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{
"id": "mp-2572",
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"structure_string": "Sr4 Mg8\n1.0\n3.238183 -5.608698 0.000000\n3.238183 5.608698 0.000000\n0.000000 0.000000 10.364790\nSr Mg\n4 8\ndirect\n0.333333 0.666667 0.939493 Sr\n0.333333 0.666667 0.560507 Sr\n0.666667 0.333333 0.060507 Sr\n0.666667 0.333333 0.439493 Sr\n0.834107 0.165893 0.750000 Mg\n0.668214 0.834107 0.250000 Mg\n0.331786 0.165893 0.750000 Mg\n0.834107 0.668214 0.750000 Mg\n0.165893 0.331786 0.250000 Mg\n0.165893 0.834107 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
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{
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"elements": [
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],
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"formula_full": "K5 In4 Ge6 As14",
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"updated_at": "2021-11-28T01:38:31.727000Z",
"spacegroup": 12
},
{
"id": "mp-1233325",
"created_at": "2022-09-04T14:47:57.376105Z",
"structure_string": "Ca1 Er4 Zr4 O14\n1.0\n2.911646 0.000000 2.066121\n-0.473522 7.795728 13.068017\n-0.473522 0.000000 13.068017\nCa Er Zr O\n1 4 4 14\ndirect\n0.197791 0.500000 0.648156 Ca\n0.949644 0.208051 0.069366 Er\n0.976237 0.000000 0.512329 Er\n0.949644 0.791949 0.485467 Er\n0.113057 0.500000 0.442379 Er\n0.019723 0.000000 0.989419 Zr\n0.030973 0.500000 0.985762 Zr\n0.009657 0.227498 0.517369 Zr\n0.009657 0.772502 0.972365 Zr\n0.268231 0.000000 0.115228 O\n0.203643 0.242098 0.157273 O\n0.236855 0.000000 0.631632 O\n0.336532 0.500000 0.082159 O\n0.229609 0.229293 0.655478 O\n0.229609 0.770707 0.114065 O\n0.703871 0.258476 0.389770 O\n0.770603 0.000000 0.864489 O\n0.824465 0.500000 0.337274 O\n0.740986 0.311779 0.815815 O\n0.740986 0.688221 0.439373 O\n0.203643 0.757902 0.641468 O\n0.818571 0.500000 0.841225 O\n0.703871 0.741524 0.906722 O\n",
"nsites": 23,
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"elements": [
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"Zr",
"O"
],
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"density": 7.084246310833734,
"density_atomic": 0.07559571228365027,
"volume": 304.25006002588333,
"volume_molar": 7.966246468323125,
"formula_full": "Ca1 Er4 Zr4 O14",
"formula_reduced": "CaEr4Zr4O14",
"formula_anonymous": "AB4C4D14",
"energy": -203.29319134,
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"updated_at": "2021-11-28T01:38:17.193000Z",
"spacegroup": 25
},
{
"id": "mp-2249",
"created_at": "2022-09-04T14:47:57.382749Z",
"structure_string": "Ho1 Zn1\n1.0\n3.556776 0.000000 0.000000\n0.000000 3.556776 0.000000\n0.000000 0.000000 3.556776\nHo Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Zn\n",
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"elements": [
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"density": 8.50056188089697,
"density_atomic": 0.044448841998441804,
"volume": 44.995547917088864,
"volume_molar": 13.5484761565017,
"formula_full": "Ho1 Zn1",
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"energy": -6.54301484,
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"updated_at": "2021-11-28T01:38:20.367000Z",
"spacegroup": 221
},
{
"id": "mp-8870",
