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{
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{
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"structure_string": "K2 S1\n1.0\n-3.687257 -3.687257 0.000000\n-3.687257 -0.000000 -3.687257\n0.000000 -3.687257 -3.687257\nK S\n2 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750001 0.750001 K\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "K2 S1\n1.0\n4.515935 0.000000 2.607277\n1.505311 4.257665 2.607277\n-0.000000 -0.000000 5.214553\nK S\n2 1\ndirect\n0.750001 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Si16 O32\n1.0\n8.494149 0.000003 -3.447558\n-1.399221 8.378276 -3.447593\n0.026904 0.031718 12.254574\nSi O\n16 32\ndirect\n0.764673 0.508156 0.866891 Si\n0.897789 0.491852 0.133108 Si\n0.858735 0.102210 0.366890 Si\n0.897783 0.141266 0.133107 Si\n0.141264 0.897790 0.633110 Si\n0.764673 0.858738 0.866895 Si\n0.235327 0.491844 0.133108 Si\n0.491849 0.235323 0.633111 Si\n0.858739 0.764677 0.366892 Si\n0.102211 0.508149 0.866891 Si\n0.102217 0.858734 0.866893 Si\n0.508150 0.764677 0.366889 Si\n0.235327 0.141263 0.133105 Si\n0.141261 0.235324 0.633107 Si\n0.508143 0.102204 0.366889 Si\n0.491857 0.897796 0.633111 Si\n0.147740 0.852260 0.750000 O\n0.397754 0.602245 0.250002 O\n0.308944 0.237928 0.617887 O\n0.120044 0.691051 0.882109 O\n0.500004 0.775415 0.500001 O\n0.308951 0.879972 0.617894 O\n0.879955 0.308950 0.117891 O\n0.000005 0.775399 0.499999 O\n0.762062 0.691059 0.882119 O\n0.691049 0.120029 0.382106 O\n0.602246 0.397756 0.749998 O\n-0.000005 0.224602 0.500001 O\n0.397744 0.147752 0.250004 O\n0.499996 0.224585 0.499999 O\n0.224610 -0.000006 0.000002 O\n0.147748 0.397744 0.750001 O\n0.691055 0.762072 0.382113 O\n0.892361 0.918857 0.337719 O\n0.224597 0.499998 0.000000 O\n0.775390 0.000006 -0.000002 O\n0.081140 0.107645 0.162275 O\n0.852252 0.602256 0.249998 O\n0.918860 0.892355 0.837725 O\n0.554666 0.081154 0.662297 O\n0.852259 0.147740 0.250000 O\n0.081149 0.554651 0.162288 O\n0.237937 0.308941 0.117880 O\n0.107638 0.081143 0.662281 O\n0.918850 0.445349 0.837712 O\n0.445334 0.918846 0.337703 O\n0.602255 0.852248 0.749996 O\n0.775404 0.500002 -0.000000 O\n",
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{
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"structure_string": "Ca2 H20 C14 O8\n1.0\n4.252396 0.028267 -0.008549\n-0.055122 7.534757 -1.391907\n0.020488 0.117712 11.221208\nCa H C O\n2 20 14 8\ndirect\n0.008189 0.516459 0.810391 Ca\n0.008189 0.016459 0.810391 Ca\n0.153349 0.128624 0.396902 H\n0.171616 0.857578 0.453114 H\n0.171616 0.357578 0.453114 H\n0.698346 0.817709 0.547371 H\n0.698346 0.317709 0.547372 H\n0.687043 0.090374 0.492737 H\n0.687042 0.590374 0.492736 H\n0.667288 0.652203 0.284947 H\n0.667287 0.152204 0.284947 H\n0.153350 0.628625 0.396902 H\n0.666270 0.381300 0.335983 H\n0.666271 0.881300 0.335982 H\n0.699007 0.715784 0.073465 H\n0.686293 0.943034 0.128260 H\n0.686291 0.443033 0.128260 H\n0.699005 0.215784 0.073465 H\n0.152456 0.903363 0.223660 H\n0.172577 0.174477 0.167461 H\n0.172578 0.674478 0.167461 H\n0.152454 0.403362 0.223660 H\n0.535876 0.827510 0.097682 C\n0.535874 0.327509 0.097682 C\n0.317579 0.792371 0.199169 C\n0.317577 0.292370 0.199169 C\n0.509160 0.766507 0.310407 C\n0.509159 0.266507 0.310407 C\n0.317565 0.740099 0.421511 C\n0.535925 0.705582 0.523154 C\n0.535926 0.205582 0.523154 C\n0.385530 0.853036 0.979635 C\n0.385529 0.353036 0.979635 C\n0.385529 0.679973 0.641170 C\n0.385529 0.179973 0.641171 C\n0.317564 0.240099 0.421511 C\n0.523303 0.082740 0.706643 O\n0.121851 0.254133 0.673794 O\n0.121851 0.754133 0.673794 O\n0.523358 0.450303 0.914184 O\n0.523359 0.950302 0.914184 O\n0.121817 0.278818 0.946977 O\n0.121817 0.778818 0.946977 O\n0.523304 0.582739 0.706643 O\n",
