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{
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{
"id": "mp-1223585",
"created_at": "2022-09-04T14:48:19.083028Z",
"structure_string": "K3 Ba3 C60\n1.0\n-5.643730 5.687645 5.707101\n5.643730 -5.687645 5.707101\n5.643730 5.687645 -5.707101\nK Ba C\n3 3 60\ndirect\n0.222810 0.722810 0.500000 K\n0.495434 0.780870 0.285435 K\n0.495434 0.209999 0.714565 K\n0.715646 0.502520 0.213127 Ba\n0.289393 0.502520 0.786873 Ba\n0.776927 0.276927 0.500000 Ba\n0.628808 0.936699 0.692110 C\n0.244589 0.936699 0.307890 C\n0.371717 0.062861 0.308856 C\n0.754006 0.062861 0.691144 C\n0.308538 0.244822 0.936284 C\n0.690599 0.626596 0.935997 C\n0.690599 0.754602 0.064003 C\n0.308538 0.372254 0.063716 C\n0.063611 0.311703 0.374881 C\n0.063611 0.688730 0.751908 C\n0.936822 0.688730 0.625119 C\n0.936822 0.311703 0.248092 C\n0.708437 0.730935 0.565891 C\n0.165044 0.142546 0.434109 C\n0.291308 0.857199 0.022525 C\n0.834673 0.268783 0.977475 C\n0.433185 0.164193 0.141251 C\n0.567163 0.707874 0.731452 C\n0.976421 0.835711 0.268548 C\n0.022942 0.291935 0.858749 C\n0.859238 0.025916 0.293353 C\n0.267374 0.974142 0.833261 C\n0.732563 0.565885 0.706647 C\n0.140881 0.434112 0.166738 C\n0.291308 0.268783 0.434110 C\n0.834673 0.857199 0.565890 C\n0.708437 0.142546 0.977502 C\n0.165044 0.730935 0.022498 C\n0.567163 0.835711 0.859289 C\n0.433185 0.291935 0.268992 C\n0.022942 0.164193 0.731008 C\n0.976421 0.707874 0.140711 C\n0.140881 0.974142 0.706768 C\n0.732563 0.025916 0.166678 C\n0.267374 0.434112 0.293232 C\n0.859238 0.565885 0.833322 C\n0.605076 0.769857 0.627779 C\n0.142079 0.977297 0.372221 C\n0.396086 0.022477 0.165688 C\n0.856789 0.230397 0.834312 C\n0.371562 0.140560 0.975523 C\n0.628753 0.604186 0.769373 C\n0.834813 0.859380 0.230627 C\n0.165036 0.396039 0.024477 C\n0.023978 0.168597 0.398386 C\n0.229407 0.832032 0.855906 C\n0.770211 0.625592 0.601614 C\n0.976126 0.373501 0.144094 C\n0.396086 0.230397 0.373608 C\n0.856789 0.022477 0.626392 C\n0.605076 0.977297 0.835219 C\n0.142079 0.769857 0.164781 C\n0.628753 0.859380 0.024567 C\n0.371562 0.396039 0.231002 C\n0.165036 0.140560 0.768998 C\n0.834813 0.604186 0.975433 C\n0.976126 0.832032 0.602625 C\n0.770211 0.168597 0.144619 C\n0.229407 0.373501 0.397375 C\n0.023978 0.625592 0.855381 C\n",
"nsites": 66,
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"elements": [
"K",
"Ba",
"C"
],
"chemical_system": "Ba-C-K",
"density": 2.8324113436092295,
"density_atomic": 0.09006782503745142,
"volume": 732.781101048641,
"volume_molar": 6.686228692094999,
"formula_full": "K3 Ba3 C60",
"formula_reduced": "KBaC20",
"formula_anonymous": "ABC20",
"energy": -549.61015149,
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"energy_uncorrected": -549.61015149,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.063000Z",
"spacegroup": 44
},
{
"id": "mp-1097388",
"created_at": "2022-09-04T14:48:19.158602Z",
"structure_string": "Y1 Zn1 Pd2\n1.0\n-4.954267 5.934853 8.380748\n4.954267 -5.934853 8.380748\n4.954267 5.934853 -8.380748\nY Zn Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.256463 0.256463 Pd\n0.000000 0.743537 0.743537 Pd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Pd"
],
"chemical_system": "Pd-Y-Zn",
"density": 0.6185377622637263,
"density_atomic": 0.004058147640991073,
"volume": 985.6713835633459,
"volume_molar": 148.3962953730605,
"formula_full": "Y1 Zn1 Pd2",
"formula_reduced": "YZnPd2",
"formula_anonymous": "ABC2",
"energy": -13.57344999,
"energy_per_atom": -3.3933624975,
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"updated_at": "2021-11-28T01:38:55.859000Z",
"spacegroup": 71
},
{
"id": "mp-770668",
