0.110935 Re\n0.867293 0.529749 0.952200 Re\n0.675548 0.077185 0.624964 Te\n0.175548 0.922815 0.875036 Te\n0.544404 0.175742 0.367227 Te\n0.955596 0.175742 0.867227 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.644118 0.385273 0.777274 Te\n0.675548 0.577185 0.875036 Te\n0.355882 0.114727 0.277274 Te\n0.644118 0.885273 0.722726 Te\n0.455596 0.324258 0.867227 Te\n0.824452 0.577185 0.375036 Te\n0.824452 0.077185 0.124964 Te\n0.455596 0.824258 0.632773 Te\n0.855882 0.885273 0.222726 Te\n0.044404 0.324258 0.367227 Te\n0.000000 0.000000 0.000000 Te\n0.144118 0.614727 0.722726 Te\n0.324452 0.922815 0.375036 Te\n0.324452 0.422815 0.124964 Te\n0.044404 0.824258 0.132773 Te\n0.955596 0.675742 0.632773 Te\n0.144118 0.114727 0.777274 Te\n0.855882 0.385273 0.277274 Te\n0.175548 0.422815 0.624964 Te\n0.500000 0.500000 0.000000 Te\n0.355882 0.614727 0.222726 Te\n0.544404 0.675742 0.132773 Te\n0.322400 0.888796 0.107960 Se\n0.423277 0.553441 0.700103 Se\n0.177600 0.388796 0.892040 Se\n0.576723 0.446559 0.299897 Se\n0.822400 0.611204 0.107960 Se\n0.439195 0.295767 0.601989 Se\n0.322400 0.388796 0.392040 Se\n0.693368 0.354172 0.513173 Se\n0.306632 0.645828 0.486827 Se\n0.193368 0.645828 0.986827 Se\n0.060805 0.795767 0.398011 Se\n0.076723 0.553441 0.200103 Se\n0.677600 0.111204 0.892040 Se\n0.939195 0.204233 0.601989 Se\n0.060805 0.295767 0.101989 Se\n0.923277 0.446559 0.799897 Se\n0.560805 0.704233 0.398011 Se\n0.677600 0.611204 0.607960 Se\n0.939195 0.704233 0.898011 Se\n0.693368 0.854172 0.986827 Se\n0.806632 0.354172 0.013173 Se\n0.806632 0.854172 0.486827 Se\n0.923277 0.946559 0.700103 Se\n0.306632 0.145828 0.013173 Se\n0.822400 0.111204 0.392040 Se\n0.076723 0.053441 0.299897 Se\n0.439195 0.795767 0.898011 Se\n0.193368 0.145828 0.513173 Se\n0.560805 0.204233 0.101989 Se\n0.423277 0.053441 0.799897 Se\n0.177600 0.888796 0.607960 Se\n0.576723 0.946559 0.200103 Se\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Re",
"Te",
"Se"
],
"chemical_system": "Re-Se-Te",
"density": 7.351373833063373,
"density_atomic": 0.0351872914409379,
"volume": 2387.2255169453592,
"volume_molar": 17.11453343917705,
"formula_full": "Re24 Te28 Se32",
"formula_reduced": "Re6Te7Se8",
"formula_anonymous": "A6B7C8",
"energy": -552.71019085,
"energy_per_atom": -6.579883224404762,
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"updated_at": "2021-11-28T01:35:34.694000Z",
"spacegroup": 61
},
{
"id": "mp-1218945",
"created_at": "2022-09-04T14:42:00.536007Z",
"structure_string": "Sr20 P12 Br3 Cl1 O48\n1.0\n10.106102 0.000000 0.000000\n5.052652 11.365075 0.000000\n5.052662 2.114134 11.166719\nSr P Br Cl O\n20 12 3 1 48\ndirect\n0.666870 0.582379 0.084283 Sr\n0.666479 0.082358 0.584333 Sr\n0.333433 0.665647 0.667584 Sr\n0.333217 0.165716 0.167699 Sr\n0.333130 0.417621 0.915717 Sr\n0.333521 0.917642 0.415667 Sr\n0.666567 0.334353 0.332416 Sr\n0.666783 0.834284 0.832301 Sr\n0.995965 0.254541 0.006588 Sr\n0.995551 0.756706 0.506767 Sr\n0.740917 0.622814 0.372801 Sr\n0.742968 0.121901 