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{
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{
"id": "mp-1978272",
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"structure_string": "Fe2 Se2\n1.0\n-3.278534 0.000000 -2.356270\n3.278534 0.000000 -2.356270\n0.000000 -4.401274 0.000000\nFe Se\n2 2\ndirect\n0.903733 0.096267 0.750000 Fe\n0.096267 0.903733 0.250000 Fe\n0.268813 0.731187 0.750000 Se\n0.731187 0.268813 0.250000 Se\n",
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{
"id": "mp-849340",
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"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.175306 0.000000 0.000000\n1.766016 5.737598 0.000000\n1.648976 1.181725 7.611747\nLi V Cr O\n4 3 3 12\ndirect\n0.495882 0.833998 0.164952 Li\n0.504118 0.166002 0.835048 Li\n0.001817 0.666011 0.334920 Li\n0.998183 0.333989 0.665080 Li\n0.001420 0.830027 0.673875 V\n0.000000 0.500000 0.000000 V\n0.998580 0.169973 0.326125 V\n0.495886 0.669186 0.832812 Cr\n0.504114 0.330814 0.167188 Cr\n0.500000 0.000000 0.500000 Cr\n0.749860 0.817038 0.903130 O\n0.258744 0.984100 0.732446 O\n0.751857 0.690386 0.597501 O\n0.734923 0.361756 0.924631 O\n0.225072 0.868808 0.421686 O\n0.229371 0.527106 0.754725 O\n0.770629 0.472894 0.245275 O\n0.774928 0.131192 0.578314 O\n0.265077 0.638244 0.075369 O\n0.248143 0.309614 0.402499 O\n0.741256 0.015900 0.267554 O\n0.250140 0.182962 0.096870 O\n",
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"elements": [
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"formula_full": "Li4 V3 Cr3 O12",
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"updated_at": "2021-11-28T01:36:58.131000Z",
"spacegroup": 2
},
{
"id": "mp-767480",
"created_at": "2022-09-04T14:45:21.062244Z",
"structure_string": "Li6 Cu4 Sb2 O12\n1.0\n2.787099 4.360667 0.043918\n-2.787099 4.360667 -0.043918\n-0.726217 0.000000 9.875870\nLi Cu Sb O\n6 4 2 12\ndirect\n0.320123 0.844959 0.998596 Li\n0.155041 0.679877 0.498596 Li\n0.910526 0.910526 0.750000 Li\n0.089474 0.089474 0.250000 Li\n0.844959 0.320123 0.501404 Li\n0.679877 0.155041 0.001404 Li\n0.000000 0.500000 0.000000 Cu\n0.587736 0.587736 0.750000 Cu\n0.412264 0.412264 0.250000 Cu\n0.500000 0.000000 0.500000 Cu\n0.248902 0.248902 0.750000 Sb\n0.751098 0.751098 0.250000 Sb\n0.571776 0.920133 0.851417 O\n0.301408 0.534540 0.870085 O\n0.079867 0.428224 0.351417 O\n0.987537 0.208101 0.885781 O\n0.465460 0.698592 0.370085 O\n0.791899 0.012463 0.385781 O\n0.208101 0.987537 0.614219 O\n0.534540 0.301408 0.629915 O\n0.012463 0.791899 0.114219 O\n0.920133 0.571776 0.648583 O\n0.698592 0.465460 0.129915 O\n0.428224 0.079867 0.148583 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 5.053083457814078,
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"volume": 240.33311553535668,
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"formula_full": "Li6 Cu4 Sb2 O12",
"formula_reduced": "Li3Cu2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -137.483683,
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"spacegroup": 15
},
{
"id": "mp-753118",
"created_at": "2022-09-04T14:45:16.830781Z",
