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{
"id": "mp-1022062",
"created_at": "2022-09-04T14:47:27.486856Z",
"structure_string": "Mg12 Co2 Sb2\n1.0\n4.881152 0.000000 0.000000\n0.000000 6.227213 0.000000\n0.000000 0.000000 10.654543\nMg Co Sb\n12 2 2\ndirect\n0.000000 0.241672 0.079645 Mg\n0.000000 0.758328 0.079645 Mg\n0.000000 0.500000 0.834014 Mg\n0.500000 0.236245 0.911240 Mg\n0.500000 0.763755 0.911240 Mg\n0.500000 0.500000 0.669251 Mg\n0.000000 0.741672 0.579645 Mg\n0.000000 0.258328 0.579645 Mg\n0.000000 0.000000 0.334014 Mg\n0.500000 0.736245 0.411240 Mg\n0.500000 0.263755 0.411240 Mg\n0.500000 0.000000 0.169251 Mg\n0.000000 0.500000 0.342175 Co\n0.000000 0.000000 0.842175 Co\n0.500000 0.500000 0.172789 Sb\n0.500000 0.000000 0.672789 Sb\n",
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{
"id": "mp-1210472",
"created_at": "2022-09-04T14:47:27.500667Z",
"structure_string": "Na12 La4 B8 O24\n1.0\n8.956058 0.000000 0.000000\n0.000000 6.751077 0.000000\n0.000000 6.550708 10.418425\nNa La B O\n12 4 8 24\ndirect\n0.937297 0.613024 0.606575 Na\n0.062703 0.386976 0.393425 Na\n0.437297 0.386976 0.893425 Na\n0.562703 0.613024 0.106575 Na\n0.236626 0.818029 0.657510 Na\n0.763374 0.181971 0.342490 Na\n0.736626 0.181971 0.842490 Na\n0.263374 0.818029 0.157510 Na\n0.311185 0.418091 0.603012 Na\n0.688815 0.581909 0.396988 Na\n0.811185 0.581909 0.896988 Na\n0.188815 0.418091 0.103012 Na\n0.113370 0.985140 0.854704 La\n0.886630 0.014860 0.145296 La\n0.613370 0.014860 0.645296 La\n0.386630 0.985140 0.354704 La\n0.098657 0.417902 0.860750 B\n0.901343 0.582098 0.139250 B\n0.598657 0.582098 0.639250 B\n0.401343 0.417902 0.360750 B\n0.431922 0.870076 0.874848 B\n0.568078 0.129924 0.125152 B\n0.931922 0.129924 0.625152 B\n0.068078 0.870076 0.374848 B\n0.364399 0.988026 0.752775 O\n0.635601 0.011974 0.247225 O\n0.864399 0.011974 0.747225 O\n0.135601 0.988026 0.252775 O\n0.101076 0.613021 0.869104 O\n0.898924 0.386979 0.130896 O\n0.601076 0.386979 0.630896 O\n0.398924 0.613021 0.369104 O\n0.348536 0.823456 0.980807 O\n0.651464 0.176544 0.019193 O\n0.848536 0.176544 0.519193 O\n0.151464 0.823456 0.480807 O\n0.481717 0.746316 0.585383 O\n0.518283 0.253684 0.414617 O\n0.981717 0.253684 0.914617 O\n0.018283 0.746316 0.085383 O\n0.079952 0.199466 0.615574 O\n0.920048 0.800534 0.384426 O\n0.579952 0.800534 0.884426 O\n0.420048 0.199466 0.115574 O\n0.210946 0.379766 0.795080 O\n0.789054 0.620234 0.204920 O\n0.710946 0.620234 0.704920 O\n0.289054 0.379766 0.295080 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.4320922351123766,
"density_atomic": 0.07619898893900218,
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"volume_molar": 7.903176726952068,
"formula_full": "Na12 La4 B8 O24",
"formula_reduced": "Na3La(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -343.17921869,
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"updated_at": "2021-11-28T01:38:14.050000Z",
"spacegroup": 14
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{
"id": "mp-1041241",
"created_at": "2022-09-04T14:47:37.231968Z",
