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{
"id": "mp-1517099",
"created_at": "2022-09-04T14:43:52.052328Z",
"structure_string": "Na1 Tb1 Eu1 W1 O6\n1.0\n-0.000000 -4.172540 -4.172540\n4.172540 0.000000 -4.172540\n4.172540 -4.172540 -0.000000\nNa Tb Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n-0.000000 -0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.733372 0.266628 0.266628 O\n0.266628 0.733372 0.733372 O\n0.733372 0.266628 0.733372 O\n0.266628 0.733372 0.266628 O\n0.733372 0.733372 0.266628 O\n0.266628 0.266628 0.733372 O\n",
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{
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"formula_anonymous": "AB2C3",
"energy": -36.13748695,
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{
"id": "mp-1031871",
"created_at": "2022-09-04T14:43:52.423469Z",
"structure_string": "Mg6 Ti1 Mn1 O8\n1.0\n8.729471 0.000000 0.000000\n0.000000 4.312287 0.000000\n0.000000 0.000000 4.312287\nMg Ti Mn O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249134 0.000000 0.500000 Mg\n0.750866 -0.000000 0.500000 Mg\n0.249134 0.500000 0.000000 Mg\n0.750866 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Mn\n0.251340 -0.000000 -0.000000 O\n0.748660 0.000000 0.000000 O\n0.249977 0.500000 0.500000 O\n0.750023 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Mn-O-Ti",
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"volume": 162.33166416898027,
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"formula_full": "Mg6 Ti1 Mn1 O8",
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"formula_anonymous": "ABC6D8",
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"spacegroup": 123
},
{
"id": "mp-1022069",
"created_at": "2022-09-04T14:43:52.436271Z",
"structure_string": "Mg12 Nb2 Cu2\n1.0\n4.816437 0.000000 0.000000\n0.000000 5.973977 0.000000\n0.000000 0.000000 10.948783\nMg Nb Cu\n12 2 2\ndirect\n0.500000 0.250296 0.425102 Mg\n0.500000 0.749704 0.425102 Mg\n0.000000 0.746393 0.083267 Mg\n0.000000 0.253607 0.083267 Mg\n0.000000 0.000000 0.315089 Mg\n0.000000 0.500000 0.327146 Mg\n0.500000 0.750296 0.925102 Mg\n0.500000 0.249704 0.925102 Mg\n0.000000 0.246393 0.583267 Mg\n0.000000 0.753607 0.583267 Mg\n0.000000 0.500000 0.815089 Mg\n0.000000 0.000000 0.827146 Mg\n0.500000 0.500000 0.176801 Nb\n0.500000 0.000000 0.676801 Nb\n0.500000 0.000000 0.164222 Cu\n0.500000 0.500000 0.664222 Cu\n",
"nsites": 16,
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"elements": [
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"density": 3.1866667398107866,
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"volume": 315.03244117998395,
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"formula_full": "Mg12 Nb2 Cu2",
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"updated_at": "2021-11-28T01:36:28.479000Z",
"spacegroup": 38
},
{
"id": "mp-780882",
"created_at": "2022-09-04T14:43:52.091541Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n-0.000186 -0.000173 4.855179\n5.653042 0.000172 -0.000218\n0.000265 8.356707 -0.000355\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.485063 0.000025 0.567282 Li\n0.985004 0.500075 0.432730 Li\n0.122814 0.499987 0.019596 Mn\n0.623350 0.000024 0.980301 Mn\n0.193027 0.999991 0.222925 P\n0.692790 0.499996 0.776989 P\n0.164560 0.138302 0.786231 H\n0.664293 0.361718 0.213810 H\n0.664331 0.638292 0.213805 H\n0.164503 0.861708 0.786239 H\n0.238897 0.999929 0.403754 O\n0.738937 0.499950 0.596195 O\n0.884799 0.000002 0.182901 O\n0.384645 0.499997 0.817303 O\n0.289502 0.999998 0.773601 O\n0.789313 0.500002 0.226374 O\n0.337822 0.220192 0.140900 O\n0.837898 0.280001 0.859109 O\n0.837932 0.720007 0.859073 O\n0.337769 0.779806 0.140881 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.531984599387425,