"created_at": "2022-09-04T14:48:06.963030Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.946573 0.000000 0.000000\n0.000000 6.050768 0.000000\n0.000000 0.000000 10.579278\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.006124 0.750000 0.274777 Mg\n0.993876 0.250000 0.725223 Mg\n0.493876 0.750000 0.774777 Mg\n0.506124 0.250000 0.225223 Mg\n0.065110 0.250000 0.405710 As\n0.434890 0.250000 0.905710 As\n0.934890 0.750000 0.594290 As\n0.565110 0.750000 0.094290 As\n0.778290 0.530967 0.671087 O\n0.221710 0.469033 0.328913 O\n0.721710 0.530967 0.171087 O\n0.778290 0.969033 0.671087 O\n0.278290 0.030967 0.828913 O\n0.780106 0.250000 0.901882 O\n0.278290 0.469033 0.828913 O\n0.221710 0.030967 0.328913 O\n0.219894 0.750000 0.098118 O\n0.719894 0.250000 0.401882 O\n0.796474 0.750000 0.444968 O\n0.280106 0.750000 0.598118 O\n0.703526 0.750000 0.944968 O\n0.296474 0.250000 0.055032 O\n0.203526 0.250000 0.555032 O\n0.721710 0.969033 0.171087 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.569512306848153,
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"volume": 316.64377437074086,
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"formula_full": "Li4 Mg4 As4 O16",
"formula_reduced": "LiMgAsO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:25.627000Z",
"spacegroup": 62
},
{
"id": "mp-643814",
"created_at": "2022-09-04T14:47:57.388548Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-2.586289 4.258051 5.440606\n2.586289 -4.258051 5.440606\n2.586289 4.258051 -5.440606\nZn Si H O\n4 2 4 10\ndirect\n0.866218 0.659318 0.200020 Zn\n0.133782 0.333802 0.793100 Zn\n0.459297 0.659318 0.793100 Zn\n0.540703 0.333802 0.200020 Zn\n0.645984 0.137654 0.491670 Si\n0.354016 0.845686 0.491670 Si\n0.876036 0.318884 0.194920 H\n0.123964 0.318884 0.442849 H\n0.910735 0.852863 0.763598 H\n0.089265 0.852863 0.942128 H\n0.864352 0.067921 0.523516 O\n0.135648 0.659165 0.203569 O\n0.544404 0.067921 0.203569 O\n0.455596 0.659165 0.523516 O\n0.666465 0.471811 0.805346 O\n0.333535 0.138882 0.805346 O\n0.803685 0.465990 0.269674 O\n0.196315 0.465990 0.662305 O\n0.500000 0.910757 0.410757 O\n0.000000 0.973016 0.973016 O\n",
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],
"chemical_system": "H-O-Si-Zn",
"density": 3.338491255582659,
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"volume": 239.6597924915223,
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"formula_full": "Zn4 Si2 H4 O10",
"formula_reduced": "Zn2SiH2O5",
"formula_anonymous": "AB2C2D5",
"energy": -120.53707552,
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"spacegroup": 44
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{
"id": "mp-695941",
"created_at": "2022-09-04T14:47:57.419903Z",
"structure_string": "Ag12 H52 Se4 N16 O20\n1.0\n6.538219 0.000000 0.000000\n0.000000 11.898146 0.000000\n0.000000 0.000000 14.746101\nAg H Se N O\n12 52 4 16 20\ndirect\n0.719557 0.553046 0.612863 Ag\n0.219557 0.946954 0.387137 Ag\n0.280443 0.053046 0.887137 Ag\n0.780443 0.446954 0.112863 Ag\n0.937759 0.751214 0.498803 Ag\n0.437759 0.748786 0.501197 Ag\n0.062241 0.251214 0.001197 Ag\n0.562241 0.248786 0.998803 Ag\n0.227466 0.542690 0.600005 Ag\n0.727466 0.957310 0.399995 Ag\n0.772534 0.042690 0.899995 Ag\n0.272534 0.457310 0.100005 Ag\n0.716483 0.716660 0.874104 H\n0.216483 0.783340 0.125896 H\n0.283517 0.216660 0.625896 