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{
"id": "mp-18999",
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"structure_string": "Na1 Mn7 O12\n1.0\n-3.723104 3.723104 3.723104\n3.723104 -3.723104 3.723104\n3.723104 3.723104 -3.723104\nNa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.814819 0.129133 0.314314 O\n0.814819 0.500505 0.685686 O\n0.870867 0.685686 0.185181 O\n0.499495 0.314314 0.185181 O\n0.314314 0.814819 0.129133 O\n0.185181 0.870867 0.685686 O\n0.685686 0.814819 0.500505 O\n0.185181 0.499495 0.314314 O\n0.129133 0.314314 0.814819 O\n0.314314 0.185181 0.499495 O\n0.685686 0.185181 0.870867 O\n0.500505 0.685686 0.814819 O\n",
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{
"id": "mp-767516",
"created_at": "2022-09-04T14:47:24.327397Z",
"structure_string": "Li36 Sb12 S4\n1.0\n9.449824 0.000000 0.000000\n0.000000 7.765831 0.000000\n0.000000 4.387982 13.920926\nLi Sb S\n36 12 4\ndirect\n0.185686 0.955597 0.880678 Li\n0.751804 0.902219 0.951479 Li\n0.442763 0.728746 0.959641 Li\n0.314314 0.955597 0.380678 Li\n0.441131 0.867402 0.759233 Li\n0.748196 0.902219 0.451479 Li\n0.057237 0.728746 0.459641 Li\n0.211083 0.695698 0.668368 Li\n0.985915 0.701317 0.814453 Li\n0.058869 0.867402 0.259233 Li\n0.690797 0.644685 0.660572 Li\n0.288917 0.695698 0.168368 Li\n0.838853 0.458124 0.001226 Li\n0.514085 0.701317 0.314453 Li\n0.447446 0.487635 0.848907 Li\n0.947446 0.512365 0.651093 Li\n0.338853 0.541876 0.498774 Li\n0.809203 0.644685 0.160572 Li\n0.190797 0.355315 0.839428 Li\n0.661147 0.458124 0.501226 Li\n0.052554 0.487635 0.348907 Li\n0.552554 0.512365 0.151093 Li\n0.485915 0.298683 0.685547 Li\n0.161147 0.541876 0.998774 Li\n0.711083 0.304302 0.831632 Li\n0.309203 0.355315 0.339428 Li\n0.941131 0.132598 0.740767 Li\n0.014085 0.298683 0.185547 Li\n0.788917 0.304302 0.331632 Li\n0.942763 0.271254 0.540359 Li\n0.251804 0.097781 0.548521 Li\n0.558869 0.132598 0.240767 Li\n0.685686 0.044403 0.619322 Li\n0.557237 0.271254 0.040359 Li\n0.248196 0.097781 0.048521 Li\n0.814314 0.044403 0.119322 Li\n0.459711 0.819455 0.564447 Sb\n0.946562 0.889654 0.603093 Sb\n0.696534 0.666537 0.845603 Sb\n0.040289 0.819455 0.064447 Sb\n0.553438 0.889654 0.103093 Sb\n0.803466 0.666537 0.345603 Sb\n0.196534 0.333463 0.654397 Sb\n0.446562 0.110346 0.896907 Sb\n0.959711 0.180545 0.935553 Sb\n0.303466 0.333463 0.154397 Sb\n0.053438 0.110346 0.396907 Sb\n0.540289 0.180545 0.435553 Sb\n0.241766 0.673341 0.839999 S\n0.258234 0.673341 0.339999 S\n0.741766 0.326659 0.660001 S\n0.758234 0.326659 0.160001 S\n",
"nsites": 52,
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"elements": [
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"volume": 1021.5974025910041,
"volume_molar": 11.831160304718107,
"formula_full": "Li36 Sb12 S4",
"formula_reduced": "Li9Sb3S",
"formula_anonymous": "AB3C9",
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"updated_at": "2021-11-28T01:38:04.561000Z",
"spacegroup": 14
},
{
"id": "mp-1216908",
"created_at": "2022-09-04T14:47:24.328521Z",