0.874020 Sr\n0.263444 0.495426 0.245498 Sr\n0.261197 0.995442 0.747479 Sr\n0.004035 0.745459 0.993412 Sr\n0.004449 0.243294 0.493233 Sr\n0.259083 0.377186 0.627199 Sr\n0.257032 0.878099 0.125980 Sr\n0.736556 0.504574 0.754502 Sr\n0.738803 0.004558 0.252521 Sr\n0.590824 0.311451 0.061360 P\n0.590583 0.811610 0.561404 P\n0.036411 0.420401 0.170184 P\n0.036377 0.920456 0.670371 P\n0.373046 0.143196 0.893124 P\n0.372807 0.643323 0.393099 P\n0.409176 0.688549 0.938640 P\n0.409417 0.188390 0.438596 P\n0.963589 0.579599 0.829816 P\n0.963623 0.079544 0.329629 P\n0.626954 0.856804 0.106876 P\n0.627193 0.356677 0.606901 P\n0.000000 0.500000 0.500000 Br\n0.000011 0.750783 0.249219 Br\n0.999989 0.249217 0.750781 Br\n0.000000 0.000000 0.000000 Cl\n0.641502 0.346559 0.922403 O\n0.641499 0.846683 0.422367 O\n0.089460 0.532914 0.108610 O\n0.089477 0.032851 0.608705 O\n0.269051 0.256788 0.832724 O\n0.268996 0.756892 0.332506 O\n0.357692 0.827668 0.903906 O\n0.358646 0.327451 0.403493 O\n0.910423 0.641272 0.717336 O\n0.910769 0.140705 0.216942 O\n0.731483 0.917243 0.993506 O\n0.731008 0.417215 0.493250 O\n0.358498 0.653441 0.077597 O\n0.358501 0.153317 0.577633 O\n0.910540 0.467086 0.891390 O\n0.910523 0.967149 0.391295 O\n0.730949 0.743212 0.167276 O\n0.731004 0.243108 0.667494 O\n0.642308 0.172332 0.096094 O\n0.641354 0.672549 0.596507 O\n0.089577 0.358728 0.282664 O\n0.089231 0.859295 0.783058 O\n0.268517 0.082757 0.006494 O\n0.268992 0.582785 0.506750 O\n0.412009 0.356531 0.106824 O\n0.411671 0.856997 0.607019 O\n0.124316 0.330828 0.080854 O\n0.124608 0.830865 0.581149 O\n0.463875 0.186983 0.937338 O\n0.463503 0.687330 0.437287 O\n0.587991 0.643469 0.893176 O\n0.588329 0.143003 0.392981 O\n0.875684 0.669172 0.919146 O\n0.875392 0.169135 0.418851 O\n0.536125 0.813017 0.062662 O\n0.536497 0.312670 0.562713 O\n0.654725 0.367178 0.117286 O\n0.654854 0.867188 0.617257 O\n0.860712 0.452401 0.202454 O\n0.860804 0.952315 0.702437 O\n0.484519 0.555384 0.305385 O\n0.484430 0.055267 0.805442 O\n0.345275 0.632822 0.882714 O\n0.345146 0.132812 0.382743 O\n0.139288 0.547599 0.797546 O\n0.139196 0.047685 0.297563 O\n0.515481 0.444616 0.694615 O\n0.515570 0.944733 0.194558 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
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"P",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-O-P-Sr",
"density": 4.100586164201263,
"density_atomic": 0.06549342689010478,
"volume": 1282.5714577578676,
"volume_molar": 9.195030777828897,
"formula_full": "Sr20 P12 Br3 Cl1 O48",
"formula_reduced": "Sr20P12Br3ClO48",
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"energy": -620.54960591,
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"updated_at": "2021-11-28T01:35:40.823000Z",
"spacegroup": 2
},
{
"id": "mp-685544",
"created_at": "2022-09-04T14:42:05.111285Z",
