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{
"id": "mp-1114033",
"created_at": "2022-09-04T14:44:56.071239Z",
"structure_string": "K1 Rb2 Sm1 Cl6\n1.0\n0.000000 5.696578 5.696578\n5.696578 0.000000 5.696578\n5.696578 5.696578 0.000000\nK Rb Sm Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sm\n0.763556 0.236444 0.236444 Cl\n0.236444 0.236444 0.763556 Cl\n0.236444 0.763556 0.763556 Cl\n0.236444 0.763556 0.236444 Cl\n0.763556 0.236444 0.763556 Cl\n0.763556 0.763556 0.236444 Cl\n",
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{
"id": "mp-1176172",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.936928 0.000000 0.000000\n-0.116418 5.120236 0.000000\n-1.037462 -1.481493 19.216607\nLi Mn Co O\n9 2 5 16\ndirect\n0.010435 0.605622 0.873921 Li\n0.489049 0.752520 0.750165 Li\n0.994419 0.875278 0.627135 Li\n0.500269 0.000314 0.501040 Li\n0.001019 0.126565 0.374406 Li\n0.501378 0.248018 0.250113 Li\n0.998070 0.380922 0.125944 Li\n0.506251 0.493601 0.995546 Li\n0.486720 0.140660 0.876835 Li\n0.004810 0.003204 0.996389 Mn\n0.993158 0.755668 0.248660 Mn\n0.997451 0.239614 0.755530 Co\n0.497322 0.364614 0.626824 Co\n0.003056 0.498702 0.501316 Co\n0.497740 0.631373 0.375893 Co\n0.515767 0.872967 0.123208 Co\n0.482097 0.833940 0.943976 O\n0.000197 0.972534 0.804794 O\n0.522656 0.075615 0.691067 O\n0.012574 0.199152 0.566464 O\n0.509058 0.330638 0.441386 O\n0.009010 0.465365 0.314411 O\n0.529855 0.580192 0.184810 O\n0.041386 0.715655 0.062715 O\n0.465895 0.431474 0.807054 O\n0.990390 0.522453 0.687243 O\n0.491572 0.668500 0.560560 O\n0.989349 0.795548 0.434258 O\n0.461007 0.932548 0.310877 O\n0.978992 0.045264 0.184407 O\n0.526891 0.151871 0.058499 O\n0.992163 0.289613 0.944554 O\n",
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"volume": 288.97481007479007,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 1
},
{
"id": "mp-774877",
"created_at": "2022-09-04T14:45:09.408433Z",
"structure_string": "Li4 Ti2 Fe3 Sn3 O16\n1.0\n6.145608 0.015460 0.027864\n-3.059303 5.300263 0.000633\n0.044863 0.026992 9.715381\nLi Ti Fe Sn O\n4 2 3 3 16\ndirect\n0.342214 0.671071 0.891570 Li\n0.980902 0.990765 0.988352 Li\n0.985138 0.992367 0.499715 Li\n0.665117 0.332930 0.398704 Li\n0.351359 0.674971 0.501031 Ti\n0.699112 0.349615 0.982845 Ti\n0.655889 0.829383 0.218148 Fe\n0.831317 0.654154 0.715428 Fe\n0.831419 0.177190 0.715525 Fe\n0.169580 0.830309 0.213502 Sn\n0.170238 0.339664 0.213864 Sn\n0.342567 0.171005 0.713199 Sn\n0.171377 0.830927 0.593239 O\n0.029299 0.515407 0.341480 O\n0.340848 0.669992 0.097697 O\n0.989537 0.994859 0.312537 O\n0.994891 0.997219 0.801956 O\n0.171074 0.340248 0.593376 O\n0.476873 0.955529 0.346151 O\n0.475698 0.520065 0.346943 O\n0.324078 0.161554 0.094670 O\n0.650301 0.824961 0.592487 O\n0.525827 0.480510 0.847323 O\n0.526204 0.045338 0.847492 O\n0.672637 0.336328 0.601975 O\n0.832133 0.661535 0.092836 O\n0.961850 0.480839 0.852890 O\n0.832521 0.171563 0.092903 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Li4 Ti2 Fe3 Sn3 O16",
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"spacegroup": 8
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{