"structure_string": "Tm6 Sc6 Si6\n1.0\n0.000486 0.000390 -6.084044\n-4.002982 -7.532340 0.000736\n-4.520311 7.831083 0.000020\nTm Sc Si\n6 6 6\ndirect\n0.750114 0.268357 0.973812 Tm\n0.749928 0.731622 0.705153 Tm\n0.749989 0.000259 0.308588 Tm\n0.249910 0.747232 0.000416 Tm\n0.250066 0.252975 0.253267 Tm\n0.250010 0.999955 0.754806 Tm\n0.498088 0.311972 0.657815 Sc\n0.498013 0.687850 0.346115 Sc\n0.001948 0.687862 0.346061 Sc\n0.001959 0.312003 0.657856 Sc\n0.749839 0.638371 0.994884 Sc\n0.750090 0.361645 0.356350 Sc\n0.556267 0.999965 0.024361 Si\n0.943714 0.999980 0.024373 Si\n0.750016 0.000026 0.617243 Si\n0.250133 0.406651 0.987812 Si\n0.249921 0.593472 0.581020 Si\n0.249995 0.999803 0.410065 Si\n",
"nsites": 18,
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"elements": [
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"Sc",
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],
"chemical_system": "Sc-Si-Tm",
"density": 6.059364573480067,
"density_atomic": 0.04524052392798224,
"volume": 397.8733762821569,
"volume_molar": 13.311385981264412,
"formula_full": "Tm6 Sc6 Si6",
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"formula_anonymous": "ABC",
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"spacegroup": 38
},
{
"id": "mp-1019737",
"created_at": "2022-09-04T14:47:24.350980Z",
"structure_string": "K4 Eu4 P16 O48\n1.0\n9.172232 0.000000 0.000000\n0.000000 10.666066 0.000000\n0.000000 7.547078 10.573005\nK Eu P O\n4 4 16 48\ndirect\n0.069308 0.256401 0.458451 K\n0.430692 0.256401 0.958451 K\n0.930692 0.743599 0.541549 K\n0.569308 0.743599 0.041549 K\n0.273559 0.685229 0.313732 Eu\n0.226441 0.685229 0.813732 Eu\n0.726441 0.314771 0.686268 Eu\n0.773559 0.314771 0.186268 Eu\n0.404777 0.384699 0.259990 P\n0.095223 0.384699 0.759990 P\n0.595223 0.615301 0.740010 P\n0.904777 0.615301 0.240010 P\n0.328877 0.316855 0.643627 P\n0.171123 0.316855 0.143627 P\n0.671123 0.683145 0.356373 P\n0.828877 0.683145 0.856373 P\n0.526120 0.978241 0.268929 P\n0.973880 0.978241 0.768929 P\n0.473880 0.021759 0.731071 P\n0.026120 0.021759 0.231071 P\n0.398255 0.801829 0.518903 P\n0.101745 0.801829 0.018903 P\n0.601745 0.198171 0.481097 P\n0.898255 0.198171 0.981097 P\n0.458412 0.959612 0.393189 O\n0.041588 0.959612 0.893189 O\n0.541588 0.040388 0.606811 O\n0.958412 0.040388 0.106811 O\n0.414882 0.938217 0.207147 O\n0.085118 0.938217 0.707147 O\n0.585118 0.061783 0.792853 O\n0.914882 0.061783 0.292853 O\n0.291963 0.274071 0.251187 O\n0.208037 0.274071 0.751187 O\n0.708037 0.725929 0.748813 O\n0.791963 0.725929 0.248813 O\n0.034255 0.576481 0.324535 O\n0.465745 0.576481 0.824535 O\n0.965745 0.423519 0.675465 O\n0.534255 0.423519 0.175465 O\n0.262757 0.420568 0.514770 O\n0.237243 0.420568 0.014770 O\n0.737243 0.579432 0.485230 O\n0.762757 0.579432 0.985230 O\n0.592232 0.136076 0.188584 O\n0.907768 0.136076 0.688584 O\n0.407768 0.863924 0.811416 O\n0.092232 0.863924 0.311416 O\n0.321692 0.515000 0.245432 O\n0.178308 0.515000 0.745432 O\n0.678308 0.485000 0.754568 O\n0.821692 0.485000 0.254568 