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{
"id": "mp-696878",
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"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n2.906137 4.991273 0.000000\n-2.906137 4.991273 0.000000\n0.000000 0.607040 7.497016\nK Ca P H O\n3 1 2 1 8\ndirect\n0.000000 0.000000 0.500000 K\n0.330307 0.330307 0.190493 K\n0.669693 0.669693 0.809507 K\n0.000000 0.000000 0.000000 Ca\n0.340249 0.340249 0.748614 P\n0.659751 0.659751 0.251386 P\n0.500000 0.500000 0.500000 H\n0.185181 0.185181 0.780911 O\n0.814819 0.814819 0.219089 O\n0.379190 0.379190 0.540223 O\n0.620810 0.620810 0.459777 O\n0.182227 0.620442 0.828272 O\n0.620442 0.182227 0.828272 O\n0.817773 0.379558 0.171728 O\n0.379558 0.817773 0.171728 O\n",
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{
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{
"id": "mp-2844",
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"structure_string": "Th2 Si4\n1.0\n-2.061647 2.061647 7.249629\n2.061647 -2.061647 7.249629\n2.061647 2.061647 -7.249629\nTh Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.583076 0.583076 0.000000 Si\n0.333076 0.833076 0.500000 Si\n0.166924 0.666924 0.500000 Si\n0.416924 0.416924 0.000000 Si\n",
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"formula_full": "Th2 Si4",
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"updated_at": "2021-11-28T01:34:24.513000Z",
"spacegroup": 141
},
{
"id": "mp-1218074",
"created_at": "2022-09-04T14:39:06.096643Z",
"structure_string": "Ta4 Al4 Cu4\n1.0\n-2.532639 -4.386722 0.000000\n-2.528231 4.384177 0.000000\n0.000000 0.000000 -7.920230\nTa Al Cu\n4 4 4\ndirect\n0.665663 0.331337 0.563987 Ta\n0.332461 0.664896 0.431859 Ta\n0.332461 0.664896 0.068141 Ta\n0.665663 0.331337 0.936013 Ta\n0.170005 0.339993 0.750000 Al\n0.169180 0.829040 0.750000 Al\n0.659866 0.829028 0.750000 Al\n0.830687 0.661420 0.250000 Al\n0.830133 0.172475 0.250000 Cu\n0.342322 0.172455 0.250000 Cu\n0.000780 0.001562 0.500048 Cu\n0.000780 0.001562 0.999952 Cu\n",
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"formula_full": "Ta4 Al4 Cu4",
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{
"id": "mp-1206093",
"created_at": "2022-09-04T14:39:06.093471Z",
"structure_string": "Th2 Ni2 Ge4\n1.0\n2.133629 -8.313998 0.000000\n2.133629 8.313998 0.000000\n0.000000 0.000000 4.265893\nTh Ni Ge\n2 2 4\ndirect\n0.607865 0.392135 0.750000 Th\n0.392136 0.607865 0.250000 Th\n0.818285 0.181715 0.750000 Ni\n0.181715 0.818285 0.250000 Ni\n0.958576 0.041424 0.750000 Ge\n0.041424 0.958576 0.250000 Ge\n0.250694 0.749306 0.750000 Ge\n0.749306 0.250694 0.250000 Ge\n",
"nsites": 8,
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"density": 9.567714829624213,
"density_atomic": 0.052859276199252216,
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"formula_full": "Th2 Ni2 Ge4",
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"updated_at": "2021-11-28T01:34:31.006000Z",
"spacegroup": 63
},
{
"id": "mp-866110",
"created_at": "2022-09-04T14:39:06.091315Z",
"structure_string": "Ho2 Os1 Ru1\n1.0\n0.000000 3.394013 3.394013\n3.394013 0.000000 3.394013\n3.394013 3.394013 0.000000\nHo Os Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
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],
"chemical_system": "Ho-Os-Ru",
"density": 13.191145970983644,