"id": "mp-867022",
"created_at": "2022-09-04T14:44:56.080099Z",
"structure_string": "Ca6 Sn6 S18\n1.0\n6.993941 0.000000 0.000000\n-0.511024 10.729265 0.000000\n-0.055557 -4.349653 11.780324\nCa Sn S\n6 6 18\ndirect\n0.856504 0.454729 0.883797 Ca\n0.040878 0.464003 0.212893 Ca\n0.540398 0.647737 0.436907 Ca\n0.033836 0.948957 0.702846 Ca\n0.454518 0.649799 0.753316 Ca\n0.380397 0.268867 0.988277 Ca\n0.176454 0.054227 0.111287 Sn\n0.523381 0.253192 0.377841 Sn\n0.097773 0.864403 0.354843 Sn\n0.499958 0.639452 0.088679 Sn\n0.018116 0.561656 0.545508 Sn\n0.282885 0.264196 0.671676 Sn\n0.520931 0.949998 0.870440 S\n0.232551 0.903858 0.898504 S\n0.010568 0.216277 0.064451 S\n0.798249 0.450476 0.381220 S\n0.503758 0.134666 0.155245 S\n0.277392 0.431782 0.387241 S\n0.446233 0.781695 0.286158 S\n0.282669 0.049985 0.519446 S\n0.966947 0.965920 0.220241 S\n0.671316 0.707676 0.953456 S\n0.195500 0.522421 0.027875 S\n0.685440 0.454496 0.092512 S\n0.261326 0.746010 0.590756 S\n0.094609 0.471970 0.695875 S\n0.770803 0.724906 0.640287 S\n0.565866 0.093462 0.798187 S\n0.088202 0.219064 0.812503 S\n0.588342 0.379615 0.693333 S\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.8738387925293196,
"density_atomic": 0.033936893314732375,
"volume": 883.993703306268,
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"formula_full": "Ca6 Sn6 S18",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "mp-1245507",
"created_at": "2022-09-04T14:44:56.155871Z",
"structure_string": "Ni2 Ge2 N4\n1.0\n2.921683 0.000000 0.000000\n-1.460842 2.530365 0.000000\n0.000000 0.000000 10.262857\nNi Ge N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.666673 0.333347 0.250000 Ge\n0.333327 0.666653 0.750000 Ge\n0.666677 0.333355 0.879044 N\n0.333323 0.666645 0.120956 N\n0.333323 0.666645 0.379044 N\n0.666677 0.333355 0.620956 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.974898572153637,
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"formula_full": "Ni2 Ge2 N4",
"formula_reduced": "NiGeN2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:44.085000Z",
"spacegroup": 194
},
{
"id": "mp-975397",
"created_at": "2022-09-04T14:44:56.511393Z",
"structure_string": "Rb1 Ba3\n1.0\n0.000000 5.181155 5.181155\n5.181155 0.000000 5.181155\n5.181155 5.181155 0.000000\nRb Ba\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n",
"nsites": 4,
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"elements": [
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"density": 2.9695301200735935,
"density_atomic": 0.014379713755725484,
"volume": 278.16965399657863,
"volume_molar": 41.87942028819733,
"formula_full": "Rb1 Ba3",
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"energy": -6.1991179,
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"spacegroup": 225
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{
"id": "mp-1045693",
"created_at": "2022-09-04T14:44:56.085411Z",
