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{
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{
"id": "mp-26609",
"created_at": "2022-09-04T14:42:38.396492Z",
"structure_string": "Li2 Cr4 P6 O24\n1.0\n8.238379 0.000000 0.000000\n4.083458 7.245157 0.000000\n4.077396 2.432769 7.427505\nLi Cr P O\n2 4 6 24\ndirect\n0.255954 0.923392 0.135957 Li\n0.744046 0.076608 0.864043 Li\n0.856655 0.852882 0.430711 Cr\n0.349295 0.356634 0.943332 Cr\n0.650705 0.643366 0.056668 Cr\n0.143345 0.147118 0.569289 Cr\n0.749100 0.466584 0.751691 P\n0.462622 0.032107 0.751850 P\n0.035240 0.750975 0.748688 P\n0.964760 0.249025 0.251312 P\n0.537378 0.967893 0.248150 P\n0.250900 0.533416 0.248309 P\n0.989232 0.201547 0.433947 O\n0.534401 0.490450 0.797744 O\n0.174572 0.541402 0.796999 O\n0.825428 0.458598 0.203001 O\n0.117352 0.740353 0.260573 O\n0.830333 0.790193 0.896208 O\n0.169667 0.209807 0.103792 O\n0.780105 0.491775 0.899242 O\n0.882648 0.259647 0.739427 O\n0.010768 0.798453 0.566053 O\n0.219895 0.508225 0.100758 O\n0.191878 0.383655 0.429023 O\n0.539786 0.154566 0.082157 O\n0.488437 0.176601 0.797984 O\n0.511563 0.823399 0.202016 O\n0.258693 0.117737 0.727917 O\n0.624154 0.995476 0.580318 O\n0.741307 0.882263 0.272083 O\n0.892320 0.098239 0.273316 O\n0.465599 0.509550 0.202256 O\n0.808122 0.616345 0.570977 O\n0.460214 0.845434 0.917843 O\n0.107680 0.901761 0.726684 O\n0.375846 0.004524 0.419682 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9653382774312216,
"density_atomic": 0.08120260833360965,
"volume": 443.33551272268244,
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"formula_full": "Li2 Cr4 P6 O24",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -282.07120572,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.073000Z",
"spacegroup": 2
},
{
"id": "mp-1187114",
"created_at": "2022-09-04T14:42:38.405049Z",
"structure_string": "Sr3 Cr1\n1.0\n-2.780376 2.780376 5.475924\n2.780376 -2.780376 5.475924\n2.780376 2.780376 -5.475924\nSr Cr\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cr-Sr",
"density": 3.087711702464102,
"density_atomic": 0.02362302589019424,
"volume": 169.3263182537667,
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"formula_full": "Sr3 Cr1",
"formula_reduced": "Sr3Cr",
"formula_anonymous": "AB3",
"energy": -12.7032371,
"energy_per_atom": -3.175809275,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.049000Z",
"spacegroup": 139
},
{
"id": "mp-616228",
"created_at": "2022-09-04T14:42:29.058377Z",
"structure_string": "Te16 W4 Cl24\n1.0\n10.722190 6.117171 0.000000\n-10.722190 6.117171 0.000000\n0.000000 5.669974 10.879511\nTe W Cl\n16 4 24\ndirect\n0.550793 0.379880 0.643109 Te\n0.641942 0.225980 0.922713 Te\n0.061740 0.360976 0.502128 Te\n0.774020 0.358058 0.577287 Te\n0.664361 0.894929 0.225157 Te\n0.449207 0.620120 0.356891 Te\n0.379880 0.550793 0.143109 Te\n0.360976 0.061740 0.002128 Te\n0.620120 0.449207 0.856891 Te\n0.335639 0.105071 0.774843 Te\n0.358058 0.774020 0.077287 Te\n0.894929 0.664361 0.725157 Te\n0.225980 0.641942 0.422713 Te\n0.105071 0.335639 0.274843 Te\n0.938260 0.639024 0.497872 Te\n0.639024 0.938260 0.997872 Te\n0.334943 0.103911 0.390290 W\n0.665057 0.896089 0.609710 W\n0.103911 0.334943 0.890290 W\n0.896089 0.665057 0.109710 W\n0.217321 0.285932 0.000032 Cl\n0.561927 0.705908 0.794674 Cl\n0.777024 0.092137 0.422326 Cl\n0.188708 0.540221 0.910782 Cl\n0.222976 0.907863 0.577674 Cl\n0.705908 0.561927 0.294674 Cl\n0.782679 