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{
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"results": [
{
"id": "mp-756239",
"created_at": "2022-09-04T14:42:55.559600Z",
"structure_string": "Li16 Cr2 O12\n1.0\n5.406266 0.001583 0.000099\n2.703687 1.561176 4.982851\n-0.002753 -9.363070 0.000231\nLi Cr O\n16 2 12\ndirect\n0.487953 0.023806 0.170456 Li\n0.987835 0.024169 0.670684 Li\n0.012127 0.975847 0.329306 Li\n0.512089 0.976173 0.829536 Li\n0.991984 0.352142 0.244608 Li\n0.492494 0.351873 0.744873 Li\n0.981404 0.647093 0.118290 Li\n0.480701 0.648034 0.618636 Li\n0.039379 0.648320 0.450166 Li\n0.539080 0.647845 0.950335 Li\n0.460961 0.352132 0.049628 Li\n0.960589 0.351687 0.549801 Li\n0.519319 0.351899 0.381359 Li\n0.018561 0.352929 0.881691 Li\n0.507541 0.648145 0.255107 Li\n0.008006 0.647906 0.755403 Li\n0.499946 0.999946 0.500055 Cr\n0.000051 0.000036 0.000049 Cr\n0.775807 0.767172 0.313047 O\n0.274614 0.768727 0.813528 O\n0.184870 0.232132 0.044224 O\n0.685099 0.232743 0.544317 O\n0.242150 0.232001 0.385621 O\n0.741738 0.232555 0.884822 O\n0.258289 0.767450 0.115183 O\n0.757805 0.767990 0.614386 O\n0.314872 0.767247 0.455692 O\n0.815175 0.767889 0.955774 O\n0.725413 0.231294 0.186462 O\n0.224150 0.232825 0.686960 O\n",
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"formula_full": "Li16 Cr2 O12",
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"spacegroup": 148
},
{
"id": "mp-1179416",
"created_at": "2022-09-04T14:47:38.540844Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.202235 0.000000 0.000000\n0.029171 6.334649 0.000000\n0.903557 0.218410 11.554690\nSr H O\n2 32 20\ndirect\n0.037148 0.972341 0.502916 Sr\n0.984938 0.034361 0.002526 Sr\n0.974700 0.676498 0.288985 H\n0.789684 0.592175 0.389858 H\n0.093287 0.418579 0.377307 H\n0.334190 0.360670 0.398308 H\n0.336865 0.819183 0.289287 H\n0.444579 0.697727 0.392453 H\n0.609223 0.018509 0.357737 H\n0.658220 0.254780 0.394495 H\n0.018903 0.656263 0.826966 H\n0.248524 0.667980 0.879432 H\n0.813018 0.317768 0.801846 H\n0.693999 0.430657 0.907173 H\n0.589867 0.775997 0.888799 H\n0.702452 0.908828 0.781493 H\n0.433424 0.091593 0.862157 H\n0.360595 0.328954 0.890967 H\n0.208843 0.244318 0.722965 H\n0.305421 0.356857 0.607780 H\n0.755688 0.581007 0.605905 H\n0.991337 0.522787 0.639706 H\n0.641485 0.246510 0.602395 H\n0.567815 0.009134 0.625750 H\n0.280156 0.807391 0.704655 H\n0.420615 0.690705 0.600519 H\n0.806566 0.229046 0.229777 H\n0.935097 0.418905 0.160757 H\n0.237657 0.606411 0.079241 H\n0.899661 0.706088 0.132626 H\n0.262240 0.189762 0.225910 H\n0.367282 0.290521 0.110977 H\n0.553080 0.737651 0.095561 H\n0.531412 0.976697 0.132557 H\n0.550525 0.482760 0.432301 O\n0.444340 0.552697 0.931147 O\n0.533686 0.477113 0.561661 O\n0.396490 0.543321 0.058292 O\n0.940997 0.650863 0.374885 O\n0.194039 0.294579 0.376385 O\n0.380887 0.840511 0.367229 O\n0.729450 0.120349 0.363595 O\n0.132009 0.756693 0.843377 O\n0.835889 0.364561 0.879787 O\n0.660402 0.914577 0.864578 O\n0.305010 0.186906 0.866590 O\n0.168576 0.287666 0.644548 O\n0.889443 0.643715 0.636399 O\n0.695933 0.103762 0.628474 O\n0.352132 0.832324 0.625873 O\n0.845338 0.292791 0.151225 O\n0.053582 0.698560 0.145513 O\n0.314584 0.151972 0.145683 O\n0.640401 0.863114 0.114919 O\n",
"nsites": 54,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.929424264556547,
"density_atomic": 0.11895006624499095,
"volume": 453.9720044273113,
"volume_molar": 5.062746873630763,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.77274076000003,
