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{
"id": "jvasp-112610",
"created_at": "2022-09-04T14:38:42.151566Z",
"updated_at": "2022-09-04T14:38:42.151600Z",
"structure_string": "Al12 Fe7\n1.0\n4.615034 -0.020751 1.267996\n0.724639 6.303184 0.244025\n0.009831 0.000018 8.726940\nAl Fe\n12 7\ndirect\n0.412333 0.460346 0.302251 Al\n0.506926 0.992454 0.831599 Al\n0.493073 0.007546 0.168403 Al\n0.009826 0.294763 0.174888 Al\n0.687967 0.336207 0.968347 Al\n0.312032 0.663793 0.031655 Al\n0.990173 0.705237 0.825113 Al\n0.601968 0.186538 0.514419 Al\n0.961214 0.869707 0.292533 Al\n0.038785 0.130293 0.707468 Al\n0.587666 0.539654 0.697750 Al\n0.398032 0.813461 0.485582 Al\n0.163830 0.479044 0.584665 Fe\n0.225134 0.350799 0.883703 Fe\n0.774865 0.649201 0.116298 Fe\n0.144711 0.153818 0.414875 Fe\n0.855288 0.846182 0.585126 Fe\n0.000000 0.000000 0.000000 Fe\n0.836169 0.520956 0.415336 Fe\n",
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{
"id": "jvasp-119578",
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"updated_at": "2022-09-04T14:38:49.154740Z",
"structure_string": "Dy5 Mo2 O12\n1.0\n6.506056 -0.006386 1.902623\n3.980369 5.146403 1.902623\n0.000561 0.000275 7.530685\nDy Mo O\n5 2 12\ndirect\n0.305824 0.305824 0.360357 Dy\n0.694177 0.694176 0.639641 Dy\n0.314905 0.314905 0.822165 Dy\n0.685096 0.685094 0.177833 Dy\n-0.000000 0.000000 0.500000 Dy\n0.781852 0.218148 -0.000001 Mo\n0.218150 0.781850 -0.000000 Mo\n0.000612 0.000613 0.204525 O\n0.999388 0.999387 0.795474 O\n0.407141 0.902277 0.425111 O\n0.902278 0.407140 0.425111 O\n0.592860 0.097723 0.574888 O\n0.092634 0.579659 0.082765 O\n0.579660 0.092633 0.082765 O\n0.500756 0.500756 0.816959 O\n0.420341 0.907366 0.917234 O\n0.907367 0.420340 0.917234 O\n0.097723 0.592860 0.574888 O\n0.499245 0.499244 0.183039 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Dy5 Mo2 O12",
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"formula_anonymous": "A2B5C12",
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"spacegroup": 12
},
{
"id": "jvasp-112150",
"created_at": "2022-09-04T14:38:45.236358Z",
"updated_at": "2022-09-04T14:38:45.236385Z",
"structure_string": "Zr1 H8 C6 O4\n1.0\n3.767325 0.060977 0.168254\n1.158482 4.441881 0.895502\n0.173617 0.026666 9.425518\nZr H C O\n1 8 6 4\ndirect\n0.035184 0.849315 0.301805 Zr\n0.792174 0.212161 0.920265 H\n0.328242 0.315470 0.873702 H\n0.820589 0.743248 0.856382 H\n0.338429 0.875878 0.856264 H\n0.068701 0.340162 0.669559 H\n0.667085 0.234269 0.647003 H\n0.274135 0.733615 0.631932 H\n0.638574 0.900012 0.604036 H\n0.537388 0.394395 0.920329 C\n0.568130 0.694571 0.827465 C\n0.558943 0.701110 0.664061 C\n0.879235 0.455636 0.452065 C\n0.800846 0.418840 0.614600 C\n0.414262 0.395905 0.075974 C\n0.192315 0.632806 0.109009 O\n0.963700 0.174197 0.411115 O\n0.587335 0.661905 0.364372 O\n0.517325 0.145760 0.166838 O\n",
"nsites": 19,
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"elements": [
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"chemical_system": "C-H-O-Zr",
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"density_atomic": 0.1211303307899383,
"volume": 156.8558417705422,
"volume_molar": 4.971620832476279,
"formula_full": "Zr1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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{
"id": "jvasp-112177",
"created_at": "2022-09-04T14:38:45.747134Z",