0.714068 0.999968 Cl\n0.387774 0.989569 0.280256 Cl\n0.994243 0.874631 0.128137 Cl\n0.874631 0.994243 0.628137 Cl\n0.989569 0.387774 0.780256 Cl\n0.010431 0.612226 0.219744 Cl\n0.459779 0.811292 0.589218 Cl\n0.540221 0.188708 0.410782 Cl\n0.907863 0.222976 0.077674 Cl\n0.005757 0.125369 0.871863 Cl\n0.125369 0.005757 0.371863 Cl\n0.714068 0.782679 0.499968 Cl\n0.092137 0.777024 0.922326 Cl\n0.811292 0.459779 0.089218 Cl\n0.294092 0.438073 0.705326 Cl\n0.285932 0.217321 0.500032 Cl\n0.612226 0.010431 0.719744 Cl\n0.438073 0.294092 0.205326 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Te",
"W",
"Cl"
],
"chemical_system": "Cl-Te-W",
"density": 4.221072132138142,
"density_atomic": 0.03083040185024792,
"volume": 1427.162714703512,
"volume_molar": 19.5331244440188,
"formula_full": "Te16 W4 Cl24",
"formula_reduced": "Te4WCl6",
"formula_anonymous": "AB4C6",
"energy": -184.15143834999995,
"energy_per_atom": -4.185259962499999,
"energy_above_hull": null,
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"energy_uncorrected": -169.41543835,
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"updated_at": "2021-11-28T01:35:51.033000Z",
"spacegroup": 15
},
{
"id": "mp-1643948",
"created_at": "2022-09-04T14:42:37.971889Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.827496 -0.137848 4.958542\n-3.402989 7.455031 0.110940\n-5.134803 -0.070133 7.101718\nLi Mn O\n14 10 24\ndirect\n0.436100 0.171882 0.756138 Li\n0.897184 0.161472 0.243856 Li\n0.666695 0.166699 0.999989 Li\n0.166672 0.166684 0.499954 Li\n0.420271 0.664563 0.750245 Li\n0.913034 0.668749 0.249744 Li\n0.745879 0.504247 0.744907 Li\n0.272356 0.512150 0.248758 Li\n0.061012 0.821220 0.751174 Li\n0.587392 0.829053 0.255086 Li\n0.494584 0.503203 0.511376 Li\n0.994982 0.505294 0.002747 Li\n0.838722 0.830168 0.488616 Li\n0.338333 0.827956 0.997211 Li\n0.166503 0.666609 0.499964 Mn\n0.666741 0.666709 0.000009 Mn\n0.495285 0.995837 0.502174 Mn\n0.991827 0.996421 0.004433 Mn\n0.341551 0.336976 0.995679 Mn\n0.838190 0.337516 0.497820 Mn\n0.241456 0.992881 0.249140 Mn\n0.743545 0.997643 0.747845 Mn\n0.589849 0.335798 0.252042 Mn\n0.091768 0.340340 0.750903 Mn\n0.581928 0.095366 0.260190 O\n0.045540 0.082482 0.759287 O\n0.751417 0.237987 0.739796 O\n0.287794 0.250863 0.240787 O\n0.331496 0.086237 0.011249 O\n0.837011 0.090503 0.512902 O\n0.001881 0.247020 0.988810 O\n0.496320 0.242864 0.487082 O\n0.416507 0.407995 0.763123 O\n0.879342 0.402753 0.262626 O\n0.916832 0.925315 0.237027 O\n0.453997 0.930576 0.737376 O\n0.677362 0.429613 0.013336 O\n0.173645 0.430192 0.509460 O\n0.159601 0.903099 0.490514 O\n0.656048 0.903713 0.986660 O\n0.746441 0.759645 0.762145 O\n0.245091 0.752901 0.263047 O\n0.088155 0.580389 0.736981 O\n0.586973 0.573712 0.237835 O\n0.965355 0.754580 0.997912 O\n0.466847 0.753988 0.498318 O\n0.866347 0.579380 0.501646 O\n0.368140 0.578757 0.002082 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.859679513109627,
"density_atomic": 0.1082626143034821,
"volume": 443.3663486588847,
"volume_molar": 5.562530333064669,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.85703193,
"energy_per_atom": -7.080354831875,
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"updated_at": "2021-11-28T01:35:47.932000Z",
"spacegroup": 2
},
{
"id": "mp-1174785",