"structure_string": "Ca2 Sn9 O13\n1.0\n1.635500 5.606486 0.000000\n-1.635500 5.606486 0.000000\n0.000000 3.352671 22.164834\nCa Sn O\n2 9 13\ndirect\n0.754883 0.754883 0.212252 Ca\n0.245117 0.245117 0.787748 Ca\n0.500000 0.500000 0.500000 Sn\n0.356488 0.356488 0.042264 Sn\n0.643512 0.643512 0.957736 Sn\n0.225503 0.225503 0.416513 Sn\n0.774497 0.774497 0.583487 Sn\n0.053309 0.053309 0.137213 Sn\n0.946691 0.946691 0.862787 Sn\n0.958182 0.958182 0.304770 Sn\n0.041818 0.041818 0.695230 Sn\n0.000000 0.000000 0.000000 O\n0.096892 0.096892 0.226878 O\n0.903108 0.903108 0.773122 O\n0.673417 0.673417 0.119044 O\n0.326583 0.326583 0.880956 O\n0.419637 0.419637 0.135008 O\n0.580363 0.580363 0.864992 O\n0.354682 0.354682 0.268759 O\n0.645318 0.645318 0.731241 O\n0.598822 0.598822 0.412730 O\n0.401178 0.401178 0.587270 O\n0.881015 0.881015 0.489691 O\n0.118985 0.118985 0.510309 O\n",
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"formula_full": "Ca2 Sn9 O13",
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"spacegroup": 12
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{
"id": "mp-753432",
"created_at": "2022-09-04T14:44:56.091626Z",
"structure_string": "Li2 Mn2 Fe2 O8\n1.0\n-2.938751 2.982403 4.238432\n2.938751 -2.982403 4.238432\n2.938751 2.982403 -4.238432\nLi Mn Fe O\n2 2 2 8\ndirect\n0.135982 0.385982 0.750000 Li\n0.864018 0.614018 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.271020 0.789010 0.017990 O\n0.273711 0.243236 0.030475 O\n0.712761 0.243236 0.469525 O\n0.271020 0.253030 0.482010 O\n0.728980 0.746970 0.517990 O\n0.726289 0.756764 0.969525 O\n0.287239 0.756764 0.530475 O\n0.728980 0.210990 0.982010 O\n",
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"volume": 148.59162379153776,
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"formula_full": "Li2 Mn2 Fe2 O8",
"formula_reduced": "LiMnFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
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"spacegroup": 216
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{
"id": "mp-1228268",
"created_at": "2022-09-04T14:45:09.455545Z",
"structure_string": "Ba2 Nd8 Co10 O30\n1.0\n2.760095 9.002123 0.000000\n-2.760095 9.002123 0.000000\n0.000000 6.240290 11.890486\nBa Nd Co O\n2 8 10 30\ndirect\n0.492275 0.507725 0.750000 Ba\n0.507725 0.492275 0.250000 Ba\n0.289186 0.305264 0.553125 Nd\n0.094861 0.102362 0.357259 Nd\n0.897638 0.905139 0.142741 Nd\n0.694736 0.710814 0.946875 Nd\n0.710814 0.694736 0.446875 Nd\n0.305264 0.289186 0.053125 Nd\n0.102362 0.094861 0.857259 Nd\n0.905139 0.897638 0.642741 Nd\n0.292644 0.306474 0.801760 Co\n0.095457 0.105165 0.599701 Co\n0.904543 0.894835 0.400299 Co\n0.707356 0.693526 0.198240 Co\n0.500000 0.500000 0.000000 Co\n0.894835 0.904543 0.900299 Co\n0.693525 0.707356 0.698240 Co\n0.500000 0.500000 0.500000 Co\n0.306475 0.292644 0.301760 Co\n0.105165 0.095457 0.099701 Co\n0.819588 0.250282 0.060850 O\n0.579886 0.082692 0.881399 O\n0.376830 0.913069 0.669670 O\n0.192682 0.667196 0.476399 O\n0.993844 0.469194 0.283106 O\n0.332804 0.807318 0.023601 O\n0.086931 0.623170 0.830330 O\n0.917308 0.420114 0.618601 O\n0.749718 0.180412 0.439150 O\n0.530806 0.006156 0.216894 O\n0.180412 0.749718 0.939150 O\n0.006156 0.530806 0.716894 O\n0.807318 0.332804 0.523601 O\n0.623170 0.086931 0.330330 O\n0.420114 0.917308 0.118601 O\n0.667196 0.192682 0.976399 O\n0.469194 0.993844 0.783106 O\n0.250282 0.819588 0.560850 O\n0.082692 0.579886 0.381399 O\n0.913069 0.376830 0.169670 O\n0.472837 0.319683 0.647211 O\n0.279787 0.115371 0.449510 O\n0.037142 0.962858 0.250000 O\n0.884629 0.720213 0.050490 O\n0.680317 0.527163 0.852789 O\n0.720213 0.884629 0.550490 O\n0.527163 0.680317 0.352789 O\n0.319683 0.472837 0.147211 O\n0.115371 0.279787 0.949510 O\n0.962858 0.037142 0.750000 O\n",