"updated_at": "2022-09-04T14:38:45.747158Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n4.012770 0.021575 0.354857\n0.872381 3.946863 0.250130\n0.874662 -0.216009 10.245914\nCd H C O\n1 8 6 4\ndirect\n0.239203 0.253113 0.793606 Cd\n0.536451 0.055873 0.492640 H\n-0.005049 -0.053555 0.457637 H\n0.514905 0.531472 0.376673 H\n0.507389 0.077012 0.246017 H\n0.483182 0.560022 0.129536 H\n-0.058308 0.450347 0.094627 H\n-0.029211 0.429305 0.341207 H\n0.963272 -0.025161 0.210574 H\n0.704088 0.875598 0.985246 C\n0.717521 0.662925 0.111016 C\n0.733494 0.864095 0.230861 C\n0.774442 0.630728 0.601972 C\n0.760703 0.843398 0.476209 C\n0.744679 0.642221 0.356375 C\n0.446509 0.124562 0.982699 O\n0.032154 0.381861 0.604464 O\n0.529692 0.702281 0.700356 O\n0.949003 0.803962 0.886918 O\n",
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"density_atomic": 0.11800503864653214,
"volume": 161.01007395889158,
"volume_molar": 5.103291206097134,
"formula_full": "Cd1 H8 C6 O4",
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"spacegroup": 2
},
{
"id": "jvasp-112176",
"created_at": "2022-09-04T14:38:45.984841Z",
"updated_at": "2022-09-04T14:38:45.984873Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.717754 0.118743 0.379725\n1.427753 4.346905 0.533581\n0.311841 0.109895 10.403377\nCd H C O\n1 8 6 4\ndirect\n0.721121 0.228993 0.798208 Cd\n0.565970 0.502592 0.484490 H\n0.185948 0.370072 0.483139 H\n0.212072 0.013952 0.362132 H\n0.625730 0.564079 0.234516 H\n0.256275 0.087910 0.113276 H\n0.876294 0.955329 0.111939 H\n0.816600 0.893913 0.361888 H\n0.230292 0.443993 0.234287 H\n0.362938 0.739864 0.985493 C\n0.189771 0.873083 0.114024 C\n0.311276 0.651272 0.235674 C\n0.079323 0.718098 0.610927 C\n0.252496 0.584876 0.482395 C\n0.131050 0.806691 0.360741 C\n0.542656 0.449808 0.986550 O\n0.899607 0.008154 0.609874 O\n0.122118 0.530874 0.716142 O\n0.320136 0.927085 0.880277 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "C-Cd-H-O",
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"density_atomic": 0.11465885859440335,
"volume": 165.7089581469758,
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"formula_full": "Cd1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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"spacegroup": 2
},
{
"id": "jvasp-111841",
"created_at": "2022-09-04T14:38:42.321777Z",
"updated_at": "2022-09-04T14:38:42.321800Z",
"structure_string": "Li1 Mn2 P2 H4 O10\n1.0\n4.945232 0.065733 -1.222388\n-1.215496 5.022636 -1.330381\n0.025502 -0.096369 7.532633\nLi Mn P H O\n1 2 2 4 10\ndirect\n0.090104 0.394722 0.920474 Li\n0.989392 0.489936 0.494484 Mn\n0.512276 0.008002 0.002665 Mn\n0.427171 0.588936 0.256399 P\n0.568392 0.424180 0.746629 P\n0.884932 0.936215 0.293593 H\n0.075295 0.124821 0.207118 H\n0.116639 0.023417 0.686326 H\n0.925071 0.855662 0.786537 H\n0.669552 0.729823 0.844941 O\n0.243966 0.346706 0.688911 O\n0.319617 0.286212 0.133877 O\n0.747705 0.662384 0.333977 O\n0.328700 0.738831 0.110788 O\n0.690820 0.280438 0.891007 O\n0.296738 0.650502 0.422202 O\n0.103188 0.878622 0.747141 O\n0.678372 0.339379 0.571255 O\n0.907053 0.103712 0.254526 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "H-Li-Mn-O-P",
"density": 3.0427152812637863,
"density_atomic": 0.1015633930057236,
"volume": 187.0752781854113,
"volume_molar": 5.929440304993181,
"formula_full": "Li1 Mn2 P2 H4 O10",
"formula_reduced": "LiMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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},
{
"id": "jvasp-120439",
"created_at": "2022-09-04T14:38:50.684378Z",
"updated_at": "2022-09-04T14:38:50.684401Z",