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"updated_at": "2021-11-28T01:38:16.293000Z",
"spacegroup": 1
},
{
"id": "mp-30247",
"created_at": "2022-09-04T14:39:35.100544Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.592945 -2.759062 0.000000\n1.592945 2.759062 0.000000\n0.000000 0.000000 4.781618\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.578699 H\n0.333333 0.666667 0.421301 H\n0.666667 0.333333 0.781776 O\n0.333333 0.666667 0.218224 O\n",
"nsites": 5,
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"elements": [
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"H",
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],
"chemical_system": "H-Mg-O",
"density": 2.3040776732200565,
"density_atomic": 0.11896052991802708,
"volume": 42.03074753824132,
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"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
"energy": -28.32918461,
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"updated_at": "2021-11-28T01:34:24.651000Z",
"spacegroup": 164
},
{
"id": "mp-1067482",
"created_at": "2022-09-04T14:39:32.532633Z",
"structure_string": "Ni1 H1 O2\n1.0\n1.426253 2.675885 0.000000\n-1.426253 2.675885 0.000000\n0.000000 1.135468 4.404821\nNi H O\n1 1 2\ndirect\n0.997762 0.997762 0.997543 Ni\n0.508207 0.508207 0.468158 H\n0.598704 0.598704 0.225562 O\n0.395327 0.395327 0.775487 O\n",
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"elements": [
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"volume": 33.62190186538786,
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"formula_full": "Ni1 H1 O2",
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"updated_at": "2021-11-28T01:34:45.455000Z",
"spacegroup": 8
},
{
"id": "mp-30444",
"created_at": "2022-09-04T14:47:27.277321Z",
"structure_string": "Be44 W2\n1.0\n0.000000 5.782153 5.782153\n5.782153 0.000000 5.782153\n5.782153 5.782153 0.000000\nBe W\n44 2\ndirect\n0.625000 0.125000 0.625000 Be\n0.625000 0.625000 0.125000 Be\n0.125000 0.625000 0.625000 Be\n0.625000 0.625000 0.625000 Be\n0.125000 0.625000 0.125000 Be\n0.125000 0.125000 0.625000 Be\n0.625000 0.125000 0.125000 Be\n0.125000 0.125000 0.125000 Be\n0.884976 0.884976 0.615024 Be\n0.634976 0.365024 0.365024 Be\n0.365024 0.634976 0.634976 Be\n0.634976 0.634976 0.365024 Be\n0.634976 0.365024 0.634976 Be\n0.365024 0.634976 0.365024 Be\n0.615024 0.884976 0.615024 Be\n0.615024 0.884976 0.884976 Be\n0.884976 0.615024 0.615024 Be\n0.884976 0.615024 0.884976 Be\n0.365024 0.365024 0.634976 Be\n0.615024 0.615024 0.884976 Be\n0.449175 0.181322 0.920328 Be\n0.800825 0.800825 0.068678 Be\n0.068678 0.329672 0.800825 Be\n0.800825 0.329672 0.800825 Be\n0.329672 0.800825 0.068678 Be\n0.329672 0.800825 0.800825 Be\n0.068678 0.800825 0.800825 Be\n0.920328 0.181322 0.449175 Be\n0.449175 0.181322 0.449175 Be\n0.181322 0.449175 0.920328 Be\n0.449175 0.449175 0.920328 Be\n0.181322 0.920328 0.449175 Be\n0.920328 0.449175 0.181322 Be\n0.449175 0.449175 0.181322 Be\n0.449175 0.920328 0.449175 Be\n0.068678 0.800825 0.329672 Be\n0.800825 0.800825 0.329672 Be\n0.800825 0.329672 0.068678 Be\n0.800825 0.068678 0.329672 Be\n0.329672 0.068678 0.800825 Be\n0.800825 0.068678 0.800825 Be\n0.920328 0.449175 0.449175 Be\n0.181322 0.449175 0.449175 Be\n0.449175 0.920328 0.181322 Be\n0.250000 0.250000 0.250000 W\n0.000000 0.000000 0.000000 W\n",
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{
"id": "mp-30440",
"created_at": "2022-09-04T14:46:08.389761Z",