"density_atomic": 0.05115516517622416,
"volume": 78.19347247184953,
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"formula_full": "Ho2 Os1 Ru1",
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"energy": -30.52517699,
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{
"id": "mp-1978357",
"created_at": "2022-09-04T14:39:06.083563Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.383464 0.048995 -2.220427\n-2.811898 5.226585 0.920420\n5.417052 -0.524882 13.395748\nLi Mn O\n14 10 24\ndirect\n0.666820 0.333454 0.166620 Li\n0.168529 0.336556 0.666253 Li\n0.166450 0.833288 0.166690 Li\n0.667549 0.833789 0.666740 Li\n0.666710 0.833267 0.166680 Li\n0.166590 0.833656 0.666619 Li\n0.342392 0.179683 0.329037 Li\n0.837284 0.173048 0.833506 Li\n0.990929 0.486860 0.004219 Li\n0.496107 0.493453 0.499754 Li\n0.848244 0.698140 0.317618 Li\n0.324666 0.658426 0.837576 Li\n0.484835 0.968060 0.015956 Li\n0.008885 0.008326 0.495880 Li\n0.166737 0.333498 0.166618 Mn\n0.490933 0.986194 0.503062 Mn\n0.842296 0.680072 0.830348 Mn\n0.503853 0.499449 0.002294 Mn\n0.829243 0.166907 0.330938 Mn\n0.666784 0.333437 0.666738 Mn\n0.991250 0.987328 0.003569 Mn\n0.342082 0.679450 0.329730 Mn\n0.995977 0.496139 0.501842 Mn\n0.336953 0.170136 0.831451 Mn\n0.011727 0.044939 0.245686 O\n0.510511 0.048342 0.745272 O\n0.321704 0.621897 0.087567 O\n0.822561 0.618215 0.588105 O\n0.644104 0.826199 0.420576 O\n0.146287 0.829122 0.915323 O\n0.186874 0.837147 0.418099 O\n0.689057 0.840121 0.912825 O\n0.478072 0.500898 0.250878 O\n0.978216 0.502313 0.750326 O\n0.855277 0.165889 0.082433 O\n0.355129 0.164176 0.583065 O\n0.137145 0.328718 0.418673 O\n0.671422 0.375166 0.905527 O\n0.661525 0.290903 0.427807 O\n0.195825 0.337741 0.914655 O\n0.305566 0.154132 0.086724 O\n0.802799 0.150151 0.588695 O\n0.027688 0.512579 0.246583 O\n0.530448 0.516459 0.744705 O\n0.812473 0.650770 0.078660 O\n0.332846 0.687937 0.572160 O\n0.520661 0.015707 0.254565 O\n0.999988 0.977866 0.761358 O\n",
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"elements": [
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],
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"density": 3.8786518045154503,
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"formula_full": "Li14 Mn10 O24",
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{
"id": "mp-755400",
"created_at": "2022-09-04T14:39:06.080887Z",
"structure_string": "Li8 Fe1 O5 F1\n1.0\n5.395117 0.000000 0.000000\n-2.465291 4.856965 0.000000\n-2.532022 -1.395559 5.174006\nLi Fe O F\n8 1 5 1\ndirect\n0.244979 0.474113 0.355694 Li\n0.126799 0.233000 0.658416 Li\n0.403375 0.894870 0.636084 Li\n0.721239 0.345617 0.016058 Li\n0.297623 0.675364 0.968980 Li\n0.579778 0.095598 0.346050 Li\n0.901292 0.795093 0.369498 Li\n0.756811 0.515647 0.648359 Li\n0.932531 0.948091 0.968346 Fe\n0.510022 0.600918 0.762118 O\n0.869536 0.102039 0.240753 O\n0.160046 0.768459 0.232868 O\n0.830877 0.222242 0.761842 O\n0.127856 0.899701 0.758109 O\n0.537234 0.429248 0.276826 F\n",
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{
"id": "mp-1202698",
"created_at": "2022-09-04T14:39:06.079292Z",