"structure_string": "Mn3 As2 O14\n1.0\n5.325164 -0.066825 -0.094027\n-2.217490 4.806934 -0.644301\n0.033881 -0.197193 9.490735\nMn As O\n3 2 14\ndirect\n0.386493 0.215452 0.515160 Mn\n0.996791 0.013940 0.997673 Mn\n0.496981 0.514448 -0.000887 Mn\n0.504393 0.101077 0.203042 As\n0.483825 0.922362 0.790733 As\n0.086431 0.217135 0.593748 O\n0.290261 0.367399 0.394876 O\n0.825781 0.643182 0.922773 O\n0.162029 0.378929 0.074508 O\n0.386919 0.897533 0.617092 O\n0.583722 0.081897 0.374829 O\n0.659159 0.429776 0.156444 O\n0.054384 0.863977 0.450315 O\n0.341461 0.126613 0.903667 O\n0.654638 0.904461 0.093944 O\n0.834969 0.097684 0.839957 O\n0.155616 0.917196 0.149392 O\n0.330061 0.600206 0.845204 O\n0.639968 0.438819 0.621824 O\n",
"nsites": 19,
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"elements": [
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],
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"volume": 240.83381321764963,
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"formula_full": "Mn3 As2 O14",
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"formula_anonymous": "A2B3C14",
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{
"id": "jvasp-111848",
"created_at": "2022-09-04T14:38:42.289900Z",
"updated_at": "2022-09-04T14:38:42.289931Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n7.875741 0.001941 2.417749\n1.180321 4.149068 -0.000000\n0.002828 -0.000804 6.992244\nMg Fe N\n9 2 8\ndirect\n-0.000000 0.500001 0.500000 Mg\n0.085964 0.957019 0.786424 Mg\n0.914036 0.042982 0.213576 Mg\n0.657370 0.671315 0.432165 Mg\n0.342629 0.328686 0.567834 Mg\n0.819997 0.590003 0.954011 Mg\n0.180003 0.409999 0.045989 Mg\n0.669239 0.165381 0.739944 Mg\n0.330761 0.834620 0.260056 Mg\n0.578189 0.210907 0.194034 Fe\n0.421812 0.789095 0.805966 Fe\n0.214562 0.892718 0.017130 N\n0.785438 0.107283 0.982870 N\n0.360128 0.819937 0.581525 N\n0.639872 0.180064 0.418474 N\n0.662497 0.668753 0.738028 N\n0.337502 0.331249 0.261972 N\n0.074682 0.462659 0.748510 N\n0.925318 0.537342 0.251490 N\n",
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"elements": [
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"density_atomic": 0.08317327236651297,
"volume": 228.43876956378762,
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"formula_full": "Mg9 Fe2 N8",
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{
"id": "jvasp-117056",
"created_at": "2022-09-04T14:38:46.015921Z",
"updated_at": "2022-09-04T14:38:46.015948Z",
"structure_string": "Sr10 Mn1 N8\n1.0\n10.520505 0.065425 4.641378\n1.103918 4.757246 -0.000000\n-0.041239 0.009569 8.447312\nSr Mn N\n10 1 8\ndirect\n0.414113 0.792945 0.714661 Sr\n0.388280 0.805862 0.140130 Sr\n0.190622 0.404690 0.059894 Sr\n0.809377 0.595312 0.940106 Sr\n0.287146 0.356427 0.470811 Sr\n0.611719 0.194140 0.859870 Sr\n0.943030 0.028486 0.225963 Sr\n0.056969 0.971516 0.774038 Sr\n0.585887 0.207057 0.285340 Sr\n0.712853 0.643575 0.529190 Sr\n-0.000000 0.500000 0.500000 Mn\n0.960501 0.519750 0.323932 N\n0.185048 0.907477 0.961707 N\n0.814951 0.092525 0.038293 N\n0.390532 0.804734 0.440145 N\n0.609467 0.195268 0.559855 N\n0.611383 0.694309 0.859517 N\n0.388616 0.305693 0.140484 N\n0.039498 0.480252 0.676068 N\n",
"nsites": 19,
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"elements": [
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],
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"volume": 423.12589140270967,
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"formula_full": "Sr10 Mn1 N8",
