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{
"id": "mp-1209400",
"created_at": "2022-09-04T14:45:09.575225Z",
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{
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"structure_string": "Ca2 Ti2 P2 O10\n1.0\n4.444833 3.368100 0.000000\n-4.444833 3.368100 0.000000\n0.000000 2.743738 6.519990\nCa Ti P O\n2 2 2 10\ndirect\n0.826159 0.173841 0.750000 Ca\n0.173841 0.826159 0.250000 Ca\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.171820 0.828180 0.750000 P\n0.828180 0.171820 0.250000 P\n0.378204 0.832821 0.870273 O\n0.167179 0.621796 0.629727 O\n0.621796 0.167179 0.129727 O\n0.832821 0.378204 0.370273 O\n0.761608 0.906324 0.409021 O\n0.093676 0.238392 0.090979 O\n0.238392 0.093676 0.590979 O\n0.906324 0.761608 0.909021 O\n0.420207 0.579793 0.250000 O\n0.579793 0.420207 0.750000 O\n",
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"formula_full": "Ca2 Ti2 P2 O10",
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},
{
"id": "mp-1223538",
"created_at": "2022-09-04T14:45:09.580158Z",
"structure_string": "K4 Ba4 N12\n1.0\n0.000000 5.977906 12.727114\n4.004341 0.000000 12.727114\n4.004341 5.977906 0.000000\nK Ba N\n4 4 12\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.090836 0.090836 0.409164 K\n0.409164 0.409164 0.090836 K\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.829544 0.829544 0.170456 Ba\n0.170456 0.170456 0.829544 Ba\n0.235964 0.764036 0.235964 N\n0.764036 0.235964 0.764036 N\n0.518086 0.981914 0.518086 N\n0.981914 0.518086 0.981914 N\n0.048159 0.596163 0.396642 N\n0.596163 0.048159 0.959036 N\n0.396642 0.959036 0.048159 N\n0.959036 0.396642 0.596163 N\n0.687715 0.147447 0.263719 N\n0.147447 0.687715 0.901119 N\n0.263719 0.901119 0.687715 N\n0.901119 0.263719 0.147447 N\n",
"nsites": 20,
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"elements": [
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"density": 2.3812880207183853,
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"volume": 609.312468652378,
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"formula_full": "K4 Ba4 N12",
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},
{
"id": "mp-1176068",
"created_at": "2022-09-04T14:45:09.585028Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.947337 0.000000 0.000000\n-0.462860 10.176567 0.000000\n-0.245084 -3.301536 9.689128\nLi Mn Co O\n9 2 5 16\ndirect\n0.007779 0.245801 0.252645 Li\n0.513012 0.490543 0.743566 Li\n0.997617 0.750778 0.251709 Li\n0.495043 0.502643 0.251542 Li\n0.996151 0.753766 0.753763 Li\n0.489703 0.999209 0.254460 Li\n0.501084 0.999810 0.745589 Li\n0.002095 0.251429 0.739841 Li\n0.486521 0.254501 0.509389 Li\n0.999257 0.000512 0.001005 Mn\n0.006684 0.495121 0.500881 Mn\n0.000444 0.499766 0.999264 Co\n0.509967 0.750843 0.496935 Co\n0.501855 0.748204 0.996889 Co\n0.994778 0.007863 0.498118 Co\n0.498589 0.251459 0.003018 Co\n0.461273 0.123056 0.122799 O\n0.995741 0.389731 0.616907 O\n0.490357 0.618310 0.114616 O\n0.985302 0.368767 0.115859 O\n0.529261 0.618937 0.604500 O\n0.988654 0.869581 0.112304 O\n0.972098 0.875525 0.606020 O\n0.464421 0.112566 0.615952 O\n0.483865 0.391350 0.390689 O\n0.011669 0.632766 0.885541 O\n0.518150 0.875461 0.388345 O\n0.040846 0.627113 0.388253 O\n0.536630 0.877227 0.878530 O\n0.000412 0.105853 0.386765 O\n0.010319 0.130133 0.888901 O\n0.510423 0.381377 0.885404 O\n",