"structure_string": "Be44 Mo2\n1.0\n0.000000 5.781815 5.781815\n5.781815 0.000000 5.781815\n5.781815 5.781815 0.000000\nBe Mo\n44 2\ndirect\n0.625000 0.625000 0.625000 Be\n0.125000 0.625000 0.625000 Be\n0.625000 0.125000 0.625000 Be\n0.625000 0.625000 0.125000 Be\n0.125000 0.125000 0.125000 Be\n0.625000 0.125000 0.125000 Be\n0.125000 0.625000 0.125000 Be\n0.125000 0.125000 0.625000 Be\n0.635014 0.364986 0.635014 Be\n0.885014 0.614986 0.614986 Be\n0.614986 0.885014 0.885014 Be\n0.885014 0.614986 0.885014 Be\n0.614986 0.614986 0.885014 Be\n0.885014 0.885014 0.614986 Be\n0.635014 0.635014 0.364986 Be\n0.364986 0.635014 0.635014 Be\n0.635014 0.364986 0.364986 Be\n0.364986 0.364986 0.635014 Be\n0.614986 0.885014 0.614986 Be\n0.364986 0.635014 0.364986 Be\n0.329910 0.800700 0.800700 Be\n0.181310 0.449300 0.920090 Be\n0.449300 0.181310 0.449300 Be\n0.449300 0.449300 0.181310 Be\n0.181310 0.920090 0.449300 Be\n0.449300 0.920090 0.181310 Be\n0.449300 0.181310 0.920090 Be\n0.800700 0.329910 0.800700 Be\n0.800700 0.800700 0.329910 Be\n0.329910 0.068690 0.800700 Be\n0.329910 0.800700 0.068690 Be\n0.800700 0.068690 0.800700 Be\n0.068690 0.329910 0.800700 Be\n0.068690 0.800700 0.329910 Be\n0.800700 0.800700 0.068690 Be\n0.920090 0.181310 0.449300 Be\n0.920090 0.449300 0.181310 Be\n0.181310 0.449300 0.449300 Be\n0.920090 0.449300 0.449300 Be\n0.449300 0.920090 0.449300 Be\n0.449300 0.449300 0.920090 Be\n0.800700 0.329910 0.068690 Be\n0.800700 0.068690 0.329910 Be\n0.068690 0.800700 0.800700 Be\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Mo\n",
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{
"id": "mp-1201065",
"created_at": "2022-09-04T14:39:32.664247Z",
"structure_string": "Li30 H18 N16\n1.0\n10.417693 0.000000 0.000000\n0.000000 7.185752 0.000000\n0.000000 0.173636 7.183951\nLi H N\n30 18 16\ndirect\n0.614967 0.766372 0.623582 Li\n0.385033 0.266372 0.623582 Li\n0.150263 0.243926 0.182171 Li\n0.849737 0.743926 0.182171 Li\n0.102863 0.701460 0.635750 Li\n0.897137 0.201460 0.635750 Li\n0.612259 0.231314 0.128109 Li\n0.387741 0.731314 0.128109 Li\n0.886698 0.788547 0.626618 Li\n0.113302 0.288547 0.626618 Li\n0.385068 0.277709 0.137244 Li\n0.614932 0.777709 0.137244 Li\n0.754678 0.715512 0.882602 Li\n0.245322 0.215512 0.882602 Li\n0.876574 0.997972 0.893622 Li\n0.123426 0.497972 0.893622 Li\n0.592129 0.508534 0.317602 Li\n0.407871 0.008534 0.317602 Li\n0.104893 0.982035 0.858727 Li\n0.895107 0.482035 0.858727 Li\n0.366785 0.490819 0.380322 Li\n0.633215 0.990819 0.380322 Li\n0.631697 0.005454 0.879178 Li\n0.368303 0.505454 0.879178 Li\n0.910640 0.494975 0.436268 Li\n0.089360 0.994975 0.436268 Li\n0.410717 0.000050 0.927254 Li\n0.589283 0.500050 0.927254 Li\n0.135960 0.504597 0.372771 Li\n0.864040 0.004597 0.372771 Li\n0.454699 0.763445 0.777836 H\n0.545301 0.263445 0.777836 H\n0.955783 0.263540 0.278288 H\n0.044217 0.763540 0.278288 H\n0.438286 0.753460 0.472673 H\n0.561714 0.253460 0.472673 H\n0.981756 0.239284 0.997276 H\n0.018244 0.739284 0.997276 H\n0.791665 0.114640 0.113534 H\n0.208335 0.614640 0.113534 H\n0.705571 0.420619 0.654392 H\n0.294429 0.920619 0.654392 H\n0.209597 0.927204 0.150120 H\n0.790403 0.427204 0.150120 H\n0.296291 0.610077 0.632241 H\n0.703709 0.110077 0.632241 H\n0.738705 0.585305 0.507733 H\n0.261295 0.085305 0.507733 H\n0.991071 0.750610 0.399897 N\n0.008929 0.250610 0.399897 N\n0.484606 0.257908 0.892417 N\n0.515394 0.757908 0.892417 N\n0.985512 0.744452 0.861129 N\n0.014488 0.244452 0.861129 N\n0.493717 0.257761 0.367337 N\n0.506283 0.757761 0.367337 N\n0.756589 0.987519 0.636257 N\n0.243411 0.487519 0.636257 N\n0.728445 0.533170 0.109784 N\n0.271555 0.033170 0.109784 N\n0.236174 0.035199 0.639240 N\n0.763826 0.535199 0.639240 N\n0.256496 0.488531 0.129029 N\n0.743504 0.988531 0.129029 N\n",