"created_at": "2022-09-04T14:42:38.465064Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.022350 0.000000 0.000000\n1.275662 4.953860 0.000000\n0.477802 1.280054 17.047387\nLi Mn Co O\n8 2 4 14\ndirect\n0.718241 0.570026 0.927081 Li\n0.142038 0.714663 0.785576 Li\n0.564915 0.854227 0.641852 Li\n0.000840 0.993277 0.500851 Li\n0.427589 0.149157 0.356543 Li\n0.862687 0.288945 0.216848 Li\n0.285435 0.427349 0.070986 Li\n0.714529 0.571022 0.429238 Li\n0.990662 0.001104 0.999287 Mn\n0.575356 0.855757 0.145883 Mn\n0.422450 0.143141 0.854153 Co\n0.855603 0.286721 0.711619 Co\n0.283543 0.434041 0.565706 Co\n0.155701 0.708519 0.293607 Co\n0.323437 0.273306 0.958953 O\n0.799660 0.411651 0.815849 O\n0.235902 0.546811 0.671752 O\n0.631421 0.687305 0.538840 O\n0.070423 0.853899 0.383108 O\n0.485043 0.980091 0.249790 O\n0.902856 0.131835 0.105048 O\n0.043894 0.877222 0.893689 O\n0.487215 0.015344 0.751426 O\n0.952797 0.163434 0.609633 O\n0.358665 0.288934 0.476029 O\n0.805893 0.455397 0.319846 O\n0.234021 0.590850 0.186990 O\n0.669183 0.725972 0.039819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066980316759081,
"density_atomic": 0.10970128787060698,
"volume": 255.23857142886135,
"volume_molar": 5.489580730449705,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.43773832,
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"energy_uncorrected": -162.93173832,
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"updated_at": "2021-11-28T01:35:48.176000Z",
"spacegroup": 1
},
{
"id": "mp-1224591",
"created_at": "2022-09-04T14:42:37.915735Z",
"structure_string": "Mg12 C6 Cl6 O42\n1.0\n7.051427 -11.420091 0.000000\n7.051427 11.420091 0.000000\n-11.443903 0.000000 7.012717\nMg C Cl O\n12 6 6 42\ndirect\n0.670272 0.231368 0.259513 Mg\n0.259513 0.670272 0.231368 Mg\n0.231368 0.259513 0.670272 Mg\n0.759513 0.731368 0.170272 Mg\n0.170272 0.759513 0.731368 Mg\n0.731368 0.170272 0.759513 Mg\n0.138584 0.884005 0.542076 Mg\n0.542075 0.138584 0.884005 Mg\n0.884005 0.542075 0.138584 Mg\n0.042076 0.384005 0.638584 Mg\n0.638584 0.042076 0.384005 Mg\n0.384005 0.638584 0.042076 Mg\n0.856859 0.476774 0.318480 C\n0.318480 0.856859 0.476774 C\n0.476774 0.318480 0.856859 C\n0.818480 0.976774 0.356859 C\n0.356859 0.818480 0.976774 C\n0.976774 0.356859 0.818480 C\n0.482559 0.376703 0.195182 Cl\n0.195182 0.482559 0.376703 Cl\n0.376703 0.195182 0.482559 Cl\n0.695182 0.876703 0.982559 Cl\n0.982559 0.695182 0.876703 Cl\n0.876703 0.982559 0.695182 Cl\n0.958233 0.595125 0.345190 O\n0.345190 0.958233 0.595125 O\n0.595125 0.345190 0.958233 O\n0.845190 0.095125 0.458233 O\n0.458233 0.845190 0.095125 O\n0.095125 0.458233 0.845190 O\n0.900052 0.528695 0.455023 O\n0.455023 0.900052 0.528695 O\n0.528695 0.455023 0.900052 O\n0.955023 0.028695 0.400052 O\n0.400052 0.955023 0.028695 O\n0.028695 0.400052 0.955023 O\n0.504780 0.281110 0.287385 O\n0.287385 0.504780 0.281110 O\n0.281110 0.287385 0.504780 O\n0.787385 0.781110 0.004780 O\n0.004780 0.787385 0.781110 O\n0.781110 0.004780 0.787385 O\n0.285762 0.957307 0.767888 O\n0.767888 0.285762 0.957307 O\n0.957307 0.767888 0.285762 O\n0.267888 0.457307 0.785762 O\n0.785762 0.267888 0.457307 O\n0.457307 0.785762 0.267888 O\n0.886878 0.755649 0.348766 O\n0.348766 0.886878 0.755649 O\n0.755649 0.348766 0.886878 O\n0.848766 0.255649 0.386878 O\n0.386878 0.848766 0.255649 O\n0.255649 0.386878 0.848766 O\n0.702627 0.292796 0.152650 O\n0.152650 0.702627 0.292796 O\n0.292796 0.152650 0.702627 O\n0.652650 0.792796 0.202627 O\n0.202627 0.652650 0.792796 O\n0.792796 0.202627 0.652650 O\n0.273633 0.393922 0.204051 O\n0.204051 0.273633 0.393922 O\n0.393922 0.204051 0.273633 O\n0.704051 0.893922 0.773633 O\n0.773633 0.704051 0.893922 O\n0.893922 0.773633 0.704051 O\n",