O\n0.204546 0.837043 0.089045 O\n0.295454 0.837043 0.589045 O\n0.795454 0.162957 0.910955 O\n0.704546 0.162957 0.410955 O\n0.344366 0.698667 0.483494 O\n0.155634 0.698667 0.983494 O\n0.655634 0.301333 0.516506 O\n0.844366 0.301333 0.016506 O\n0.533229 0.641890 0.320041 O\n0.966771 0.641890 0.820041 O\n0.466771 0.358110 0.679959 O\n0.033229 0.358110 0.179959 O\n0.656558 0.851552 0.329400 O\n0.843442 0.851552 0.829400 O\n0.343442 0.148448 0.670600 O\n0.156558 0.148448 0.170600 O\n0.448275 0.262761 0.406313 O\n0.051725 0.262761 0.906313 O\n0.551725 0.737239 0.593687 O\n0.948275 0.737239 0.093687 O\n",
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"density": 3.2553418958739804,
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"volume": 1034.374333018125,
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"formula_full": "K4 Eu4 P16 O48",
"formula_reduced": "KEu(PO3)4",
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"energy": -571.55702968,
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{
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"created_at": "2022-09-04T14:47:24.355649Z",
"structure_string": "Ce1 Zn5\n1.0\n2.689469 -4.658297 0.000000\n2.689469 4.658297 0.000000\n0.000000 0.000000 4.279760\nCe Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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"formula_full": "Ce1 Zn5",
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{
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"created_at": "2022-09-04T14:47:24.357767Z",
"structure_string": "U4 Si10 Os6\n1.0\n5.880944 5.592904 0.000000\n-5.880944 5.592904 0.000000\n0.000000 2.812892 5.032469\nU Si Os\n4 10 6\ndirect\n0.868531 0.595207 0.760942 U\n0.404793 0.131469 0.739058 U\n0.131469 0.404793 0.239058 U\n0.595207 0.868531 0.260942 U\n0.063242 0.262746 0.836264 Si\n0.737254 0.936758 0.663736 Si\n0.936758 0.737254 0.163736 Si\n0.262746 0.063242 0.336264 Si\n0.204462 0.795538 0.750000 Si\n0.795538 0.204462 0.250000 Si\n0.515962 0.484038 0.750000 Si\n0.484038 0.515962 0.250000 Si\n0.776352 0.223648 0.750000 Si\n0.223648 0.776352 0.250000 Si\n0.253399 0.543442 0.637148 Os\n0.456558 0.746601 0.862852 Os\n0.746601 0.456558 0.362852 Os\n0.543442 0.253399 0.137148 Os\n0.999591 0.000409 0.750000 Os\n0.000409 0.999591 0.250000 Os\n",
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"formula_full": "U4 Si10 Os6",
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{
"id": "mp-865954",
"created_at": "2022-09-04T14:47:24.360297Z",
"structure_string": "Li1 Ho2 Rh1\n1.0\n0.000000 3.479688 3.479688\n3.479688 0.000000 3.479688\n3.479688 3.479688 0.000000\nLi Ho Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Li1 Ho2 Rh1",
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{
"id": "mp-1208909",
"created_at": "2022-09-04T14:47:24.361212Z",