"structure_string": "Li12 Fe6 Si6 O24\n1.0\n5.069217 -0.000127 -0.000145\n2.534501 4.389885 0.000062\n0.000275 0.000192 23.276326\nLi Fe Si O\n12 6 6 24\ndirect\n0.440831 0.888245 0.292882 Li\n0.440770 0.888206 0.792871 Li\n0.670954 0.440838 0.459567 Li\n0.670981 0.440726 0.959579 Li\n0.888198 0.671021 0.126226 Li\n0.888145 0.670984 0.626235 Li\n0.329062 0.111795 0.040419 Li\n0.329026 0.111791 0.540427 Li\n0.111837 0.559162 0.373768 Li\n0.111902 0.559046 0.873793 Li\n0.559158 0.329042 0.207107 Li\n0.559094 0.329041 0.707102 Li\n0.545816 0.454011 0.583315 Fe\n0.999556 0.546021 0.250026 Fe\n0.454517 0.999543 0.916676 Fe\n0.546144 0.454280 0.083290 Fe\n0.999809 0.546265 0.750047 Fe\n0.454610 0.999594 0.416636 Fe\n0.805717 0.194381 0.333338 Si\n0.805631 0.194340 0.833335 Si\n0.194352 0.000028 0.166668 Si\n0.194266 0.000067 0.666676 Si\n0.999996 0.805715 0.499999 Si\n0.000047 0.805618 0.000015 Si\n0.288659 0.852355 0.480924 O\n0.288703 0.852274 0.980928 O\n0.858955 0.288809 0.147624 O\n0.858891 0.288745 0.647609 O\n0.141109 0.147694 0.352380 O\n0.141007 0.147646 0.852372 O\n0.852302 0.859039 0.314275 O\n0.852247 0.858937 0.814307 O\n0.147698 0.711317 0.185716 O\n0.147597 0.711338 0.685737 O\n0.711388 0.140973 0.019067 O\n0.711300 0.141007 0.519054 O\n0.677355 0.437694 0.279167 O\n0.677199 0.437667 0.779177 O\n0.437684 0.885042 0.112493 O\n0.437580 0.885015 0.612503 O\n0.884968 0.677376 0.445839 O\n0.884977 0.677335 0.945856 O\n0.115023 0.562313 0.054151 O\n0.114930 0.562363 0.554145 O\n0.322668 0.115016 0.220825 O\n0.322593 0.115034 0.720830 O\n0.562368 0.322711 0.387485 O\n0.562380 0.322544 0.887505 O\n",
"nsites": 48,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.1123701050033783,
"density_atomic": 0.09266729765829725,
"volume": 517.9820844349633,
"volume_molar": 6.498668799219906,
"formula_full": "Li12 Fe6 Si6 O24",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -345.75080189,
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},
{
"id": "mp-756973",
"created_at": "2022-09-04T14:45:23.385225Z",
"structure_string": "Li3 Mn1 Cu2 O6\n1.0\n1.441661 6.535925 0.000000\n-1.441661 6.535925 0.000000\n0.000000 1.258679 5.719812\nLi Mn Cu O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.169900 0.169900 0.167176 Li\n0.830100 0.830100 0.832824 Li\n0.500000 0.500000 0.000000 Mn\n0.170772 0.170772 0.657946 Cu\n0.829228 0.829228 0.342054 Cu\n0.653934 0.653934 0.908189 O\n0.334553 0.334553 0.572213 O\n0.346066 0.346066 0.091811 O\n0.007057 0.007057 0.217700 O\n0.992943 0.992943 0.782300 O\n0.665447 0.665447 0.427787 O\n",
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"elements": [
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],
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"density": 4.603833310240526,
"density_atomic": 0.1113266872130601,
"volume": 107.79086578794954,
"volume_molar": 5.409431386810837,
"formula_full": "Li3 Mn1 Cu2 O6",
"formula_reduced": "Li3Mn(CuO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -72.45861505,
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"updated_at": "2021-11-28T01:37:00.777000Z",
"spacegroup": 12
},
{
"id": "mp-757313",
"created_at": "2022-09-04T14:45:16.854944Z",
"structure_string": "Li16 V4 P8 O32\n1.0\n10.356665 0.000000 0.000000\n0.000000 8.318512 0.000000\n0.000000 2.611051 8.095387\nLi V P O\n16 4 8 32\ndirect\n0.659924 0.399926 0.102495 Li\n0.160436 0.347257 0.159247 Li\n0.338170 0.842373 0.142314 Li\n0.426411 0.516405 0.240877 Li\n0.926411 0.483595 0.259123 Li\n0.838170 0.157627 0.357686 Li\n0.660436 0.652743 0.340753 Li\n0.159924 0.600074 0.397505 Li\n0.840076 0.399926 0.602495 Li\n0.339564 0.347257 0.659247 Li\n0.161830 0.842373 0.642314 Li\n0.073589 0.516405 0.740877 Li\n0.573589 0.483595 0.759123 Li\n0.661830 0.157627 0.857686 Li\n0.839564 0.652743 0.840753 Li\n0.340076 0.600074 0.897505 Li\n0.856118 