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{
"id": "mp-19408",
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"structure_string": "Li4 V8 O20\n1.0\n3.642142 0.000000 0.000000\n0.000000 9.891080 0.000000\n0.000000 0.000000 11.118627\nLi V O\n4 8 20\ndirect\n0.250000 0.177021 0.778349 Li\n0.750000 0.822979 0.221651 Li\n0.750000 0.322979 0.278349 Li\n0.250000 0.677021 0.721651 Li\n0.250000 0.376822 0.504122 V\n0.750000 0.623178 0.495878 V\n0.750000 0.123178 0.004122 V\n0.250000 0.876822 0.995878 V\n0.250000 0.067267 0.403182 V\n0.750000 0.932733 0.596818 V\n0.750000 0.432733 0.903182 V\n0.250000 0.567267 0.096818 V\n0.250000 0.240836 0.369156 O\n0.750000 0.759164 0.630844 O\n0.750000 0.259164 0.869156 O\n0.250000 0.740836 0.130844 O\n0.250000 0.481063 0.222544 O\n0.750000 0.518937 0.777456 O\n0.750000 0.018937 0.722544 O\n0.250000 0.981063 0.277456 O\n0.250000 0.280980 0.626539 O\n0.750000 0.719020 0.373461 O\n0.750000 0.219020 0.126539 O\n0.250000 0.780980 0.873461 O\n0.250000 0.572115 0.549272 O\n0.750000 0.427885 0.450728 O\n0.750000 0.927885 0.049272 O\n0.250000 0.072115 0.950728 O\n0.250000 0.440883 0.955999 O\n0.750000 0.559117 0.044001 O\n0.750000 0.059117 0.455999 O\n0.250000 0.940883 0.544001 O\n",
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{
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"structure_string": "Sr1 Mg30 V1 O32\n1.0\n8.596526 0.000000 0.000000\n0.000000 8.596526 0.000000\n0.000000 0.000000 8.637798\nSr Mg V O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.255376 0.245659 Mg\n0.000000 0.255376 0.754341 Mg\n0.000000 0.744624 0.245659 Mg\n0.000000 0.744624 0.754341 Mg\n0.500000 0.250544 0.249338 Mg\n0.500000 0.250544 0.750662 Mg\n0.500000 0.749456 0.249338 Mg\n0.500000 0.749456 0.750662 Mg\n0.255376 0.000000 0.245659 Mg\n0.255376 0.000000 0.754341 Mg\n0.250544 0.500000 0.249338 Mg\n0.250544 0.500000 0.750662 Mg\n0.744624 0.000000 0.245659 Mg\n0.744624 0.000000 0.754341 Mg\n0.749456 0.500000 0.249338 Mg\n0.749456 0.500000 0.750662 Mg\n0.250840 0.250840 0.000000 Mg\n0.255101 0.255101 0.500000 Mg\n0.250840 0.749160 0.000000 Mg\n0.255101 0.744899 0.500000 Mg\n0.749160 0.250840 0.000000 Mg\n0.744899 0.255101 0.500000 Mg\n0.749160 0.749160 0.000000 Mg\n0.744899 0.744899 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.256767 0.000000 0.000000 O\n0.270707 0.000000 0.500000 O\n0.251180 0.500000 0.000000 O\n0.253883 0.500000 0.500000 O\n0.743233 0.000000 0.000000 O\n0.729293 0.000000 0.500000 O\n0.748820 0.500000 0.000000 O\n0.746117 0.500000 0.500000 O\n0.249695 0.249695 0.249892 O\n0.249695 0.249695 0.750108 O\n0.249695 0.750305 0.249892 O\n0.249695 0.750305 0.750108 O\n0.750305 0.249695 0.249892 O\n0.750305 0.249695 0.750108 O\n0.750305 0.750305 0.249892 O\n0.750305 0.750305 0.750108 O\n0.000000 0.000000 0.236585 O\n0.000000 0.000000 0.763415 O\n0.000000 0.500000 0.246155 O\n0.000000 0.500000 0.753845 O\n0.500000 0.000000 0.246155 O\n0.500000 0.000000 0.753845 O\n0.500000 0.500000 0.248914 O\n0.500000 0.500000 0.751086 O\n0.000000 0.256767 0.000000 O\n0.000000 0.270707 0.500000 O\n0.000000 0.743233 0.000000 O\n0.000000 0.729293 0.500000 O\n0.500000 0.251180 0.000000 O\n0.500000 0.253883 0.500000 O\n0.500000 0.748820 0.000000 O\n0.500000 0.746117 0.500000 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"density": 3.58907333527203,
"density_atomic": 0.10026075445577026,
"volume": 638.3355117104511,