"structure_string": "Ca2 Ho2 Mo4 O12\n1.0\n5.791502 0.000000 0.000000\n0.000000 5.479169 0.000000\n0.000000 5.398596 8.021615\nCa Ho Mo O\n2 2 4 12\ndirect\n0.695539 0.263495 0.249237 Ca\n0.304461 0.263495 0.749237 Ca\n0.184764 0.725719 0.251023 Ho\n0.815236 0.725719 0.751023 Ho\n0.748075 0.999493 0.999976 Mo\n0.747208 0.498978 0.499525 Mo\n0.251925 0.999493 0.499976 Mo\n0.252792 0.498978 0.999525 Mo\n0.698431 0.120094 0.745136 O\n0.434548 0.744013 0.064869 O\n0.440419 0.387999 0.437666 O\n0.960116 0.627150 0.065910 O\n0.949358 0.269879 0.436498 O\n0.187666 0.859916 0.754057 O\n0.301569 0.120094 0.245136 O\n0.565452 0.744013 0.564869 O\n0.559581 0.387999 0.937666 O\n0.050642 0.269879 0.936498 O\n0.039884 0.627150 0.565910 O\n0.812334 0.859916 0.254057 O\n",
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"density_atomic": 0.07857099897065031,
"volume": 254.54684631756905,
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"formula_full": "Ca2 Ho2 Mo4 O12",
"formula_reduced": "CaHo(MoO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 7
},
{
"id": "mp-1246726",
"created_at": "2022-09-04T14:47:37.529361Z",
"structure_string": "Dy1 Mg2 Mn3 S8\n1.0\n6.452854 0.038436 3.789839\n2.186432 6.078195 3.791100\n0.051009 0.037643 7.491258\nDy Mg Mn S\n1 2 3 8\ndirect\n0.499993 0.500017 0.499973 Dy\n0.874381 0.874483 0.874507 Mg\n0.125625 0.125505 0.125508 Mg\n0.499992 0.499974 0.999999 Mn\n0.999967 0.500060 0.500003 Mn\n0.500074 0.999996 0.500012 Mn\n0.740226 0.740201 0.740120 S\n0.245556 0.245398 0.719895 S\n0.245544 0.719867 0.245404 S\n0.719842 0.245521 0.245511 S\n0.754431 0.280122 0.754583 S\n0.280158 0.754475 0.754474 S\n0.259766 0.259778 0.259900 S\n0.754450 0.754596 0.280112 S\n",
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"elements": [
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"density": 3.6038035976092573,
"density_atomic": 0.048041646494478486,
"volume": 291.41382574406657,
"volume_molar": 12.535250557434864,
"formula_full": "Dy1 Mg2 Mn3 S8",
"formula_reduced": "DyMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -86.33392648,
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"spacegroup": 166
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{
"id": "mp-557500",
"created_at": "2022-09-04T14:47:27.454041Z",
"structure_string": "Li1 Ni1 P2 S6\n1.0\n5.114786 2.932556 0.000000\n-5.114786 2.932556 0.000000\n0.000000 1.847857 6.714056\nLi Ni P S\n1 1 2 6\ndirect\n0.333321 0.666679 0.000000 Li\n0.665087 0.334913 0.000000 Ni\n0.052973 0.054301 0.837762 P\n0.945699 0.947027 0.162238 P\n0.044633 0.396214 0.763939 S\n0.429161 0.107455 0.770728 S\n0.892544 0.570839 0.229272 S\n0.603786 0.955367 0.236061 S\n0.276798 0.244002 0.235676 S\n0.755998 0.723202 0.764324 S\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.049649086603706254,
"volume": 201.41357442925263,
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"formula_full": "Li1 Ni1 P2 S6",
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"updated_at": "2021-11-28T01:38:04.479000Z",
"spacegroup": 5
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{
"id": "mp-985303",
"created_at": "2022-09-04T14:47:37.858771Z",
"structure_string": "Ac6 Th2\n1.0\n3.889748 -6.737241 0.000000\n3.889748 6.737241 0.000000\n0.000000 0.000000 6.322327\nAc Th\n6 2\ndirect\n0.170661 0.341323 0.250000 Ac\n0.658677 0.829339 0.250000 Ac\n0.170661 0.829339 0.250000 Ac\n0.829339 0.658677 0.750000 Ac\n0.341323 0.170661 0.750000 Ac\n0.829339 0.170661 0.750000 Ac\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n",
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"elements": [