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"formula_full": "Ba2 Nd8 Co10 O30",
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},
{
"id": "mp-1272441",
"created_at": "2022-09-04T14:44:56.115905Z",
"structure_string": "Ca4 La8 Co4 O24\n1.0\n-3.393961 4.759212 -0.016970\n-6.667987 -4.746461 5.871731\n1.487703 4.606838 8.267181\nCa La Co O\n4 8 4 24\ndirect\n0.121416 0.375460 0.751378 Ca\n0.875717 0.625339 0.249706 Ca\n0.378637 0.124452 0.248419 Ca\n0.624279 0.874693 0.750524 Ca\n0.932044 0.309405 0.139274 La\n0.676283 0.561308 0.640768 La\n0.177029 0.060511 0.641915 La\n0.429231 0.809195 0.140814 La\n0.323682 0.439554 0.358035 La\n0.071044 0.690664 0.859409 La\n0.567671 0.190604 0.860607 La\n0.823091 0.938562 0.359223 La\n0.500563 0.500082 0.999710 Co\n0.249822 0.749979 0.500119 Co\n0.750144 0.250031 0.499962 Co\n0.999364 0.999915 0.000217 Co\n0.409394 0.256602 0.626176 O\n0.176902 0.508492 0.121053 O\n0.677152 0.006662 0.122106 O\n0.924957 0.758432 0.621936 O\n0.857577 0.347553 0.624654 O\n0.612955 0.597448 0.123306 O\n0.113558 0.097219 0.122238 O\n0.362016 0.846772 0.623007 O\n0.276914 0.583816 0.623120 O\n0.028867 0.833032 0.122640 O\n0.532989 0.333559 0.120325 O\n0.778058 0.082844 0.622055 O\n0.821880 0.492726 0.878788 O\n0.574801 0.741267 0.378716 O\n0.090733 0.243767 0.372936 O\n0.324089 0.992288 0.877858 O\n0.967435 0.166770 0.879791 O\n0.722610 0.417129 0.377824 O\n0.222453 0.916292 0.377097 O\n0.470616 0.666747 0.877364 O\n0.386604 0.402657 0.876836 O\n0.137941 0.653245 0.377163 O\n0.642559 0.152408 0.375174 O\n0.886923 0.902519 0.877753 O\n",
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],
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"formula_full": "Ca4 La8 Co4 O24",
"formula_reduced": "CaLa2CoO6",
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"updated_at": "2021-11-28T01:36:46.452000Z",
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{
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"structure_string": "Ti2 Nb2 N4\n1.0\n-2.183298 2.183298 4.349034\n2.183298 -2.183298 4.349034\n2.183298 2.183298 -4.349034\nTi Nb N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.757145 0.757145 0.000000 N\n0.992855 0.492855 0.500000 N\n0.507145 0.007145 0.500000 N\n0.242855 0.242855 0.000000 N\n",
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],
"chemical_system": "N-Nb-Ti",
"density": 6.7598754329665125,
"density_atomic": 0.09647419398950181,
"volume": 82.92372985122373,
"volume_molar": 6.24222966885354,
"formula_full": "Ti2 Nb2 N4",
"formula_reduced": "TiNbN2",
"formula_anonymous": "ABC2",
"energy": -81.16646987,
"energy_per_atom": -10.14580873375,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.941000Z",
"spacegroup": 141
}
]
}