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{
"id": "mp-559339",
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"structure_string": "Sr8 Tl3 Cr1 Cu4 O20\n1.0\n7.622899 -8.995221 0.000000\n7.622899 8.995221 0.000000\n0.000000 0.000000 3.702758\nSr Tl Cr Cu O\n8 3 1 4 20\ndirect\n0.472377 0.774644 0.500000 Sr\n0.225356 0.527623 0.500000 Sr\n0.013200 0.732441 0.500000 Sr\n0.732441 0.013200 0.500000 Sr\n0.774644 0.472377 0.500000 Sr\n0.986800 0.267559 0.500000 Sr\n0.267559 0.986800 0.500000 Sr\n0.527623 0.225356 0.500000 Sr\n0.726741 0.726741 0.000000 Tl\n0.500000 0.500000 0.000000 Tl\n0.273259 0.273259 0.000000 Tl\n0.000000 0.000000 0.000000 Cr\n0.752757 0.247243 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.247243 0.752757 0.000000 Cu\n0.616480 0.383520 0.000000 O\n0.916076 0.916076 0.500000 O\n0.096980 0.903020 0.000000 O\n0.136921 0.365003 0.000000 O\n0.369209 0.879710 0.000000 O\n0.083924 0.083924 0.500000 O\n0.120290 0.630791 0.000000 O\n0.903020 0.096980 0.000000 O\n0.374826 0.374826 0.500000 O\n0.383520 0.616480 0.000000 O\n0.634997 0.863079 0.000000 O\n0.879710 0.369209 0.000000 O\n0.863079 0.634997 0.000000 O\n0.000000 0.500000 0.500000 O\n0.763994 0.236006 0.500000 O\n0.500000 0.000000 0.500000 O\n0.365003 0.136921 0.000000 O\n0.236006 0.763994 0.500000 O\n0.625174 0.625174 0.500000 O\n0.630791 0.120290 0.000000 O\n",
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"formula_full": "Sr8 Tl3 Cr1 Cu4 O20",
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"spacegroup": 65
},
{
"id": "mp-1237061",
"created_at": "2022-09-04T14:41:46.592978Z",
"structure_string": "Al2 Tl2 Fe4 F4\n1.0\n2.669099 7.655861 0.000000\n-2.669099 7.655861 0.000000\n0.000000 0.137386 5.156863\nAl Tl Fe F\n2 2 4 4\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.139969 0.860031 0.250000 Tl\n0.860031 0.139969 0.750000 Tl\n0.039792 0.633998 0.531552 Fe\n0.960208 0.366002 0.468448 Fe\n0.366002 0.960208 0.968448 Fe\n0.633998 0.039792 0.031552 Fe\n0.722858 0.559581 0.080382 F\n0.277142 0.440419 0.919618 F\n0.440419 0.277142 0.419618 F\n0.559581 0.722858 0.580382 F\n",
"nsites": 12,
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"elements": [
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"F"
],
"chemical_system": "Al-F-Fe-Tl",
"density": 6.004662772902344,
"density_atomic": 0.05693861961505969,
"volume": 210.7532652025537,
"volume_molar": 10.576548572328237,
"formula_full": "Al2 Tl2 Fe4 F4",
"formula_reduced": "AlTlFe2F2",
"formula_anonymous": "ABC2D2",
"energy": -61.67009288999999,
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"updated_at": "2021-11-28T01:35:42.425000Z",
"spacegroup": 15
},
{
"id": "mp-755482",
"created_at": "2022-09-04T14:41:50.045200Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.301231 0.000000 0.000000\n0.016761 5.793762 0.000000\n0.005540 1.468981 8.038979\nLi Mn B O\n2 4 4 12\ndirect\n0.339471 0.054559 0.264931 Li\n0.660529 0.945441 0.735069 Li\n0.178281 0.188013 0.568586 Mn\n0.298201 0.345017 0.916735 Mn\n0.701799 0.654983 0.083265 Mn\n0.821719 0.811987 0.431414 Mn\n0.825099 0.153691 0.097084 B\n0.670822 0.326126 0.412182 B\n0.329178 0.673874 0.587818 B\n0.174901 0.846309 0.902916 B\n0.081453 0.163900 0.105537 O\n0.310255 0.041982 0.815420 O\n0.801899 0.145095 0.515414 O\n0.419596 0.310214 0.385840 O\n0.806207 0.516798 0.326777 O\n0.322777 0.662729 0.984847 O\n0.677223 0.337271 0.015153 O\n0.193793 0.483202 0.673223 O\n0.580404 0.689786 0.614160 O\n0.198101 0.854905 0.484586 O\n0.689745 0.958018 0.184580 O\n0.918547 0.836100 0.894463 O\n",