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"volume": 331.3679485883958,
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"formula_full": "Ac6 Th2",
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{
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"structure_string": "V8 O14\n1.0\n5.659446 0.000000 0.000000\n0.484424 6.780378 0.000000\n0.712775 3.253376 6.948123\nV O\n8 14\ndirect\n0.601618 0.302871 0.082786 V\n0.398382 0.697129 0.917214 V\n0.406826 0.212352 0.779989 V\n0.593174 0.787648 0.220011 V\n0.759641 0.036331 0.544698 V\n0.240359 0.963669 0.455302 V\n0.142774 0.517569 0.311655 V\n0.857226 0.482431 0.688345 V\n0.953553 0.791891 0.629173 O\n0.046447 0.208109 0.370827 O\n0.707809 0.252151 0.642899 O\n0.292191 0.747849 0.357101 O\n0.109040 0.683797 0.043306 O\n0.890960 0.316203 0.956694 O\n0.495618 0.491677 0.199814 O\n0.504382 0.508323 0.800186 O\n0.182833 0.357262 0.624092 O\n0.817167 0.642738 0.375908 O\n0.599024 0.032110 0.334709 O\n0.400976 0.967890 0.665291 O\n0.615028 0.873593 0.953997 O\n0.384972 0.126407 0.046003 O\n",
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{
"id": "mp-772782",
"created_at": "2022-09-04T14:47:36.107665Z",
"structure_string": "K4 Ce2 P2 C2 O14\n1.0\n7.392659 0.000000 0.000000\n0.000000 5.812015 0.000000\n0.000000 0.431876 10.085980\nK Ce P C O\n4 2 2 2 14\ndirect\n0.009513 0.242819 0.783618 K\n0.490487 0.242819 0.783618 K\n0.509513 0.757181 0.216382 K\n0.990487 0.757181 0.216382 K\n0.750000 0.777409 0.626260 Ce\n0.250000 0.222591 0.373740 Ce\n0.250000 0.708395 0.574286 P\n0.750000 0.291605 0.425714 P\n0.750000 0.728525 0.911718 C\n0.250000 0.271475 0.088282 C\n0.250000 0.298800 0.964065 O\n0.750000 0.932899 0.849764 O\n0.750000 0.552329 0.832059 O\n0.076230 0.784808 0.646703 O\n0.423770 0.784808 0.646703 O\n0.750000 0.183235 0.571187 O\n0.250000 0.439314 0.566593 O\n0.750000 0.560686 0.433407 O\n0.250000 0.816765 0.428813 O\n0.576230 0.215192 0.353297 O\n0.923770 0.215192 0.353297 O\n0.250000 0.447671 0.167941 O\n0.250000 0.067101 0.150236 O\n0.750000 0.701200 0.035935 O\n",
"nsites": 24,
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"Ce",
"P",
"C",
"O"
],
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"density": 2.860772191562627,
"density_atomic": 0.05538163060563674,
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"formula_full": "K4 Ce2 P2 C2 O14",
"formula_reduced": "K2CePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.45651434,
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"spacegroup": 11
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{
"id": "mp-1187316",
"created_at": "2022-09-04T14:47:27.623884Z",
"structure_string": "Tb3 Sc1\n1.0\n-2.475712 2.475712 4.921716\n2.475712 -2.475712 4.921716\n2.475712 2.475712 -4.921716\nTb Sc\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
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"density": 7.1799224895725215,
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"volume": 120.6637406536192,
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"formula_full": "Tb3 Sc1",
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"formula_anonymous": "AB3",
"energy": -20.05977221,
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{
"id": "mp-1176271",