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"formula_full": "Sr1 Mg30 V1 O32",
"formula_reduced": "SrMg30VO32",
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"energy": -408.0274897700001,
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"spacegroup": 123
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{
"id": "mp-752869",
"created_at": "2022-09-04T14:45:29.590871Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n-6.640911 0.000000 0.000000\n2.628272 8.939840 0.000000\n-0.283532 -4.249059 -9.515869\nLi V P O\n8 4 8 28\ndirect\n0.050045 0.211575 0.519331 Li\n0.643848 0.076089 0.621072 Li\n0.599194 0.509170 0.973045 Li\n0.163090 0.108383 0.126713 Li\n0.167415 0.486639 0.031533 Li\n0.865184 0.892402 0.891506 Li\n0.346914 0.922923 0.378642 Li\n0.931600 0.829078 0.500105 Li\n0.364746 0.501694 0.739951 V\n0.723547 0.098202 0.225608 V\n0.282409 0.892616 0.771715 V\n0.625555 0.489887 0.251728 V\n0.076728 0.179411 0.797123 P\n0.698186 0.189205 0.945439 P\n0.557022 0.289132 0.461516 P\n0.121261 0.446460 0.297459 P\n0.868650 0.540829 0.698580 P\n0.437953 0.706516 0.532840 P\n0.309259 0.802469 0.052774 P\n0.927368 0.807643 0.196400 P\n0.100597 0.057927 0.855732 O\n0.568444 0.084895 0.803509 O\n0.279135 0.317565 0.820983 O\n0.961599 0.091961 0.647246 O\n0.028396 0.448162 0.689591 O\n0.928313 0.279565 0.905619 O\n0.630790 0.142361 0.456890 O\n0.037312 0.268635 0.283698 O\n0.359053 0.301343 0.536639 O\n0.380609 0.654206 0.960599 O\n0.538370 0.275162 0.309226 O\n0.695223 0.520638 0.795983 O\n0.741037 0.082877 0.015571 O\n0.248470 0.542476 0.454113 O\n0.743900 0.455752 0.540285 O\n0.269212 0.908586 0.982190 O\n0.287929 0.462706 0.193772 O\n0.457788 0.713770 0.682840 O\n0.620390 0.331935 0.037307 O\n0.633716 0.694779 0.455092 O\n0.965541 0.721410 0.724255 O\n0.367338 0.856499 0.543395 O\n0.082119 0.709391 0.092319 O\n0.955233 0.528188 0.295442 O\n0.037354 0.892566 0.346570 O\n0.720319 0.674020 0.170867 O\n0.439952 0.906321 0.194247 O\n0.910737 0.931796 0.137697 O\n",
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"elements": [
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"density": 2.807224920834799,
"density_atomic": 0.0849640834059385,
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"formula_full": "Li8 V4 P8 O28",
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},
{
"id": "mp-1233855",
"created_at": "2022-09-04T14:45:37.687840Z",
"structure_string": "Mg1 Mn2 P2 H4 O10\n1.0\n5.095027 -0.244351 -1.466736\n-0.971808 5.279515 -1.298119\n-0.110458 0.122833 7.820840\nMg Mn P H O\n1 2 2 4 10\ndirect\n0.091057 0.351563 0.879884 Mg\n0.984465 0.448435 0.459230 Mn\n0.512848 0.014504 0.004800 Mn\n0.413529 0.581444 0.243832 P\n0.605829 0.463155 0.771758 P\n0.865724 0.908793 0.286126 H\n0.063087 0.094365 0.211446 H\n0.048135 0.935476 0.650338 H\n0.907141 0.865661 0.803193 H\n0.313418 0.699430 0.076877 O\n0.279265 0.650661 0.389541 O\n0.715830 0.332604 0.928371 O\n0.768554 0.387742 0.640552 O\n0.726331 0.666746 0.331439 O\n0.319738 0.285009 0.141889 O\n0.294926 0.373934 0.689303 O\n0.682495 0.758838 0.847376 O\n0.079861 0.966100 0.783455 O\n0.902767 0.078040 0.253445 O\n",
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"elements": [
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"formula_full": "Mg1 Mn2 P2 H4 O10",
"formula_reduced": "MgMn2P2(H2O5)2",
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{