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"spacegroup": 12
},
{
"id": "jvasp-112948",
"created_at": "2022-09-04T14:38:45.515261Z",
"updated_at": "2022-09-04T14:38:45.515291Z",
"structure_string": "Y2 Ga2 Fe15\n1.0\n6.282469 0.011647 0.849421\n0.743852 6.238288 0.849421\n0.013093 0.011647 6.339618\nY Ga Fe\n2 2 15\ndirect\n0.653318 0.653319 0.653318 Y\n0.346682 0.346682 0.346682 Y\n0.897603 0.897605 0.897604 Ga\n0.102396 0.102396 0.102396 Ga\n0.658876 0.658877 0.159742 Fe\n0.840258 0.341125 0.341124 Fe\n0.341123 0.840259 0.341124 Fe\n0.341123 0.341125 0.840258 Fe\n0.697218 0.302783 -0.000000 Fe\n-0.000000 0.697218 0.302782 Fe\n-0.000001 0.302783 0.697218 Fe\n0.658876 0.159743 0.658876 Fe\n0.697218 0.000001 0.302782 Fe\n0.302782 0.697218 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.302782 0.000001 0.697218 Fe\n0.159741 0.658877 0.658876 Fe\n",
"nsites": 19,
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"elements": [
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],
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"density": 7.7243127243455945,
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"volume": 248.28239561032203,
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"formula_full": "Y2 Ga2 Fe15",
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},
{
"id": "jvasp-112151",
"created_at": "2022-09-04T14:38:45.614125Z",
"updated_at": "2022-09-04T14:38:45.614146Z",
"structure_string": "Zr1 H8 C6 O4\n1.0\n3.767007 0.061002 0.175351\n1.156448 4.439529 0.908850\n0.161270 0.004204 9.427699\nZr H C O\n1 8 6 4\ndirect\n0.033729 0.842658 0.303946 Zr\n0.790189 0.205352 0.922241 H\n0.326082 0.308947 0.875946 H\n0.818955 0.736437 0.858392 H\n0.336805 0.869238 0.858361 H\n0.066994 0.333493 0.671624 H\n0.665400 0.227555 0.649135 H\n0.272421 0.726929 0.634086 H\n0.636898 0.893336 0.606104 H\n0.535532 0.387695 0.922426 C\n0.566417 0.687866 0.829532 C\n0.557231 0.694423 0.666165 C\n0.877637 0.448948 0.454185 C\n0.799168 0.412144 0.616706 C\n0.412848 0.389299 0.078103 C\n0.191016 0.626259 0.111149 O\n0.962148 0.167515 0.413250 O\n0.585787 0.655264 0.366528 O\n0.516141 0.139220 0.168993 O\n",
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"formula_full": "Zr1 H8 C6 O4",
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},
{
"id": "jvasp-117229",
"created_at": "2022-09-04T14:38:49.532002Z",
"updated_at": "2022-09-04T14:38:49.532032Z",
"structure_string": "Ba3 La1 Ta3 O12\n1.0\n5.529967 -0.000578 8.153952\n2.503765 4.930689 8.153952\n-0.000942 -0.000578 9.852282\nBa La Ta O\n3 1 3 12\ndirect\n0.710965 0.710963 0.710962 Ba\n0.287878 0.287877 0.287877 Ba\n0.133079 0.133079 0.133079 Ba\n0.855487 0.855485 0.855484 La\n0.576451 0.576450 0.576449 Ta\n0.423605 0.423604 0.423603 Ta\n0.999618 0.999616 0.999615 Ta\n0.624534 0.124382 0.624532 O\n0.875005 0.378859 0.378859 O\n0.378860 0.378859 0.875003 O\n0.378860 0.875004 0.378858 O\n0.289118 0.795120 0.795119 O\n0.711015 0.208191 0.208191 O\n0.795121 0.289116 0.795119 O\n0.624534 0.624532 0.124382 O\n0.208192 0.208191 0.711014 O\n0.208192 0.711015 0.208191 O\n0.795122 0.795120 0.289115 O\n0.124384 0.624532 0.624532 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.07070974774438499,
"volume": 268.704112319631,
"volume_molar": 8.516705195682462,
"formula_full": "Ba3 La1 Ta3 O12",
"formula_reduced": "Ba3LaTa3O12",
"formula_anonymous": "AB3C3D12",
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"spacegroup": 160
}
]
}