"structure_string": "Sr4 La6 Ti4 O20\n1.0\n-0.000786 -5.600287 0.002330\n-6.862754 -0.001170 0.535986\n-0.031641 0.005095 -12.382340\nSr La Ti O\n4 6 4 20\ndirect\n0.749972 0.685233 0.546099 Sr\n0.250058 0.314789 0.454161 Sr\n0.749957 0.185225 0.652352 Sr\n0.250036 0.814877 0.347838 Sr\n0.749913 0.412237 0.941807 La\n0.250034 0.587611 0.058040 La\n0.750116 0.442533 0.255584 La\n0.249924 0.557550 0.744364 La\n0.749823 0.967012 0.102165 La\n0.250019 0.032681 0.897082 La\n0.749973 0.048921 0.392715 Ti\n0.250046 0.951108 0.607294 Ti\n0.750063 0.809793 0.816789 Ti\n0.249916 0.190443 0.183073 Ti\n0.749901 0.344346 0.450609 O\n0.250127 0.655517 0.549297 O\n0.749969 0.524427 0.741133 O\n0.250017 0.475116 0.258881 O\n0.749943 0.761830 0.346658 O\n0.250066 0.238435 0.653311 O\n0.750260 0.637670 0.109210 O\n0.249799 0.362245 0.890802 O\n0.750240 0.077366 0.891674 O\n0.249837 0.922985 0.108635 O\n0.005795 0.888930 0.717628 O\n0.994322 0.111090 0.282335 O\n0.505491 0.111075 0.282299 O\n0.494405 0.888985 0.717669 O\n0.999772 0.727398 0.916714 O\n0.000233 0.272533 0.083501 O\n0.499895 0.272586 0.083437 O\n0.500067 0.727441 0.916797 O\n0.999978 0.000011 0.500025 O\n0.500035 0.000001 0.500023 O\n",
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"formula_full": "Sr4 La6 Ti4 O20",
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{
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},
{
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"structure_string": "Nd12 Cd72\n1.0\n-7.881117 7.940907 8.080511\n7.881117 -7.940907 8.080511\n7.881117 7.940907 -8.080511\nNd Cd\n12 72\ndirect\n0.803976 0.506465 0.702488 Nd\n0.196024 0.493535 0.297512 Nd\n0.196024 0.898512 0.702488 Nd\n0.803976 0.101488 0.297512 Nd\n0.109943 0.301402 0.808541 Nd\n0.890057 0.698598 0.191459 Nd\n0.492861 0.301402 0.191459 Nd\n0.507139 0.698598 0.808541 Nd\n0.297773 0.188855 0.486629 Nd\n0.702227 0.811145 0.513371 Nd\n0.297773 0.811145 0.108918 Nd\n0.702227 0.188855 0.891082 Nd\n0.998227 0.677117 0.000026 Cd\n0.322910 0.322883 0.321111 Cd\n0.001773 0.001799 0.678889 Cd\n0.677090 0.998201 0.999974 Cd\n0.001773 0.322883 0.999974 Cd\n0.677090 0.677117 0.678889 Cd\n0.998227 0.998201 0.321111 Cd\n0.322910 0.001799 0.000026 Cd\n0.772766 0.452964 0.914907 Cd\n0.461943 0.547036 0.319802 Cd\n0.227234 0.142141 0.680198 Cd\n0.538057 0.857859 0.085093 Cd\n0.860082 0.089475 0.548178 Cd\n0.139918 0.688096 0.229393 Cd\n0.541297 0.311904 0.451822 Cd\n0.458703 0.910525 0.770607 Cd\n0.315804 0.455803 0.540345 Cd\n0.915458 0.775459 0.459655 Cd\n0.084542 0.544197 0.860001 Cd\n0.684196 0.224541 0.139999 Cd\n0.227234 0.547036 0.085093 Cd\n0.538057 0.452964 0.680198 Cd\n0.772766 0.857859 0.319802 Cd\n0.461943 0.142141 0.914907 Cd\n0.139918 0.910525 0.451822 Cd\n0.860082 0.311904 0.770607 Cd\n0.458703 0.688096 0.548178 Cd\n0.541297 0.089475 0.229393 Cd\n0.684196 0.544197 0.459655 Cd\n0.084542 0.224541 0.540345 Cd\n0.915458 0.455803 0.139999 Cd\n0.315804 0.775459 0.860001 Cd\n0.743938 0.648207 0.904269 Cd\n0.256062 0.351793 0.095731 Cd\n0.256062 0.160331 0.904269 Cd\n0.743938 0.839669 0.095731 Cd\n0.855033 0.090176 0.764857 Cd\n0.144967 0.909824 0.235143 Cd\n0.325319 0.090176 0.235143 Cd\n0.674681 0.909824 0.764857 Cd\n0.094716 0.241871 0.336587 Cd\n0.905284 