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"structure_string": "Eu3 Si4\n1.0\n-1.983082 2.279553 9.161387\n1.983082 -2.279553 9.161387\n1.983082 2.279553 -9.161387\nEu Si\n3 4\ndirect\n0.995889 0.000000 0.995889 Eu\n0.813427 0.315105 0.498322 Eu\n0.183218 0.684895 0.498322 Eu\n0.639359 0.138267 0.501092 Si\n0.362824 0.861733 0.501092 Si\n0.415963 0.435321 0.980642 Si\n0.545320 0.564679 0.980642 Si\n",
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{
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"structure_string": "La12 Al6 Fe22\n1.0\n8.150306 0.000000 0.000000\n0.000000 8.150306 0.000000\n4.075153 4.075153 11.938532\nLa Al Fe\n12 6 22\ndirect\n0.358528 0.858528 0.621941 La\n0.019531 0.519531 0.621941 La\n0.519531 0.358528 0.621941 La\n0.858528 0.019531 0.621941 La\n0.647371 0.147371 0.369552 La\n0.983078 0.483078 0.369552 La\n0.483078 0.647371 0.369552 La\n0.147371 0.983078 0.369552 La\n0.394656 0.394656 0.210687 La\n0.894656 0.894656 0.210687 La\n0.605844 0.605844 0.788313 La\n0.105844 0.105844 0.788313 La\n0.749763 0.749763 0.500474 Al\n0.249763 0.249763 0.500474 Al\n0.473202 0.973202 0.817442 Al\n0.709357 0.209357 0.817442 Al\n0.209357 0.473202 0.817442 Al\n0.973202 0.709357 0.817442 Al\n0.230886 0.730886 0.889779 Fe\n0.879335 0.379335 0.889779 Fe\n0.379335 0.230886 0.889779 Fe\n0.730886 0.879335 0.889779 Fe\n0.763884 0.263884 0.115184 Fe\n0.120932 0.620932 0.115184 Fe\n0.620932 0.763884 0.115184 Fe\n0.263884 0.120932 0.115184 Fe\n0.709944 0.568235 0.001200 Fe\n0.288857 0.430565 0.001200 Fe\n0.788857 0.068235 0.001200 Fe\n0.209944 0.930565 0.001200 Fe\n0.568235 0.288857 0.001200 Fe\n0.430565 0.709944 0.001200 Fe\n0.068235 0.209944 0.001200 Fe\n0.930565 0.788857 0.001200 Fe\n0.999069 0.499069 0.001862 Fe\n0.499069 0.999069 0.001862 Fe\n0.521680 0.021680 0.183036 Fe\n0.295285 0.795285 0.183036 Fe\n0.795285 0.521680 0.183036 Fe\n0.021680 0.295285 0.183036 Fe\n",
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{
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"structure_string": "K2 V2 Cl6\n1.0\n3.498446 -6.059487 0.000000\n3.498446 6.059487 0.000000\n0.000000 0.000000 6.225237\nK V Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.159884 0.319769 0.250000 Cl\n0.840116 0.680231 0.750000 Cl\n0.680231 0.840116 0.250000 Cl\n0.319769 0.159884 0.750000 Cl\n0.159884 0.840116 0.250000 Cl\n0.840116 0.159884 0.750000 Cl\n",
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"formula_full": "K2 V2 Cl6",
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{
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{
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"structure_string": "Mg4 V4 S12\n1.0\n6.147886 0.000000 2.595846\n3.004240 6.211959 1.463006\n-0.987851 0.004156 10.917693\nMg V S\n4 4 12\ndirect\n0.427185 0.556116 0.589512 Mg\n0.574861 0.088532 0.761746 Mg\n0.429996 0.054657 0.085351 Mg\n0.570241 0.591818 0.267698 Mg\n0.932438 0.851592 0.283533 V\n0.059589 0.416556 0.464266 V\n0.936219 0.348383 0.779179 V\n0.059079 0.914262 0.967580 V\n0.756804 0.187067 0.299324 S\n0.226818 0.254653 0.291710 S\n0.761597 0.685183 0.791622 S\n0.232110 0.735098 0.800681 S\n0.289374 0.766668 0.120998 S\n0.822959 0.766668 0.120998 S\n0.699654 0.698664 0.432974 S\n0.168708 0.698664 0.432974 S\n0.292374 0.263585 0.616869 S\n0.827172 0.263585 0.616869 S\n0.704272 0.194574 0.928207 S\n0.172947 0.194574 0.928207 S\n",
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}