"created_at": "2022-09-04T14:48:19.182673Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.323153 7.508699 0.000000\n-4.323153 7.508699 0.000000\n0.000000 3.384480 9.587163\nLi Mn Cr O\n24 11 1 36\ndirect\n0.171275 0.162870 0.250560 Li\n0.333215 0.999708 0.000437 Li\n0.170176 0.161700 0.749636 Li\n0.495940 0.838836 0.749909 Li\n0.500130 0.166643 0.749831 Li\n0.333446 0.999852 0.499963 Li\n0.495238 0.836561 0.248929 Li\n0.499714 0.166425 0.250156 Li\n0.833575 0.500286 0.749844 Li\n0.833357 0.499870 0.250169 Li\n0.838300 0.829824 0.250364 Li\n0.000292 0.666785 0.999563 Li\n0.837130 0.828725 0.749440 Li\n0.163439 0.504762 0.751071 Li\n0.166668 0.833006 0.750096 Li\n0.000148 0.666554 0.500037 Li\n0.161164 0.504060 0.250091 Li\n0.166994 0.833332 0.249904 Li\n0.504642 0.496919 0.251028 Li\n0.667586 0.332414 0.000000 Li\n0.503081 0.495358 0.748972 Li\n0.829801 0.171050 0.750386 Li\n0.666827 0.333173 0.500000 Li\n0.828950 0.170199 0.249614 Li\n0.667036 0.667395 0.001091 Mn\n0.667026 0.999698 0.000088 Mn\n0.666199 0.667103 0.500000 Mn\n0.666939 0.999747 0.499987 Mn\n0.000302 0.332974 0.999912 Mn\n0.999597 0.000403 0.000000 Mn\n0.000253 0.333061 0.500013 Mn\n0.999548 0.000452 0.500000 Mn\n0.332605 0.332964 0.998909 Mn\n0.332897 0.333801 0.500000 Mn\n0.333525 0.666475 0.500000 Mn\n0.337087 0.662913 0.000000 Cr\n0.427192 0.093328 0.114025 O\n0.571496 0.598747 0.887946 O\n0.426901 0.093665 0.614052 O\n0.596379 0.906192 0.887848 O\n0.572937 0.596218 0.388068 O\n0.596316 0.906218 0.387967 O\n0.738020 0.760428 0.112061 O\n0.760110 0.426694 0.114031 O\n0.759839 0.070973 0.112119 O\n0.736928 0.760517 0.612217 O\n0.906672 0.572808 0.885975 O\n0.906086 0.929794 0.887918 O\n0.760215 0.427010 0.614126 O\n0.760329 0.070424 0.612130 O\n0.929027 0.240161 0.887881 O\n0.906335 0.573099 0.385948 O\n0.906082 0.929692 0.387943 O\n0.929576 0.239671 0.387870 O\n0.070206 0.093914 0.112082 O\n0.093808 0.403621 0.112152 O\n0.093592 0.761511 0.114213 O\n0.070308 0.093918 0.612057 O\n0.239572 0.261980 0.887939 O\n0.238489 0.906408 0.885787 O\n0.093782 0.403684 0.612033 O\n0.093526 0.760449 0.613886 O\n0.262685 0.570168 0.886579 O\n0.239483 0.263072 0.387783 O\n0.239551 0.906474 0.386114 O\n0.262967 0.572906 0.387808 O\n0.401253 0.428504 0.112054 O\n0.429832 0.737315 0.113421 O\n0.403782 0.427063 0.611932 O\n0.573306 0.239890 0.885969 O\n0.427094 0.737033 0.612192 O\n0.572990 0.239785 0.385874 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7320135991861063,
"density_atomic": 0.11567701904066129,
"volume": 622.4226782217779,
"volume_molar": 5.205995806205185,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.38429718,
"energy_per_atom": -6.838670794166666,
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"energy_uncorrected": -447.30529718,
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"updated_at": "2021-11-28T01:39:05.566000Z",
"spacegroup": 5
},
{
"id": "mp-1177063",
"created_at": "2022-09-04T14:48:19.189429Z",
"structure_string": "Li9 Cr12 Ni7 O48\n1.0\n5.070854 0.000000 0.000000\n0.003962 10.246640 0.000000\n0.059695 0.055107 17.347133\nLi Cr Ni O\n9 12 7 48\ndirect\n0.094591 0.249596 0.248580 Li\n0.245457 0.421099 0.972005 Li\n0.249380 0.578786 0.474934 Li\n0.249384 0.921320 0.475214 Li\n0.254560 0.251099 0.802640 Li\n0.748126 0.751017 0.193674 Li\n0.753865 0.921718 0.027962 Li\n0.759788 0.250924 0.698142 Li\n0.905175 0.749857 0.748177 Li\n0.226634 0.749180 0.943730 Cr\n0.226767 0.028962 0.654439 Cr\n0.226454 0.470998 0.654151 Cr\n0.279777 0.527557 0.153834 Cr\n0.276926 0.972293 0.156560 Cr\n0.280626 0.250205 0.444595 Cr\n0.720108 0.750015 0.557275 Cr\n0.723197 0.473281 0.844258 Cr\n0.720169 0.028192 0.846061 Cr\n0.771063 0.530020 0.343347 Cr\n0.771335 0.970710 0.344106 Cr\n0.773561 0.248918 0.056136 Cr\n0.256820 0.756041 0.309300 Ni\n0.245098 0.069447 0.975407 Ni\n0.406681 0.749738 0.750632 Ni\n0.591912 0.250062 0.247671 Ni\n0.754116 0.069766 0.526855 Ni\n0.753529 0.430479 0.526597 Ni\n0.754575 0.569487 0.024745 Ni\n0.049956 0.243149 0.001202 O\n0.049896 0.611443 0.365964 O\n0.050625 0.890427 0.368038 O\n0.102016 0.624188 0.208581 O\n0.096162 0.872668 0.212017 O\n0.096290 0.121116 0.465753 O\n0.095972 0.379040 0.465630 O\n0.095757 0.005111 0.078012 O\n0.091922 0.496883 0.077032 O\n0.167037 0.748458 0.848631 O\n0.167659 0.611509 0.701274 O\n0.167747 0.888071 0.701724 O\n0.345941 0.111363 0.203797 O\n0.346689 