0.880199 0.127927 V\n0.356118 0.119801 0.372073 V\n0.643882 0.880199 0.627927 V\n0.143882 0.119801 0.872073 V\n0.415758 0.222769 0.036409 P\n0.092272 0.710252 0.017492 P\n0.592272 0.289748 0.482508 P\n0.084242 0.222769 0.536409 P\n0.915758 0.777231 0.463591 P\n0.407728 0.710252 0.517492 P\n0.907728 0.289748 0.982508 P\n0.584242 0.777231 0.963591 P\n0.054528 0.255280 0.018780 O\n0.356591 0.345638 0.128062 O\n0.416059 0.044572 0.168326 O\n0.447736 0.714395 0.026309 O\n0.844900 0.342109 0.125923 O\n0.160420 0.869318 0.039118 O\n0.672266 0.780430 0.108398 O\n0.105803 0.564826 0.184014 O\n0.605803 0.435174 0.315986 O\n0.172266 0.219570 0.391602 O\n0.660420 0.130682 0.460882 O\n0.344900 0.657891 0.374077 O\n0.947736 0.285605 0.473691 O\n0.916059 0.955428 0.331674 O\n0.445472 0.255280 0.518780 O\n0.856591 0.654362 0.371938 O\n0.143409 0.345638 0.628062 O\n0.554528 0.744720 0.481220 O\n0.083941 0.044572 0.668326 O\n0.052264 0.714395 0.526309 O\n0.655100 0.342109 0.625923 O\n0.339580 0.869318 0.539118 O\n0.827734 0.780430 0.608398 O\n0.394197 0.564826 0.684014 O\n0.894197 0.435174 0.815986 O\n0.327734 0.219570 0.891602 O\n0.839580 0.130682 0.960882 O\n0.155100 0.657891 0.874077 O\n0.552264 0.285605 0.973691 O\n0.583941 0.955428 0.831674 O\n0.643409 0.654362 0.871938 O\n0.945472 0.744720 0.981220 O\n",
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"formula_full": "Li16 V4 P8 O32",
"formula_reduced": "Li4V(PO4)2",
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"spacegroup": 14
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{
"id": "mp-18045",
"created_at": "2022-09-04T14:45:16.878813Z",
"structure_string": "K4 Eu4 P4 O16\n1.0\n5.622529 0.000000 0.000000\n0.000000 7.426933 0.000000\n0.000000 0.000000 9.776756\nK Eu P O\n4 4 4 16\ndirect\n0.250000 0.157548 0.418399 K\n0.250000 0.657548 0.081601 K\n0.750000 0.842452 0.581601 K\n0.750000 0.342452 0.918399 K\n0.250000 0.002868 0.805101 Eu\n0.750000 0.997132 0.194899 Eu\n0.250000 0.502868 0.694899 Eu\n0.750000 0.497132 0.305101 Eu\n0.250000 0.724901 0.415109 P\n0.750000 0.275099 0.584891 P\n0.750000 0.775099 0.915109 P\n0.250000 0.224901 0.084891 P\n0.250000 0.308097 0.937630 O\n0.750000 0.691903 0.062370 O\n0.250000 0.808097 0.562370 O\n0.750000 0.191903 0.437630 O\n0.250000 0.016306 0.072897 O\n0.750000 0.983694 0.927103 O\n0.250000 0.516306 0.427103 O\n0.750000 0.483694 0.572897 O\n0.477794 0.786245 0.336605 O\n0.977794 0.213755 0.663395 O\n0.022206 0.286245 0.163395 O\n0.522206 0.713755 0.836605 O\n0.477794 0.286245 0.163395 O\n0.977794 0.713755 0.836605 O\n0.022206 0.786245 0.336605 O\n0.522206 0.213755 0.663395 O\n",
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],
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"formula_full": "K4 Eu4 P4 O16",
"formula_reduced": "KEuPO4",
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{
"id": "mp-1185278",
"created_at": "2022-09-04T14:45:21.076526Z",
"structure_string": "Gd1 Mg16 Al12\n1.0\n5.276954 -7.593893 0.000000\n5.276954 7.593893 0.000000\n-5.651171 0.000000 7.319680\nGd Mg Al\n1 16 12\ndirect\n0.375243 0.375243 0.375243 Gd\n0.655057 0.994807 0.994807 Mg\n0.997006 0.997006 0.997006 Mg\n0.715255 0.315133 0.315133 Mg\n0.280848 0.611358 0.611358 Mg\n0.001636 0.688844 0.393977 Mg\n0.393977 0.001636 0.688844 Mg\n0.611358 0.611358 0.280848 Mg\n0.994807 0.994807 0.655057 Mg\n0.688844 0.393977 0.001636 Mg\n0.315133 0.715255 0.315133 Mg\n0.315133 0.315133 0.715255 Mg\n0.688844 0.001636 0.393977 Mg\n0.994807 0.655057 0.994807 Mg\n0.611358 0.280848 0.611358 Mg\n0.393977 0.688844 0.001636 Mg\n0.001636 0.393977 0.688844 Mg\n0.810168 0.629838 0.629838 Al\n0.173516 0.811026 0.811026 Al\n0.002543 0.363176 0.184116 Al\n0.629838 0.810168 0.629838 Al\n0.363176 0.184116 0.002543 Al\n0.811026 0.173516 0.811026 Al\n0.184116 0.363176 0.002543 Al\n0.184116 0.002543 0.363176 Al\n0.811026 0.811026 0.173516 Al\n0.363176 0.002543 0.184116 Al\n0.629838 0.629838 0.810168 Al\n0.002543 0.184116 0.363176 Al\n",