"created_at": "2022-09-04T14:47:27.634182Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.039067 0.000000 0.000000\n-1.594775 4.849787 0.000000\n-0.426647 -0.389201 11.783543\nLi Mn Co O\n9 2 5 16\ndirect\n0.004131 0.503114 0.129108 Li\n0.484353 0.485995 0.262087 Li\n0.997387 0.503169 0.382687 Li\n0.499083 0.503198 0.502283 Li\n0.003050 0.491627 0.620691 Li\n0.513480 0.506932 0.740691 Li\n0.997593 0.498777 0.867349 Li\n0.498816 0.499463 0.995339 Li\n0.998451 0.997259 0.499383 Li\n0.003096 0.002518 0.997926 Mn\n0.498595 0.001997 0.128954 Mn\n0.994842 0.995862 0.258696 Co\n0.498765 0.995575 0.379773 Co\n0.495463 0.011195 0.621675 Co\n0.998916 0.997659 0.738653 Co\n0.508569 0.001741 0.870994 Co\n0.244940 0.771359 0.009422 O\n0.773353 0.792552 0.120498 O\n0.241730 0.773309 0.260856 O\n0.724073 0.772793 0.368451 O\n0.281582 0.775074 0.492801 O\n0.760202 0.765299 0.631632 O\n0.273024 0.769414 0.757641 O\n0.754252 0.772897 0.881470 O\n0.738491 0.221260 0.253377 O\n0.248270 0.215398 0.367100 O\n0.716772 0.225492 0.493195 O\n0.252195 0.235901 0.630094 O\n0.752198 0.241397 0.749128 O\n0.235296 0.205336 0.880284 O\n0.757979 0.229306 0.990327 O\n0.251055 0.237130 0.117430 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.75690055,
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"spacegroup": 1
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{
"id": "mp-1174357",
"created_at": "2022-09-04T14:47:27.643398Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.892862 0.000000 0.000000\n0.000000 5.229711 0.000000\n0.000000 1.544813 9.561916\nLi Mn Co O\n5 2 1 8\ndirect\n0.500000 0.740198 0.261085 Li\n0.500000 0.259802 0.738915 Li\n0.000000 0.239453 0.263240 Li\n0.000000 0.760547 0.736760 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.500000 0.100785 0.117489 O\n0.500000 0.682669 0.605216 O\n0.000000 0.598380 0.120245 O\n0.000000 0.110116 0.610354 O\n0.500000 0.317331 0.394784 O\n0.500000 0.899215 0.882511 O\n0.000000 0.889884 0.389646 O\n0.000000 0.401620 0.879755 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8053510332041918,
"density_atomic": 0.11060369905777617,
"volume": 144.66062289329096,
"volume_molar": 5.444791459329229,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -105.22660265,
"energy_per_atom": -6.576662665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.75660265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9209897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.921000Z",
"spacegroup": 10
},
{
"id": "mp-1111473",
"created_at": "2022-09-04T14:47:29.863382Z",
"structure_string": "Na2 Li1 Y1 Cl6\n1.0\n0.000000 5.138332 5.138332\n5.138332 0.000000 5.138332\n5.138332 5.138332 0.000000\nNa Li Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.745352 0.254648 0.254648 Cl\n0.254648 0.254648 0.745352 Cl\n0.254648 0.745352 0.745352 Cl\n0.254648 0.745352 0.254648 Cl\n0.745352 0.254648 0.745352 Cl\n0.745352 0.745352 0.254648 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Y",
"Cl"
],
"chemical_system": "Cl-Li-Na-Y",
"density": 2.1698176269702842,
"density_atomic": 0.03685560285055406,
"volume": 271.3291664377067,
"volume_molar": 16.339824325813375,
"formula_full": "Na2 Li1 Y1 Cl6",
"formula_reduced": "Na2LiYCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.5560386,
"energy_per_atom": -4.45560386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.87203860000001,
"band_gap": 3.9688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.435000Z",
"spacegroup": 225
}
]
}