"nsites": 32,
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"density": 4.13116450479022,
"density_atomic": 0.11011188381106746,
"volume": 290.6135004910673,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
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{
"id": "mp-1183956",
"created_at": "2022-09-04T14:45:09.594220Z",
"structure_string": "Cs2 La2\n1.0\n1.938839 -3.358168 0.000000\n1.938839 3.358168 0.000000\n0.000000 0.000000 15.160587\nCs La\n2 2\ndirect\n0.666667 0.333333 0.569559 Cs\n0.333333 0.666667 0.069559 Cs\n0.666667 0.333333 0.805441 La\n0.333333 0.666667 0.305441 La\n",
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"formula_full": "Cs2 La2",
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{
"id": "mp-757221",
"created_at": "2022-09-04T14:45:09.594823Z",
"structure_string": "Cu1 Ni9 O10\n1.0\n-0.005615 -4.177970 -4.246340\n2.105417 4.187098 -2.129368\n6.309132 -2.086818 0.006175\nCu Ni O\n1 9 10\ndirect\n0.900000 0.200000 0.600000 Cu\n0.499530 0.999134 0.999264 Ni\n0.000158 0.999863 0.999843 Ni\n0.799842 0.400137 0.200157 Ni\n0.300470 0.400866 0.200736 Ni\n0.102148 0.799412 0.399672 Ni\n0.400000 0.200000 0.600000 Ni\n0.602821 0.802569 0.400475 Ni\n0.697852 0.600588 0.800328 Ni\n0.197179 0.597431 0.799525 Ni\n0.450753 0.101562 0.299557 O\n0.148513 0.699355 0.101063 O\n0.949860 0.097666 0.297778 O\n0.651487 0.700645 0.098937 O\n0.267359 0.513279 0.494262 O\n0.753407 0.495595 0.501536 O\n0.532641 0.886721 0.705738 O\n0.046593 0.904405 0.698464 O\n0.349247 0.298438 0.900443 O\n0.850140 0.302334 0.902222 O\n",
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{
"id": "mp-1238907",
"created_at": "2022-09-04T14:45:09.596565Z",
"structure_string": "Fe8 Cl24 O20\n1.0\n6.706939 0.000000 0.000000\n0.000000 13.189562 0.000000\n0.000000 0.000000 15.157933\nFe Cl O\n8 24 20\ndirect\n0.511486 0.017810 0.757280 Fe\n0.488514 0.982190 0.257280 Fe\n0.511486 0.482190 0.257280 Fe\n0.488514 0.517810 0.757280 Fe\n0.937582 0.726489 0.471163 Fe\n0.062418 0.273511 0.971163 Fe\n0.937582 0.773511 0.971163 Fe\n0.062418 0.226489 0.471163 Fe\n0.840173 0.027736 0.779456 Cl\n0.159827 0.972264 0.279456 Cl\n0.840173 0.472264 0.279456 Cl\n0.159827 0.527736 0.779456 Cl\n0.394159 0.172603 0.744954 Cl\n0.605841 0.827397 0.244954 Cl\n0.394159 0.327397 0.244954 Cl\n0.605841 0.672603 0.744954 Cl\n0.371491 0.945676 0.874200 Cl\n0.628509 0.054324 0.374200 Cl\n0.371491 0.554324 0.374200 Cl\n0.628509 0.445676 0.874200 Cl\n0.443821 0.922323 0.642340 Cl\n0.556179 0.077677 0.142340 Cl\n0.443821 0.577677 0.142340 Cl\n0.556179 0.422323 0.642340 Cl\n0.206938 0.653217 0.534817 Cl\n0.793062 0.346783 0.034817 Cl\n0.206938 0.846783 0.034817 Cl\n0.793062 0.153217 0.534817 Cl\n0.088228 0.873426 0.471766 Cl\n0.911772 0.126574 0.971766 Cl\n0.088228 0.626574 0.971766 Cl\n0.911772 0.373426 0.471766 Cl\n0.952540 0.265187 0.690514 O\n0.047460 0.734813 0.190514 O\n0.952540 0.234813 0.190514 O\n0.047460 0.765187 0.690514 O\n0.938618 0.832069 0.663524 O\n0.061382 0.167931 0.163524 O\n0.938618 0.667931 0.163524 O\n0.061382 0.332069 0.663524 O\n0.784518 0.661689 0.540677 O\n0.215482 0.338311 0.040677 O\n0.784518 0.838311 0.040677 O\n0.215482 0.161689 0.540677 O\n0.945060 0.680699 0.371118 O\n0.054940 0.319301 0.871118 O\n0.945060 0.819301 0.871118 O\n0.054940 0.180699 0.371118 O\n0.700386 0.788140 0.461091 O\n0.299614 0.211860 0.961091 O\n0.700386 0.711860 0.961091 O\n0.299614 0.288140 0.461091 O\n",