"density_atomic": 0.08719816864318645,
"volume": 229.36261519252415,
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"formula_full": "Li2 Mn2 P2 H4 O10",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -138.85773042999998,
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"spacegroup": 31
},
{
"id": "mp-778315",
"created_at": "2022-09-04T14:43:52.098591Z",
"structure_string": "Li10 Mn3 Co2 Ni3 O16\n1.0\n5.943178 0.000000 0.000000\n-2.944860 5.172583 0.000000\n-0.176626 -0.258744 9.771042\nLi Mn Co Ni O\n10 3 2 3 16\ndirect\n0.167792 0.797469 0.070264 Li\n0.192521 0.416952 0.057724 Li\n0.357408 0.681004 0.281630 Li\n0.783159 0.182340 0.545959 Li\n0.397057 0.203866 0.553868 Li\n0.693213 0.363552 0.779977 Li\n0.634149 0.811363 0.067601 Li\n0.779003 0.619863 0.546515 Li\n0.032605 0.033130 0.984574 Li\n0.020045 0.016260 0.478386 Li\n0.350105 0.176645 0.283024 Mn\n0.189522 0.359666 0.782549 Mn\n0.189925 0.852144 0.784394 Mn\n0.682952 0.341060 0.033081 Co\n0.349581 0.681716 0.525096 Co\n0.686907 0.854658 0.786877 Ni\n0.842651 0.176760 0.286530 Ni\n0.842129 0.670493 0.288399 Ni\n0.024610 0.009041 0.173028 O\n0.038282 0.027201 0.676543 O\n0.196855 0.337661 0.400974 O\n0.350965 0.187199 0.894172 O\n0.500833 0.015735 0.163691 O\n0.031005 0.526834 0.667149 O\n0.499476 0.479742 0.162082 O\n0.340517 0.681011 0.896672 O\n0.661108 0.336132 0.403529 O\n0.491957 0.512002 0.670614 O\n0.200667 0.870902 0.401304 O\n0.884495 0.207480 0.900481 O\n0.492501 0.995980 0.671148 O\n0.981086 0.490189 0.163605 O\n0.687580 0.847612 0.418932 O\n0.886856 0.708162 0.900924 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 4.334982212306832,
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"volume": 300.37728387323324,
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"formula_full": "Li10 Mn3 Co2 Ni3 O16",
"formula_reduced": "Li10Mn3Co2Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -218.46825039,
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"updated_at": "2021-11-28T01:36:24.887000Z",
"spacegroup": 1
},
{
"id": "mp-1029141",
"created_at": "2022-09-04T14:43:52.116397Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.653660 -2.864223 0.000000\n1.653660 2.864223 0.000000\n0.000000 0.000000 39.123516\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.708409 Te\n0.000000 0.000000 0.609972 Te\n0.333333 0.666667 0.281753 Mo\n0.000000 0.000000 0.093952 W\n0.000000 0.000000 0.468011 W\n0.333333 0.666667 0.659214 W\n0.333333 0.666667 0.424930 Se\n0.333333 0.666667 0.511146 Se\n0.000000 0.000000 0.320828 S\n0.333333 0.666667 0.054748 S\n0.333333 0.666667 0.133098 S\n0.000000 0.000000 0.242688 S\n",
"nsites": 12,
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],
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"density": 5.3266183875192405,
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"formula_full": "Te2 Mo1 W3 Se2 S4",
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"energy": -88.81418835000001,
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{
"id": "mp-676422",
"created_at": "2022-09-04T14:43:52.121415Z",
"structure_string": "Ta2 O5\n1.0\n1.570792 9.380555 0.000000\n-1.570792 9.380555 0.000000\n0.000000 1.178386 5.871806\nTa O\n2 5\ndirect\n0.371508 0.371508 0.930514 Ta\n0.814995 0.814995 0.502384 Ta\n0.862605 0.862605 0.178005 O\n0.381030 0.381030 0.566335 O\n0.253963 0.253963 0.479082 O\n0.808944 0.808944 0.845219 O\n0.465292 0.465292 0.873461 O\n",