"nsites": 22,
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"elements": [
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"B",
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],
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"density_atomic": 0.08910137513718236,
"volume": 246.90976953081068,
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"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.78183459,
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"updated_at": "2021-11-28T01:35:27.496000Z",
"spacegroup": 2
},
{
"id": "mp-1220140",
"created_at": "2022-09-04T14:41:46.608513Z",
"structure_string": "Ni2 P2 Se3 S3\n1.0\n5.971549 0.000000 0.000000\n-2.956650 -5.232325 0.000000\n-2.000195 0.018707 -6.703400\nNi P Se S\n2 2 3 3\ndirect\n0.331774 0.671320 0.995553 Ni\n0.665293 0.322910 0.994796 Ni\n0.955719 0.010571 0.837616 P\n0.043937 0.000443 0.164385 P\n0.570599 0.649484 0.757924 Se\n0.076003 0.642503 0.238412 Se\n0.435146 0.356410 0.239455 Se\n0.270210 0.002851 0.777622 S\n0.722117 0.999721 0.218367 S\n0.929202 0.343786 0.775869 S\n",
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"elements": [
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"Se",
"S"
],
"chemical_system": "Ni-P-S-Se",
"density": 4.062461647839627,
"density_atomic": 0.047744478365202944,
"volume": 209.44830360296038,
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"formula_full": "Ni2 P2 Se3 S3",
"formula_reduced": "Ni2P2(SeS)3",
"formula_anonymous": "A2B2C3D3",
"energy": -49.87642811,
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"updated_at": "2021-11-28T01:35:25.069000Z",
"spacegroup": 1
},
{
"id": "mp-1175952",
"created_at": "2022-09-04T14:41:50.594149Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.992909 0.000000 0.000000\n0.400255 6.008795 0.000000\n2.061568 0.539155 9.641122\nLi Mn Co O\n9 2 5 16\ndirect\n0.252022 0.004621 0.255331 Li\n0.250414 0.251193 0.746844 Li\n0.245417 0.496168 0.254938 Li\n0.749251 0.250478 0.252871 Li\n0.752597 0.494798 0.745931 Li\n0.747521 0.751168 0.253030 Li\n0.252574 0.747105 0.746933 Li\n0.750646 0.005080 0.743805 Li\n0.000555 0.249749 0.499940 Li\n0.999199 0.003488 0.000177 Mn\n0.501289 0.746682 0.999475 Mn\n0.000353 0.497787 0.999854 Co\n0.999569 0.749258 0.499710 Co\n0.504760 0.491399 0.495468 Co\n0.494183 0.008830 0.504713 Co\n0.499453 0.252144 0.000605 Co\n0.131584 0.760049 0.117368 O\n0.159764 0.998871 0.614479 O\n0.136898 0.265605 0.116495 O\n0.631800 0.015724 0.115741 O\n0.611456 0.261806 0.613716 O\n0.638338 0.505983 0.113730 O\n0.151289 0.518805 0.608133 O\n0.639332 0.762509 0.615047 O\n0.388390 0.239238 0.385852 O\n0.361074 0.483489 0.886152 O\n0.360928 0.737784 0.385665 O\n0.839739 0.501751 0.386255 O\n0.870217 0.734144 0.882835 O\n0.848907 0.980370 0.391284 O\n0.368254 0.990918 0.884467 O\n0.862227 0.243005 0.883155 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.11063215229780567,