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"structure_string": "Si4 O8\n1.0\n4.778095 0.000000 1.828704\n1.926448 6.440573 2.123047\n0.043719 -0.321925 7.042299\nSi O\n4 8\ndirect\n0.593101 0.257948 0.556519 Si\n0.407570 0.742050 0.443481 Si\n0.907570 0.943480 0.242051 Si\n0.093101 0.056519 0.757949 Si\n0.765609 0.148579 0.729798 O\n0.068299 -0.000000 -0.000000 O\n0.265608 0.229798 0.648580 O\n0.643986 0.851420 0.270201 O\n0.276861 0.848065 0.651934 O\n0.776861 0.151933 0.348066 O\n0.568300 0.499999 0.500000 O\n0.143985 0.770201 0.351421 O\n",
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{
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"structure_string": "Zn1 H14 C9 O4\n1.0\n4.128380 -0.167011 -0.413419\n-1.313663 4.258081 -0.196652\n0.134124 -0.130247 13.161716\nZn H C O\n1 14 9 4\ndirect\n0.386660 0.916156 0.172842 Zn\n0.090079 0.241708 0.606726 H\n0.892912 0.690996 0.898585 H\n0.472576 0.621802 0.840979 H\n0.072784 0.733097 0.704707 H\n0.636869 0.641381 0.658604 H\n0.647710 0.128535 0.567112 H\n0.190343 0.728956 0.507739 H\n0.711486 0.160748 0.970143 H\n0.299737 0.065520 0.906556 H\n0.926685 0.221500 0.790942 H\n0.495290 0.126055 0.740930 H\n0.216189 0.240383 0.414703 H\n0.763289 0.083064 0.390761 H\n0.744793 0.616806 0.471766 H\n0.409111 0.396911 0.036753 C\n0.520121 0.268029 0.942212 C\n0.658363 0.502403 0.863601 C\n0.728940 0.328650 0.768902 C\n0.953664 0.521486 0.491768 C\n0.881878 0.338248 0.586649 C\n0.982955 0.305131 0.400422 C\n-0.002586 0.457728 0.300434 C\n0.834033 0.532931 0.680105 C\n0.514892 0.698528 0.057802 O\n0.779668 0.327944 0.224264 O\n0.239630 0.726815 0.297943 O\n0.212630 0.203252 0.090622 O\n",
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"created_at": "2022-09-04T14:38:29.659090Z",
"updated_at": "2022-09-04T14:38:29.659121Z",
"structure_string": "Mg2 Be26\n1.0\n6.179293 -0.000000 3.567616\n2.059764 5.825894 3.567616\n-0.000000 -0.000000 7.135234\nMg Be\n2 26\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.934494 0.289876 0.710124 Be\n0.710123 0.065505 0.934495 Be\n0.065505 0.710123 0.289877 Be\n0.210123 0.434495 0.565505 Be\n0.434495 0.565505 0.210124 Be\n0.565505 0.210123 0.434495 Be\n0.210123 0.565505 0.789877 Be\n0.210123 0.789876 0.434496 Be\n0.789876 0.565505 0.434496 Be\n0.289876 0.710123 0.934495 Be\n0.289876 0.065505 0.710123 Be\n0.065505 0.934494 0.710124 Be\n0.000000 0.000000 0.000000 Be\n0.710123 0.289876 0.065506 Be\n0.934494 0.065505 0.289877 Be\n0.065505 0.289876 0.934495 Be\n0.789876 0.434495 0.210124 Be\n0.434494 0.789876 0.565506 Be\n0.434495 0.210123 0.789877 Be\n0.565504 0.789876 0.210125 Be\n0.789876 0.210123 0.565506 Be\n0.565504 0.434495 0.789877 Be\n0.289876 0.934494 0.065506 Be\n0.499999 0.500000 0.500001 Be\n0.934494 0.710123 0.065506 Be\n0.710123 0.934494 0.289878 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Be"
],
"chemical_system": "Be-Mg",
"density": 1.8289991066952327,
"density_atomic": 0.1090055082100553,
"volume": 256.8677533803482,
"volume_molar": 5.524620598433652,
"formula_full": "Mg2 Be26",
"formula_reduced": "MgBe13",
"formula_anonymous": "AB13",
"energy_above_hull": 2.033284167857143,
"spacegroup": 226
},
{
"id": "jvasp-116315",
"created_at": "2022-09-04T14:38:42.478978Z",
"updated_at": "2022-09-04T14:38:42.479011Z",
"structure_string": "Mg1 Cl3\n1.0\n5.544409 0.567568 -0.125001\n-4.976611 -4.188843 0.348191\n-0.669328 -0.524660 -5.768429\nMg Cl\n1 3\ndirect\n0.873361 0.243885 0.611301 Mg\n-0.124946 0.249222 0.002267 Cl\n0.124944 0.761000 0.456684 Cl\n0.616783 0.733518 0.487021 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.8297397733088216,
"density_atomic": 0.03373216945094021,
"volume": 118.58116643868897,
"volume_molar": 17.852811894469323,
"formula_full": "Mg1 Cl3",
"formula_reduced": "MgCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2085060168749999,
"spacegroup": 1
}
]
}