"structure_string": "Ga24 Cu12 O48\n1.0\n2.989504 5.118807 0.000000\n-2.989504 5.118807 0.000000\n0.000000 0.289632 28.862457\nGa Cu O\n24 12 48\ndirect\n0.995550 0.995550 0.000801 Ga\n0.662711 0.662711 0.166703 Ga\n0.170617 0.661794 0.103868 Ga\n0.661794 0.170617 0.103868 Ga\n0.334523 0.334523 0.021972 Ga\n0.329356 0.329356 0.331422 Ga\n0.835005 0.332032 0.270970 Ga\n0.332032 0.835005 0.270970 Ga\n0.000956 0.000956 0.188890 Ga\n0.004041 0.004041 0.376482 Ga\n0.995641 0.995641 0.498797 Ga\n0.499923 0.000048 0.437274 Ga\n0.000048 0.499923 0.437274 Ga\n0.671136 0.671136 0.542735 Ga\n0.662141 0.662141 0.665542 Ga\n0.166694 0.666663 0.604177 Ga\n0.666663 0.166694 0.604177 Ga\n0.337732 0.337732 0.709460 Ga\n0.328992 0.328992 0.832364 Ga\n0.833482 0.333319 0.770833 Ga\n0.333319 0.833482 0.770833 Ga\n0.004560 0.004560 0.875226 Ga\n0.502369 0.995987 0.936767 Ga\n0.995987 0.502369 0.936767 Ga\n0.670156 0.670156 0.041523 Cu\n0.336533 0.336533 0.208660 Cu\n0.171647 0.171647 0.103686 Cu\n0.836173 0.836173 0.270698 Cu\n0.666648 0.666648 0.353940 Cu\n0.500031 0.500031 0.437372 Cu\n0.333395 0.333395 0.520744 Cu\n0.166726 0.166726 0.604165 Cu\n0.000073 0.000073 0.687520 Cu\n0.833282 0.833282 0.770916 Cu\n0.666714 0.666714 0.854123 Cu\n0.501919 0.501919 0.936807 Cu\n0.485624 0.485624 0.064148 O\n0.029669 0.491369 0.063659 O\n0.337408 0.337408 0.140846 O\n0.491369 0.029669 0.063659 O\n0.150062 0.150062 0.231976 O\n0.836082 0.312354 0.145397 O\n0.994836 0.994836 0.066386 O\n0.312354 0.836082 0.145397 O\n0.698783 0.155395 0.230907 O\n0.005329 0.005329 0.311560 O\n0.155395 0.698783 0.230907 O\n0.842177 0.842177 0.144617 O\n0.828256 0.828256 0.399137 O\n0.500370 0.984973 0.310303 O\n0.660632 0.660632 0.232126 O\n0.984973 0.500370 0.310303 O\n0.348039 0.834518 0.398170 O\n0.672823 0.672823 0.476672 O\n0.834518 0.348039 0.398170 O\n0.504791 0.504791 0.309316 O\n0.495229 0.495229 0.565408 O\n0.165608 0.651606 0.477187 O\n0.327001 0.327001 0.398210 O\n0.651606 0.165608 0.477187 O\n0.339698 0.339698 0.643226 O\n0.014832 0.501004 0.564550 O\n0.171635 0.171635 0.476357 O\n0.501004 0.014832 0.564550 O\n0.162115 0.162115 0.732036 O\n0.832072 0.318526 0.643815 O\n0.318526 0.832072 0.643815 O\n0.993700 0.993700 0.565081 O\n0.006634 0.006634 0.809365 O\n0.681676 0.167793 0.731114 O\n0.167793 0.681676 0.731114 O\n0.837906 0.837906 0.642905 O\n0.831756 0.831756 0.898125 O\n0.497933 0.986270 0.810473 O\n0.660134 0.660134 0.731792 O\n0.986270 0.497933 0.810473 O\n0.671085 0.671085 0.971564 O\n0.344301 0.838099 0.897175 O\n0.504199 0.504199 0.809514 O\n0.838099 0.344301 0.897175 O\n0.166477 0.646848 0.979142 O\n0.646848 0.166477 0.979142 O\n0.328251 0.328251 0.899229 O\n0.175553 0.175553 0.978290 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Cu-Ga-O",
"density": 6.0227314630950675,
"density_atomic": 0.09509290118447049,
"volume": 883.3466952180647,
"volume_molar": 6.332902545814291,
"formula_full": "Ga24 Cu12 O48",
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"energy": -512.9307593,
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"updated_at": "2021-11-28T01:35:39.297000Z",
"spacegroup": 8
},
{
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