"volume": 289.24683589143825,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.14986217,
"energy_per_atom": -6.4734331928125,
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"updated_at": "2021-11-28T01:35:27.608000Z",
"spacegroup": 1
},
{
"id": "mp-757018",
"created_at": "2022-09-04T14:41:35.846178Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.129958 2.883025 -0.015488\n-4.129968 2.883039 0.015473\n-0.466262 -0.000042 15.933794\nLi Co P O\n4 4 4 16\ndirect\n0.299214 0.750040 0.742862 Li\n0.249967 0.700791 0.242865 Li\n0.749967 0.299295 0.757115 Li\n0.700712 0.250039 0.257110 Li\n0.919400 0.605516 0.582328 Co\n0.394478 0.080595 0.082327 Co\n0.605567 0.919412 0.917668 Co\n0.080586 0.394434 0.417669 Co\n0.250099 0.277938 0.629016 P\n0.277983 0.250137 0.870990 P\n0.722060 0.749899 0.129018 P\n0.749860 0.722019 0.370989 P\n0.082344 0.390348 0.690838 O\n0.609654 0.917650 0.190839 O\n0.390376 0.082341 0.809172 O\n0.917660 0.609623 0.309172 O\n0.954857 0.181374 0.863529 O\n0.818627 0.045144 0.363529 O\n0.181329 0.954776 0.636491 O\n0.045224 0.818662 0.136492 O\n0.435086 0.569361 0.852897 O\n0.430640 0.564919 0.352897 O\n0.569358 0.435032 0.647096 O\n0.564963 0.430636 0.147094 O\n0.155940 0.364297 0.540773 O\n0.635702 0.844059 0.040772 O\n0.364393 0.156049 0.959228 O\n0.843954 0.635615 0.459228 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 2.815924320952986,
"density_atomic": 0.07380076308419639,
"volume": 379.3998710833911,
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"formula_full": "Li4 Co4 P4 O16",
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"updated_at": "2021-11-28T01:35:27.519000Z",
"spacegroup": 15
},
{
"id": "mp-1176902",
"created_at": "2022-09-04T14:41:35.854157Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.881398 8.512321 0.000000\n-4.881398 8.512321 0.000000\n0.000000 0.024886 14.002734\nLi V P O\n12 6 16 58\ndirect\n0.899155 0.763594 0.938088 Li\n0.763594 0.899155 0.438088 Li\n0.900040 0.334728 0.440101 Li\n0.762456 0.335046 0.939886 Li\n0.334728 0.900040 0.940101 Li\n0.665141 0.233942 0.559589 Li\n0.335046 0.762456 0.439886 Li\n0.233942 0.665141 0.059589 Li\n0.235397 0.098610 0.560798 Li\n0.098610 0.235397 0.060798 Li\n0.948022 0.014149 0.005092 Li\n0.014149 0.948022 0.505092 Li\n0.564962 0.434798 0.750480 V\n0.434798 0.564962 0.250480 V\n0.563450 0.002662 0.246706 V\n0.438514 0.998695 0.752416 V\n0.002662 0.563450 0.746706 V\n0.998695 0.438514 0.252416 V\n0.914465 0.774049 0.155945 P\n0.774049 0.914465 0.655945 P\n0.913200 0.313129 0.658673 P\n0.671299 0.662657 0.869414 P\n0.662657 0.671299 0.369414 P\n0.776601 0.313638 0.157246 P\n0.690141 0.224040 0.341252 P\n0.313129 0.913200 0.158673 P\n0.693066 0.085681 0.840669 P\n0.313638 0.776601 0.657246 P\n0.224040 0.690141 0.841252 P\n0.334367 0.330578 0.631291 P\n0.330578 0.334367 0.131291 P\n0.085681 0.693066 0.340669 P\n0.225845 0.086664 0.342381 P\n0.086664 0.225845 0.842381 P\n0.992575 0.801494 0.421116 O\n0.912548 0.747255 0.660685 O\n0.801494 0.992575 0.921116 O\n0.747255 0.912548 0.160685 O\n0.918261 0.615722 0.170405 O\n0.815131 0.672326 0.827315 O\n0.906087 0.471381 0.670449 O\n0.000352 0.219171 