H\n0.783517 0.283340 0.374104 H\n0.805871 0.609743 0.918654 H\n0.305871 0.890257 0.081346 H\n0.194129 0.109743 0.581346 H\n0.694129 0.390257 0.418654 H\n0.090833 0.921609 0.643878 H\n0.590833 0.578391 0.356122 H\n0.909167 0.421609 0.856122 H\n0.409167 0.078391 0.143878 H\n0.323346 0.951285 0.627897 H\n0.823346 0.548715 0.372103 H\n0.676654 0.451285 0.872103 H\n0.176654 0.048715 0.127897 H\n0.341015 0.664158 0.743735 H\n0.841015 0.835842 0.256265 H\n0.658985 0.164158 0.756265 H\n0.158985 0.335842 0.243735 H\n0.168908 0.569945 0.776004 H\n0.668908 0.930055 0.223996 H\n0.831092 0.069945 0.723996 H\n0.331092 0.430055 0.276004 H\n0.092784 0.690580 0.727571 H\n0.592784 0.809420 0.272429 H\n0.907216 0.190580 0.772429 H\n0.407216 0.309420 0.227571 H\n0.213666 0.345467 0.505944 H\n0.713666 0.154533 0.494056 H\n0.786334 0.845467 0.994056 H\n0.286334 0.654533 0.005944 H\n0.387749 0.427848 0.459412 H\n0.887749 0.072152 0.540588 H\n0.612251 0.927848 0.040588 H\n0.112251 0.572152 0.959412 H\n0.146435 0.452555 0.437258 H\n0.646435 0.047445 0.562742 H\n0.853565 0.952555 0.062742 H\n0.353565 0.547445 0.937258 H\n0.890204 0.367072 0.677500 H\n0.390204 0.132928 0.322500 H\n0.109796 0.867072 0.822500 H\n0.609796 0.632928 0.177500 H\n0.806242 0.340624 0.572551 H\n0.306242 0.159376 0.427449 H\n0.193758 0.840624 0.927449 H\n0.693758 0.659376 0.072551 H\n0.643124 0.338783 0.659245 H\n0.143124 0.161217 0.340755 H\n0.356876 0.838783 0.840755 H\n0.856876 0.661217 0.159245 H\n0.692328 0.817222 0.687322 Se\n0.192328 0.682778 0.312678 Se\n0.307672 0.317222 0.812678 Se\n0.807672 0.182778 0.187322 Se\n0.689094 0.727523 0.590140 N\n0.189094 0.772477 0.409860 N\n0.310906 0.227523 0.909860 N\n0.810906 0.272477 0.090140 N\n0.201935 0.628324 0.727304 N\n0.701935 0.871676 0.272696 N\n0.798065 0.128324 0.772696 N\n0.298065 0.371676 0.227304 N\n0.244803 0.427000 0.487627 N\n0.744803 0.073000 0.512373 N\n0.755197 0.927000 0.012373 N\n0.255197 0.573000 0.987627 N\n0.771088 0.378414 0.632748 N\n0.271088 0.121586 0.367252 N\n0.228912 0.878414 0.867252 N\n0.728912 0.621586 0.132748 N\n0.573720 0.755425 0.775807 O\n0.073720 0.744575 0.224193 O\n0.426280 0.255425 0.724193 O\n0.926280 0.244575 0.275807 O\n0.937679 0.841026 0.718500 O\n0.437679 0.658974 0.281500 O\n0.062321 0.341026 0.781500 O\n0.562321 0.158974 0.218500 O\n0.580852 0.941766 0.666115 O\n0.080852 0.558234 0.333885 O\n0.419148 0.441766 0.833885 O\n0.919148 0.058234 0.166115 O\n0.783295 0.690897 0.930702 O\n0.283295 0.809103 0.069298 O\n0.216705 0.190897 0.569298 O\n0.716705 0.309103 0.430702 O\n0.183277 0.965864 0.604116 O\n0.683277 0.534136 0.395884 O\n0.816723 0.465864 0.895884 O\n0.316723 0.034136 0.104116 O\n",
"nsites": 104,
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"elements": [
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"N",
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],
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"volume_molar": 6.642529997836261,
"formula_full": "Ag12 H52 Se4 N16 O20",
"formula_reduced": "Ag3H13SeN4O5",
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"energy": -523.54522672,
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"spacegroup": 19
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{
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}