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{
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"structure_string": "V3 Fe1 Sb2 P6 O24\n1.0\n7.760687 -4.352627 0.000000\n7.760687 4.352627 0.000000\n5.319490 0.000000 7.132786\nV Fe Sb P O\n3 1 2 6 24\ndirect\n0.353613 0.353613 0.353613 V\n0.145674 0.145674 0.145674 V\n0.646612 0.646612 0.646612 V\n0.849703 0.849703 0.849703 Fe\n0.994703 0.994703 0.994703 Sb\n0.500413 0.500413 0.500413 Sb\n0.040867 0.458932 0.750755 P\n0.458932 0.750755 0.040867 P\n0.750755 0.040867 0.458932 P\n0.249853 0.960909 0.539856 P\n0.539856 0.249853 0.960909 P\n0.960909 0.539856 0.249853 P\n0.492035 0.698395 0.885166 O\n0.698395 0.885166 0.492035 O\n0.885166 0.492035 0.698395 O\n0.062714 0.267822 0.915070 O\n0.009542 0.616305 0.801275 O\n0.233193 0.439377 0.583673 O\n0.267822 0.915070 0.062714 O\n0.439377 0.583673 0.233193 O\n0.197916 0.992813 0.385731 O\n0.583673 0.233193 0.439377 O\n0.082694 0.939683 0.734715 O\n0.385731 0.197916 0.992813 O\n0.616305 0.801275 0.009542 O\n0.915070 0.062714 0.267822 O\n0.415146 0.767139 0.562560 O\n0.801275 0.009542 0.616305 O\n0.562560 0.415146 0.767139 O\n0.734715 0.082694 0.939683 O\n0.767139 0.562560 0.415146 O\n0.992813 0.385731 0.197916 O\n0.939683 0.734715 0.082694 O\n0.115648 0.507479 0.302020 O\n0.302020 0.115648 0.507479 O\n0.507479 0.302020 0.115648 O\n",
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{
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"id": "mp-980195",
"created_at": "2022-09-04T14:45:09.630166Z",
"structure_string": "Tm6 Al7 Cu16\n1.0\n0.000000 6.098896 6.098896\n6.098896 0.000000 6.098896\n6.098896 6.098896 0.000000\nTm Al Cu\n6 7 16\ndirect\n0.708732 0.291268 0.291268 Tm\n0.291268 0.708732 0.708732 Tm\n0.291268 0.708732 0.291268 Tm\n0.291268 0.291268 0.708732 Tm\n0.708732 0.291268 0.708732 Tm\n0.708732 0.708732 0.291268 Tm\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.327414 0.327414 0.327414 Cu\n0.327414 0.327414 0.017759 Cu\n0.017759 0.327414 0.327414 Cu\n0.327414 0.017759 0.327414 Cu\n0.672586 0.672586 0.672586 Cu\n0.672586 0.672586 0.982241 Cu\n0.672586 0.982241 0.672586 Cu\n0.982241 0.672586 0.672586 Cu\n0.120759 0.120759 0.120759 Cu\n0.120759 0.120759 0.637723 Cu\n0.637723 0.120759 0.120759 Cu\n0.120759 0.637723 0.120759 Cu\n0.879241 0.879241 0.879241 Cu\n0.879241 0.879241 0.362277 Cu\n0.879241 0.362277 0.879241 Cu\n0.362277 0.879241 0.879241 Cu\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Tm",
"density": 8.122023031365346,
"density_atomic": 0.06391669627605741,
"volume": 453.71556556597443,
"volume_molar": 9.421858623590715,
"formula_full": "Tm6 Al7 Cu16",
"formula_reduced": "Tm6Al7Cu16",
"formula_anonymous": "A6B7C16",
"energy": -129.68950401,
"energy_per_atom": -4.472051862413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.68950401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.797000Z",
"spacegroup": 225
}
]
}