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"formula_full": "Ta2 O5",
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{
"id": "mp-758524",
"created_at": "2022-09-04T14:43:52.141355Z",
"structure_string": "Li4 Ni2 O4 F2\n1.0\n-1.449984 2.511446 0.000000\n-1.449984 -2.511446 0.000000\n0.000000 0.000000 14.307785\nLi Ni O F\n4 2 4 2\ndirect\n0.333333 0.666667 0.666652 Li\n0.333333 0.666667 0.166664 Li\n0.666667 0.333333 0.330582 Li\n0.000000 0.000000 0.002782 Li\n0.666667 0.333333 0.833708 Ni\n0.000000 0.000000 0.499630 Ni\n0.333333 0.666667 0.909021 O\n0.666667 0.333333 0.576211 O\n0.333333 0.666667 0.424284 O\n0.000000 0.000000 0.757138 O\n0.666667 0.333333 0.084387 F\n0.000000 0.000000 0.248944 F\n",
"nsites": 12,
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{
"id": "mp-1073592",
"created_at": "2022-09-04T14:43:52.142562Z",
"structure_string": "Mg4 Si8\n1.0\n3.874272 0.000000 0.000000\n1.903660 5.073274 0.000000\n1.783397 2.028023 11.268823\nMg Si\n4 8\ndirect\n0.149467 0.706179 0.109252 Mg\n0.395508 0.431650 0.865517 Mg\n0.594274 0.261577 0.629547 Mg\n0.204741 0.266523 0.381966 Mg\n0.700629 0.780430 0.906567 Si\n0.410725 0.133851 0.157661 Si\n0.938505 0.859048 0.321506 Si\n0.299333 0.873126 0.600490 Si\n0.880767 0.307542 0.033741 Si\n0.084463 0.060038 0.859791 Si\n0.855256 0.660305 0.703673 Si\n0.486004 0.659821 0.430070 Si\n",
"nsites": 12,
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"elements": [
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"density": 2.4133398650239197,
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"volume": 221.49145897008103,
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"formula_full": "Mg4 Si8",
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{
"id": "mp-1197692",
"created_at": "2022-09-04T14:45:19.570017Z",
"structure_string": "Tb24 Ga16\n1.0\n-5.836755 5.836755 7.506022\n5.836755 -5.836755 7.506022\n5.836755 5.836755 -7.506022\nTb Ga\n24 16\ndirect\n0.147228 0.647228 0.500000 Tb\n0.647228 0.147228 0.500000 Tb\n0.852772 0.352772 0.500000 Tb\n0.352772 0.852772 0.500000 Tb\n0.668342 0.168342 0.836685 Tb\n0.331658 0.831658 0.163315 Tb\n0.168342 0.331658 0.500000 Tb\n0.831658 0.668342 0.500000 Tb\n0.066861 0.931347 0.270393 Tb\n0.660954 0.796468 0.729607 Tb\n0.566861 0.296468 0.135514 Tb\n0.160954 0.431347 0.864486 Tb\n0.796468 0.066861 0.135514 Tb\n0.931347 0.660954 0.864486 Tb\n0.431347 0.566861 0.270393 Tb\n0.296468 0.160954 0.729607 Tb\n0.933139 0.068653 0.729607 Tb\n0.339046 0.203532 0.270393 Tb\n0.433139 0.703532 0.864486 Tb\n0.839046 0.568653 0.135514 Tb\n0.203532 0.933139 0.864486 Tb\n0.068653 0.339046 0.135514 Tb\n0.568653 0.433139 0.729607 Tb\n0.703532 0.839046 0.270393 Tb\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.116373 0.616373 0.732747 Ga\n0.883627 0.383627 0.267253 Ga\n0.616373 0.883627 0.500000 Ga\n0.383627 0.116373 0.500000 Ga\n0.878842 0.378842 0.855930 Ga\n0.522912 0.022912 0.144070 Ga\n0.378842 0.522912 0.500000 Ga\n0.022912 0.878842 0.500000 Ga\n0.121158 0.621158 0.144070 Ga\n0.477088 0.977088 0.855930 Ga\n0.621158 0.477088 0.500000 Ga\n0.977088 0.121158 0.500000 Ga\n",
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"formula_full": "Tb24 Ga16",
"formula_reduced": "Tb3Ga2",
"formula_anonymous": "A2B3",
"energy": -180.96585237,
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"band_gap": 0.0167999999999999,
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"updated_at": "2021-11-28T01:37:02.290000Z",
"spacegroup": 140
},