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{
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O\n0.217670 0.583061 0.898650 O\n0.416939 0.634609 0.898650 O\n0.321712 0.106344 0.836522 O\n0.893656 0.215369 0.836522 O\n0.784631 0.678288 0.836522 O\n0.432298 0.119267 0.093713 O\n0.880733 0.313031 0.093713 O\n0.686969 0.567702 0.093713 O\n0.455377 0.035759 0.842071 O\n0.964241 0.419618 0.842071 O\n0.580382 0.544623 0.842071 O\n0.368213 0.918609 0.074547 O\n0.081391 0.449604 0.074547 O\n0.550396 0.631787 0.074547 O\n0.252591 0.897621 0.843326 O\n0.102379 0.354970 0.843326 O\n0.645030 0.747409 0.843326 O\n0.225679 0.982736 0.078760 O\n0.017264 0.242943 0.078760 O\n0.757057 0.774321 0.078760 O\n0.573069 0.013309 0.088152 O\n0.986691 0.559760 0.088152 O\n0.440240 0.426931 0.088152 O\n0.694417 0.112785 0.854385 O\n0.887215 0.581633 0.854385 O\n0.418367 0.305583 0.854385 O\n0.775467 0.070757 0.084568 O\n0.929243 0.704710 0.084568 O\n0.295290 0.224533 0.084568 O\n0.753586 0.969917 0.831376 O\n0.030083 0.783668 0.831376 O\n0.216332 0.246414 0.831376 O\n0.630346 0.867011 0.071419 O\n0.132989 0.763335 0.071419 O\n0.236665 0.369654 0.071419 O\n0.552347 0.903644 0.834148 O\n0.096356 0.648703 0.834148 O\n0.351297 0.447653 0.834148 O\n0.065578 0.115857 0.371899 O\n0.884143 0.949721 0.371899 O\n0.050279 0.934422 0.371899 O\n0.114424 0.037045 0.610394 O\n0.962955 0.077379 0.610394 O\n0.922621 0.885576 0.610394 O\n0.550593 0.268576 0.546132 O\n0.731424 0.282018 0.546132 O\n0.717982 0.449407 0.546132 O\n0.625343 0.217844 0.308426 O\n0.782156 0.407499 0.308426 O\n0.592501 0.374657 0.308426 O\n0.259339 0.551374 0.619738 O\n0.448626 0.707966 0.619738 O\n0.292034 0.740661 0.619738 O\n0.396341 0.782403 0.380817 O\n0.217597 0.613938 0.380817 O\n0.386062 0.603659 0.380817 O\n0.258579 0.039372 0.344465 O\n0.960628 0.219207 0.344465 O\n0.780793 0.741421 0.344465 O\n0.372588 0.113833 0.572970 O\n0.886167 0.258755 0.572970 O\n0.741245 0.627412 0.572970 O\n0.447364 0.059850 0.350758 O\n0.940150 0.387515 0.350758 O\n0.612485 0.552636 0.350758 O\n0.400353 0.953256 0.588703 O\n0.046744 0.447098 0.588703 O\n0.552902 0.599647 0.588703 O\n0.283981 0.876124 0.352007 O\n0.123876 0.407856 0.352007 O\n0.592144 0.716019 0.352007 O\n0.212362 0.926305 0.584508 O\n0.073695 0.286057 0.584508 O\n0.713943 0.787638 0.584508 O\n0.625541 0.075783 0.582052 O\n0.924217 0.549758 0.582052 O\n0.450242 0.374459 0.582052 O\n0.736727 0.116029 0.336834 O\n0.883971 0.620698 0.336834 O\n0.379302 0.263273 0.336834 O\n0.787241 0.056611 0.572996 O\n0.943389 0.730630 0.572996 O\n0.269370 0.212759 0.572996 O\n0.704902 0.926272 0.342670 O\n0.073728 0.778630 0.342670 O\n0.221370 0.295098 0.342670 O\n0.605397 0.887375 0.581671 O\n0.112625 0.718021 0.581671 O\n0.281979 0.394603 0.581671 O\n0.548239 0.959013 0.353069 O\n0.040987 0.589225 0.353069 O\n0.410775 0.451761 0.353069 O\n0.342353 0.015440 0.962202 Mg\n0.984560 0.326912 0.962202 Mg\n0.673088 0.657647 0.962202 Mg\n0.661546 0.988224 0.961635 Mg\n0.011776 0.673322 0.961635 Mg\n0.326678 0.338454 0.961635 Mg\n0.000000 0.000000 0.002331 Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
"energy_per_atom": -5.44840017174074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
}
]
}