0.758129 0.663413 Cd\n0.094716 0.758129 0.852845 Cd\n0.905284 0.241871 0.147155 Cd\n0.596774 0.243776 0.647003 Cd\n0.403226 0.756224 0.352997 Cd\n0.403226 0.050229 0.647003 Cd\n0.596774 0.949771 0.352997 Cd\n0.947772 0.352350 0.595423 Cd\n0.052228 0.647650 0.404577 Cd\n0.756927 0.352350 0.404577 Cd\n0.243073 0.647650 0.595423 Cd\n0.349467 0.403630 0.753097 Cd\n0.650533 0.596370 0.246903 Cd\n0.349467 0.596370 0.945837 Cd\n0.650533 0.403630 0.054163 Cd\n0.592001 0.592001 0.000000 Cd\n0.407999 0.407999 0.000000 Cd\n0.596136 0.000000 0.596136 Cd\n0.403864 0.000000 0.403864 Cd\n0.000000 0.404651 0.404651 Cd\n0.000000 0.595349 0.595349 Cd\n0.500000 0.302781 0.802781 Cd\n0.500000 0.697219 0.197219 Cd\n0.698449 0.198449 0.500000 Cd\n0.301551 0.801551 0.500000 Cd\n0.192780 0.500000 0.692780 Cd\n0.807220 0.500000 0.307220 Cd\n0.915372 0.821240 0.905867 Cd\n0.084628 0.178760 0.094133 Cd\n0.084628 0.990495 0.905867 Cd\n0.915372 0.009505 0.094133 Cd\n",
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{
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{
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"structure_string": "Li8 Ti12 Nb4 O32\n1.0\n8.558517 0.000000 0.000000\n0.000000 8.558517 0.000000\n0.000000 0.000000 8.558517\nLi Ti Nb O\n8 12 4 32\ndirect\n0.497048 0.497048 0.497048 Li\n0.752952 0.752952 0.752952 Li\n0.747048 0.247048 0.252952 Li\n0.002952 0.502952 0.997048 Li\n0.997048 0.002952 0.502952 Li\n0.252952 0.747048 0.247048 Li\n0.247048 0.252952 0.747048 Li\n0.502952 0.997048 0.002952 Li\n0.623467 0.626533 0.125000 Ti\n0.625000 0.876533 0.373467 Ti\n0.626533 0.125000 0.623467 Ti\n0.873467 0.875000 0.123467 Ti\n0.875000 0.123467 0.873467 Ti\n0.876533 0.373467 0.625000 Ti\n0.123467 0.873467 0.875000 Ti\n0.125000 0.623467 0.626533 Ti\n0.126533 0.375000 0.376533 Ti\n0.373467 0.625000 0.876533 Ti\n0.375000 0.376533 0.126533 Ti\n0.376533 0.126533 0.375000 Ti\n0.625000 0.375000 0.875000 Nb\n0.875000 0.625000 0.375000 Nb\n0.125000 0.125000 0.125000 Nb\n0.375000 0.875000 0.625000 Nb\n0.609331 0.619387 0.887957 O\n0.612043 0.390669 0.119387 O\n0.611959 0.111959 0.388041 O\n0.630613 0.640669 0.362043 O\n0.619387 0.887957 0.609331 O\n0.638041 0.861959 0.138041 O\n0.637957 0.130613 0.859331 O\n0.640669 0.362043 0.630613 O\n0.859331 0.637957 0.130613 O\n0.862043 0.869387 0.359331 O\n0.861959 0.138041 0.638041 O\n0.880613 0.112043 0.109331 O\n0.869387 0.359331 0.862043 O\n0.888041 0.888041 0.888041 O\n0.887957 0.609331 0.619387 O\n0.890669 0.380613 0.387957 O\n0.109331 0.880613 0.112043 O\n0.112043 0.109331 0.880613 O\n0.111959 0.388041 0.611959 O\n0.130613 0.859331 0.637957 O\n0.119387 0.612043 0.390669 O\n0.138041 0.638041 0.861959 O\n0.137957 0.369387 0.140669 O\n0.140669 0.137957 0.369387 O\n0.359331 0.862043 0.869387 O\n0.362043 0.630613 0.640669 O\n0.361959 0.361959 0.361959 O\n0.380613 0.387957 0.890669 O\n0.369387 0.140669 0.137957 O\n0.388041 0.611959 0.111959 O\n0.387957 0.890669 0.380613 O\n0.390669 0.119387 0.612043 O\n",
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]
}