{
"id": "mp-685430",
"created_at": "2022-09-04T14:45:19.572196Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n10.705340 0.034802 10.687657\n4.755421 7.568106 4.737890\n-1.212488 0.009070 11.902945\nNd Mo O\n4 31 56\ndirect\n0.260651 0.990672 0.491988 Nd\n0.504622 0.499924 0.003548 Nd\n0.750324 0.999314 0.499524 Nd\n0.986442 0.503784 0.005672 Nd\n0.016842 0.006108 0.124412 Mo\n0.004515 0.140815 0.379592 Mo\n0.278104 0.236075 0.121017 Mo\n0.132306 0.643721 0.120962 Mo\n0.027044 0.191281 0.876800 Mo\n0.521504 0.004049 0.119857 Mo\n0.027801 0.588632 0.621990 Mo\n0.271743 0.377742 0.381033 Mo\n0.149532 0.732867 0.380349 Mo\n0.267103 0.336903 0.625524 Mo\n0.507256 0.139759 0.377864 Mo\n0.149960 0.698562 0.621272 Mo\n0.400994 0.500580 0.369956 Mo\n0.403105 0.882066 0.119851 Mo\n0.399240 0.088367 0.879383 Mo\n0.381247 0.470168 0.622573 Mo\n0.776423 0.249740 0.118521 Mo\n0.142210 0.834503 0.875524 Mo\n0.519931 0.200682 0.879444 Mo\n0.529660 0.587797 0.619841 Mo\n0.256398 0.969769 0.877341 Mo\n0.773029 0.378050 0.381204 Mo\n0.652245 0.729443 0.375127 Mo\n0.768047 0.333883 0.627110 Mo\n0.650912 0.700758 0.619377 Mo\n0.892721 0.505895 0.375897 Mo\n0.898212 0.884777 0.120654 Mo\n0.897948 0.089668 0.879821 Mo\n0.882760 0.471978 0.622279 Mo\n0.642315 0.839053 0.879026 Mo\n0.748686 0.971376 0.881836 Mo\n0.067393 0.189924 0.012402 O\n0.211196 0.289445 0.999601 O\n0.204290 0.085283 0.252597 O\n0.082011 0.472434 0.239016 O\n0.323269 0.414798 0.011264 O\n0.074814 0.427851 0.511037 O\n0.320494 0.197188 0.271396 O\n0.225763 0.775504 0.000056 O\n0.217421 0.989278 0.731287 O\n0.212307 0.584056 0.243512 O\n0.073168 0.388104 0.768413 O\n0.070886 0.971746 0.261584 O\n0.316395 0.163834 0.514298 O\n0.563983 0.195855 0.012736 O\n0.461340 0.342655 0.234978 O\n0.086907 0.911809 0.489304 O\n0.321035 0.125642 0.760821 O\n0.342640 0.695880 0.230880 O\n0.192753 0.498637 0.767319 O\n0.711181 0.290272 0.999806 O\n0.475844 0.269652 0.504364 O\n0.090203 0.888660 0.732632 O\n0.075486 0.667028 0.987720 O\n0.705498 0.082904 0.259164 O\n0.330018 0.689480 0.487416 O\n0.581234 0.444171 0.250205 O\n0.461085 0.249703 0.742192 O\n0.445042 0.850483 0.254156 O\n0.332360 0.624756 0.739212 O\n0.836872 0.399760 0.008738 O\n0.574901 0.427349 0.511947 O\n0.823160 0.196832 0.270342 O\n0.463898 0.786382 0.497722 O\n0.712152 0.778104 0.007809 O\n0.707909 0.000541 0.733287 O\n0.727573 0.579267 0.240161 O\n0.571965 0.390472 0.768525 O\n0.571832 0.970223 0.261391 O\n0.816542 0.160890 0.515333 O\n0.455519 0.748700 0.756923 O\n0.962525 0.344741 0.236237 O\n0.588055 0.911899 0.488027 O\n0.332192 0.931691 0.992265 O\n0.822138 0.132209 0.759339 O\n0.843069 0.699570 0.232635 O\n0.694919 0.500897 0.765809 O\n0.977243 0.274524 0.498776 O\n0.589763 0.888876 0.731851 O\n0.570363 0.680909 0.994090 O\n0.829801 0.691973 0.486936 O\n0.962136 0.249233 0.743375 O\n0.946386 0.847394 0.264279 O\n0.831800 0.625375 0.740247 O\n0.961260 0.788048 0.501034 O\n0.953121 0.746726 0.760486 O\n0.833464 0.930153 0.990614 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.9647735796988535,
"density_atomic": 0.08582719159005485,
"volume": 1060.2700416279793,
"volume_molar": 7.016588389334891,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -792.2317089999999,
"energy_per_atom": -8.705842956043956,
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"energy_uncorrected": -654.497709,
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"total_magnetization": 12.0000998,
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"updated_at": "2021-11-28T01:37:00.472000Z",
"spacegroup": 1
}
]
}