0.930687 O\n0.919408 0.340550 0.162254 O\n0.672326 0.815131 0.327315 O\n0.615722 0.918261 0.670405 O\n0.807727 0.515042 0.330242 O\n0.674743 0.659475 0.976107 O\n0.659475 0.674743 0.476107 O\n0.680535 0.508377 0.828595 O\n0.471381 0.906087 0.170449 O\n0.515042 0.807727 0.830242 O\n0.745137 0.334507 0.659585 O\n0.797204 0.203961 0.248621 O\n0.776846 0.226287 0.430282 O\n0.789202 0.225399 0.066934 O\n0.619097 0.468594 0.169980 O\n0.508377 0.680535 0.328595 O\n0.660620 0.257886 0.842125 O\n0.468594 0.619097 0.669980 O\n0.340550 0.919408 0.662254 O\n0.788986 0.013746 0.742329 O\n0.776722 0.998281 0.564728 O\n0.219171 0.000352 0.430687 O\n0.667419 0.080765 0.341377 O\n0.532088 0.379957 0.327727 O\n0.334507 0.745137 0.159585 O\n0.488124 0.322573 0.670799 O\n0.379957 0.532088 0.827727 O\n0.226287 0.776846 0.930282 O\n0.225399 0.789202 0.566934 O\n0.203961 0.797204 0.748621 O\n0.257886 0.660620 0.342125 O\n0.480309 0.188648 0.178463 O\n0.539196 0.081702 0.833483 O\n0.322573 0.488124 0.170799 O\n0.328932 0.331743 0.025166 O\n0.331743 0.328932 0.525166 O\n0.188648 0.480309 0.678463 O\n0.380457 0.086217 0.331958 O\n0.324146 0.187058 0.673366 O\n0.080765 0.667419 0.841377 O\n0.013746 0.788986 0.242329 O\n0.998281 0.776722 0.064728 O\n0.081702 0.539196 0.333483 O\n0.187058 0.324146 0.173366 O\n0.086217 0.380457 0.831958 O\n0.257376 0.080575 0.842045 O\n0.224871 0.000621 0.069510 O\n0.202452 0.001175 0.250060 O\n0.080575 0.257376 0.342045 O\n0.000621 0.224871 0.569510 O\n0.001175 0.202452 0.750060 O\n",
"nsites": 92,
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"elements": [
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],
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
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"energy": -695.36778145,
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},
{
"id": "mp-1175992",
"created_at": "2022-09-04T14:41:46.615406Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.974657 0.000000 0.000000\n-0.143894 8.078926 0.000000\n-0.870298 -0.152161 11.898198\nLi Mn Co O\n9 2 5 16\ndirect\n0.992619 0.009150 0.249911 Li\n0.499264 0.749217 0.625626 Li\n0.999398 0.490233 0.002779 Li\n0.504114 0.252721 0.375020 Li\n0.004236 0.001304 0.746523 Li\n0.504342 0.745856 0.124082 Li\n0.001981 0.496735 0.500881 Li\n0.493583 0.254242 0.880613 Li\n0.507308 0.254608 0.118961 Li\n0.997729 0.007228 0.002698 Mn\n0.503142 0.749279 0.374691 Mn\n0.998174 0.499721 0.750164 Co\n0.997848 0.001521 0.501132 Co\n0.488946 0.747474 0.876277 Co\n0.007546 0.488119 0.244358 Co\n0.499479 0.250634 0.625659 Co\n0.522569 0.999232 0.109677 O\n0.974132 0.763156 0.498124 O\n0.475713 0.511059 0.867193 O\n0.994767 0.273863 0.252923 O\n0.475277 0.011815 0.620125 O\n0.969004 0.759386 0.991354 O\n0.477017 0.508872 0.370155 O\n0.973399 0.261326 0.742676 O\n0.526872 0.992706 0.378912 O\n0.025351 0.739790 0.756768 O\n0.526579 0.500280 0.135054 O\n0.026424 0.237592 0.507378 O\n0.473284 0.989181 0.888997 O\n0.026571 0.732235 0.253325 O\n0.526888 0.489008 0.630868 O\n0.006447 0.232455 0.997092 O\n",
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],
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{
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