"nsites": 66,
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"elements": [
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"O"
],
"chemical_system": "C-Cl-Mg-O",
"density": 1.8354640544963985,
"density_atomic": 0.05843607635866475,
"volume": 1129.439279853595,
"volume_molar": 10.305518671441488,
"formula_full": "Mg12 C6 Cl6 O42",
"formula_reduced": "Mg2CClO7",
"formula_anonymous": "ABC2D7",
"energy": -379.92023915,
"energy_per_atom": -5.756367259848485,
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"energy_uncorrected": -373.15823915,
"band_gap": 9.9999999999989e-05,
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"updated_at": "2021-11-28T01:36:03.212000Z",
"spacegroup": 161
},
{
"id": "mp-1193512",
"created_at": "2022-09-04T14:42:37.984087Z",
"structure_string": "Cu3 I6 O20\n1.0\n7.262399 0.000000 0.000000\n-0.492059 7.766686 0.000000\n-0.739367 -2.235592 7.827184\nCu I O\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Cu\n0.418869 0.375384 0.586555 Cu\n0.581131 0.624616 0.413445 Cu\n0.603506 0.875627 0.137137 I\n0.396494 0.124373 0.862863 I\n0.857325 0.399966 0.146676 I\n0.142675 0.600034 0.853324 I\n0.184316 0.852613 0.403425 I\n0.815684 0.147387 0.596575 I\n0.530330 0.189808 0.073474 O\n0.469670 0.810192 0.926526 O\n0.582131 0.652572 0.179364 O\n0.417869 0.347428 0.820636 O\n0.839600 0.834257 0.061917 O\n0.160400 0.165743 0.938083 O\n0.796361 0.475991 0.368175 O\n0.203639 0.524009 0.631825 O\n0.081388 0.529855 0.181950 O\n0.918612 0.470145 0.818050 O\n0.930077 0.182628 0.182658 O\n0.069923 0.817372 0.817342 O\n0.415617 0.811611 0.494915 O\n0.584383 0.188389 0.505085 O\n0.805876 0.919013 0.451940 O\n0.194124 0.080987 0.548060 O\n0.249608 0.897252 0.206490 O\n0.750392 0.102748 0.793510 O\n0.398577 0.418452 0.367726 O\n0.601423 0.581548 0.632274 O\n",
"nsites": 29,
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"elements": [
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"I",
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],
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"density": 4.784459099472794,
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"volume": 441.49053392920723,
"volume_molar": 9.167993584583593,
"formula_full": "Cu3 I6 O20",
"formula_reduced": "Cu3(I3O10)2",
"formula_anonymous": "A3B6C20",
"energy": -140.55408365,
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"updated_at": "2021-11-28T01:36:01.553000Z",
"spacegroup": 2
},
{
"id": "mp-765731",
"created_at": "2022-09-04T14:42:38.016430Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.389395 -3.537816 0.000000\n3.389395 3.537816 0.000000\n0.000000 0.000000 9.765587\nMn O F\n6 2 10\ndirect\n0.012329 0.012329 0.822774 Mn\n0.017247 0.017247 0.500000 Mn\n0.012329 0.012329 0.177226 Mn\n0.510288 0.510288 0.000000 Mn\n0.481693 0.481693 0.662909 Mn\n0.481693 0.481693 0.337091 Mn\n0.189513 0.189513 0.655789 O\n0.189513 0.189513 0.344211 O\n0.199912 0.199912 0.000000 F\n0.695148 0.305226 0.830645 F\n0.691156 0.299273 0.500000 F\n0.695148 0.305226 0.169355 F\n0.305226 0.695148 0.830645 F\n0.299273 0.691156 0.500000 F\n0.305226 0.695148 0.169355 F\n0.796866 0.796866 0.652932 F\n0.796866 0.796866 0.347068 F\n0.820576 0.820576 0.000000 F\n",
"nsites": 18,
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"elements": [
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