0.388548 0.201584 O\n0.353120 0.250340 0.350856 O\n0.412941 0.499626 0.576311 O\n0.413541 0.000873 0.576651 O\n0.397533 0.883046 0.965650 O\n0.417868 0.623435 0.965963 O\n0.396913 0.125789 0.709666 O\n0.398946 0.373613 0.708807 O\n0.442893 0.108374 0.874467 O\n0.452765 0.393203 0.870073 O\n0.456793 0.750135 0.500743 O\n0.558987 0.250079 0.502184 O\n0.557601 0.607264 0.125940 O\n0.548090 0.895034 0.130330 O\n0.574413 0.625691 0.292002 O\n0.574904 0.874676 0.293096 O\n0.582201 0.123422 0.033977 O\n0.602710 0.382725 0.034235 O\n0.604665 0.005267 0.424116 O\n0.604808 0.495397 0.423799 O\n0.643907 0.750294 0.651330 O\n0.652660 0.612055 0.795821 O\n0.652190 0.889606 0.798452 O\n0.831303 0.109344 0.295994 O\n0.831090 0.390960 0.295673 O\n0.834254 0.248186 0.151222 O\n0.904394 0.505928 0.922976 O\n0.908708 0.997137 0.922890 O\n0.903617 0.618522 0.536254 O\n0.903557 0.881585 0.536172 O\n0.893099 0.125393 0.790486 O\n0.906228 0.377142 0.790211 O\n0.944866 0.106243 0.627410 O\n0.944673 0.393515 0.627174 O\n0.950418 0.743359 0.998801 O\n",
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"elements": [
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],
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"density": 3.43633267132976,
"density_atomic": 0.08431858297165873,
"volume": 901.3434206495764,
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"formula_full": "Li9 Cr12 Ni7 O48",
"formula_reduced": "Li9Cr12Ni7O48",
"formula_anonymous": "A7B9C12D48",
"energy": -541.90389258,
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{
"id": "mp-976075",
"created_at": "2022-09-04T14:48:19.192784Z",
"structure_string": "Li3 Ca1\n1.0\n-2.297132 2.297132 4.939012\n2.297132 -2.297132 4.939012\n2.297132 2.297132 -4.939012\nLi Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"volume": 104.24901883181695,
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"formula_full": "Li3 Ca1",
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"spacegroup": 139
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{
"id": "mp-25274",
"created_at": "2022-09-04T14:48:19.194320Z",
"structure_string": "Mo3 O8\n1.0\n5.164947 -3.082139 0.000000\n5.164947 3.082139 0.000000\n3.325706 0.000000 5.011580\nMo O\n3 8\ndirect\n0.500000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.195079 0.753932 0.753932 O\n0.246068 0.246068 0.804921 O\n0.753932 0.753932 0.195079 O\n0.804921 0.246068 0.246068 O\n0.246068 0.804921 0.246068 O\n0.753932 0.195079 0.753932 O\n0.242129 0.242129 0.242129 O\n0.757871 0.757871 0.757871 O\n",
"nsites": 11,
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"elements": [
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"O"
],
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"density": 4.327396653968748,
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"volume": 159.55953181524063,
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"formula_full": "Mo3 O8",
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{
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"structure_string": "Dy8 Mn2\n1.0\n0.000000 5.275213 5.275213\n5.275213 0.000000 5.275213\n5.275213 5.275213 0.000000\nDy Mn\n8 2\ndirect\n0.385212 0.385212 0.385212 Dy\n0.385212 0.385212 0.844365 Dy\n0.385212 0.844365 0.385212 Dy\n0.864788 0.864788 0.405635 Dy\n0.864788 0.864788 0.864788 Dy\n0.844365 0.385212 0.385212 Dy\n0.864788 0.405635 0.864788 Dy\n0.405635 0.864788 0.864788 Dy\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n",
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"density": 7.974070060232211,
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"volume": 293.59590633469816,
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"formula_full": "Dy8 Mn2",
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"formula_anonymous": "AB4",
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{
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{
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{
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}