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"formula_full": "Gd1 Mg16 Al12",
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{
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],
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"formula_full": "Mg1 Fe3 Co5 O16",
"formula_reduced": "MgFe3Co5O16",
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},
{
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"created_at": "2022-09-04T14:45:24.463497Z",
"structure_string": "Na1 Pr1 Dy1 Mn1 O6\n1.0\n-0.000000 -4.059198 -4.059198\n4.059198 0.000000 -4.059198\n4.059198 -4.059198 0.000000\nNa Pr Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732284 0.267716 0.267716 O\n0.267716 0.732284 0.732284 O\n0.732284 0.267716 0.732284 O\n0.267716 0.732284 0.267716 O\n0.732284 0.732284 0.267716 O\n0.267716 0.267716 0.732284 O\n",
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],
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"density_atomic": 0.07475655793180158,
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"volume_molar": 8.055668862514828,
"formula_full": "Na1 Pr1 Dy1 Mn1 O6",
"formula_reduced": "NaPrDyMnO6",
"formula_anonymous": "ABCDE6",
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},
{
"id": "mp-1233288",
"created_at": "2022-09-04T14:45:25.256866Z",
"structure_string": "Mg1 Mn6 Nb4 O18\n1.0\n5.388050 -0.083426 0.040384\n-2.776152 4.799170 -0.528618\n0.138867 -1.576847 15.126152\nMg Mn Nb O\n1 6 4 18\ndirect\n0.187549 0.234671 0.540259 Mg\n0.573269 0.139761 0.695606 Mn\n0.684919 0.334974 0.976626 Mn\n0.734163 0.517631 0.434452 Mn\n0.456116 0.892162 0.483998 Mn\n0.363225 0.687562 0.001644 Mn\n0.719308 0.383947 0.181410 Mn\n0.989251 0.931326 0.867506 Nb\n0.062153 0.058910 0.142339 Nb\n0.887480 0.800756 0.666831 Nb\n0.030007 0.120943 0.338297 Nb\n0.404336 0.335072 0.094560 O\n0.687409 0.659938 0.925610 O\n0.983133 0.340011 0.247856 O\n0.351069 0.189750 0.252738 O\n0.023747 0.705287 0.083472 O\n0.619437 0.480620 0.573382 O\n0.701578 0.928634 0.759971 O\n0.023270 0.274677 0.931695 O\n0.074596 0.910885 0.425160 O\n0.239462 0.919799 0.595797 O\n0.254557 0.101768 0.760866 O\n0.819011 0.080744 0.602491 O\n0.814807 0.779167 0.242671 O\n0.306654 0.945330 0.924185 O\n0.727990 0.066171 0.092824 O\n0.726247 0.144814 0.401890 O\n0.324245 0.470743 0.432562 O\n0.864345 0.555612 0.746806 O\n",
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"formula_full": "Mg1 Mn6 Nb4 O18",
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{
"id": "mp-1078081",
"created_at": "2022-09-04T14:45:21.177699Z",
"structure_string": "K2 Cu1 F4\n1.0\n2.221894 -6.189789 0.000000\n2.221894 6.189789 0.000000\n0.000000 0.000000 3.912275\nK Cu F\n2 1 4\ndirect\n0.647662 0.352338 0.500000 K\n0.352338 0.647662 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.841330 0.158670 0.000000 F\n0.158670 0.841330 0.000000 F\n",
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"formula_full": "K2 Cu1 F4",
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]
}