"structure_string": "Nd2 Ni24 B12\n1.0\n3.698562 -4.809122 0.000000\n3.698562 4.809122 0.000000\n0.000000 0.000000 11.046656\nNd Ni B\n2 24 12\ndirect\n0.835298 0.835298 0.498437 Nd\n0.164702 0.164702 0.998437 Nd\n0.566117 0.566117 0.918321 Ni\n0.433883 0.433883 0.418321 Ni\n0.778824 0.778824 0.099616 Ni\n0.221176 0.221176 0.599616 Ni\n0.541731 0.804455 0.734636 Ni\n0.804455 0.541731 0.734636 Ni\n0.458269 0.195545 0.234636 Ni\n0.195545 0.458269 0.234636 Ni\n0.145652 0.881014 0.755665 Ni\n0.881014 0.145652 0.755665 Ni\n0.854348 0.118986 0.255665 Ni\n0.118986 0.854348 0.255665 Ni\n0.659943 0.273068 0.567814 Ni\n0.273068 0.659943 0.567814 Ni\n0.340057 0.726932 0.067814 Ni\n0.726932 0.340057 0.067814 Ni\n0.628974 0.994400 0.936825 Ni\n0.994400 0.628974 0.936825 Ni\n0.371026 0.005600 0.436825 Ni\n0.005600 0.371026 0.436825 Ni\n0.474145 0.212049 0.774956 Ni\n0.212049 0.474145 0.774956 Ni\n0.525855 0.787951 0.274956 Ni\n0.787951 0.525855 0.274956 Ni\n0.835564 0.835564 0.835495 B\n0.164436 0.164436 0.335495 B\n0.488574 0.488574 0.654781 B\n0.511426 0.511426 0.154781 B\n0.324113 0.752771 0.885696 B\n0.752771 0.324113 0.885696 B\n0.675887 0.247229 0.385696 B\n0.247229 0.675887 0.385696 B\n0.401071 0.988002 0.622582 B\n0.988002 0.401071 0.622582 B\n0.598929 0.011998 0.122582 B\n0.011998 0.598929 0.122582 B\n",
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"formula_full": "Nd2 Ni24 B12",
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{
"id": "mp-1226825",
"created_at": "2022-09-04T14:39:06.076461Z",
"structure_string": "Cs6 Sm14 Te24\n1.0\n4.529206 0.000000 0.000000\n0.000000 13.965725 0.000000\n0.000000 0.000000 28.663738\nCs Sm Te\n6 14 24\ndirect\n0.500000 0.032366 0.369439 Cs\n0.500000 0.460710 0.633526 Cs\n0.000000 0.539290 0.133526 Cs\n0.000000 0.967634 0.869439 Cs\n0.500000 0.310781 0.028890 Cs\n0.000000 0.689219 0.528890 Cs\n0.500000 0.669752 0.318063 Sm\n0.500000 0.831837 0.682662 Sm\n0.000000 0.168163 0.182662 Sm\n0.000000 0.330248 0.818063 Sm\n0.500000 0.339204 0.287517 Sm\n0.500000 0.161145 0.712589 Sm\n0.000000 0.838855 0.212589 Sm\n0.000000 0.660796 0.787517 Sm\n0.500000 0.250145 0.500174 Sm\n0.000000 0.749855 0.000174 Sm\n0.500000 0.534520 0.915033 Sm\n0.500000 0.965523 0.083741 Sm\n0.000000 0.034477 0.583741 Sm\n0.000000 0.465480 0.415033 Sm\n0.500000 0.620817 0.424200 Te\n0.500000 0.880091 0.576278 Te\n0.000000 0.119909 0.076278 Te\n0.000000 0.379183 0.924200 Te\n0.500000 0.321910 0.176773 Te\n0.500000 0.178704 0.821669 Te\n0.000000 0.821296 0.321669 Te\n0.000000 0.678090 0.676773 Te\n0.500000 0.593532 0.019671 Te\n0.500000 0.902494 0.980864 Te\n0.000000 0.097506 0.480864 Te\n0.000000 0.406468 0.519671 Te\n0.500000 0.312117 0.395725 Te\n0.500000 0.186664 0.604211 Te\n0.000000 0.813336 0.104211 Te\n0.000000 0.687883 0.895725 Te\n0.500000 0.497327 0.802179 Te\n0.500000 0.002407 0.197511 Te\n0.000000 0.997593 0.697511 Te\n0.000000 0.502673 0.302179 Te\n0.500000 0.688909 0.210355 Te\n0.500000 0.810721 0.789929 Te\n0.000000 0.189279 0.289929 Te\n0.000000 0.311091 0.710355 Te\n",
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{
"id": "mp-505538",
"created_at": "2022-09-04T14:39:06.071940Z",
"structure_string": "Ti12 Al8 Ni4 C4\n1.0\n0.000000 5.728665 5.728665\n5.728665 0.000000 5.728665\n5.728665 5.728665 0.000000\nTi Al Ni C\n12 8 4 4\ndirect\n0.938962 0.938962 0.561038 Ti\n0.688962 0.311038 0.311038 Ti\n0.311038 0.688962 0.688962 Ti\n0.688962 0.688962 0.311038 Ti\n0.688962 0.311038 0.688962 Ti\n0.311038 0.688962 0.311038 Ti\n0.561038 0.938962 0.561038 Ti\n0.561038 0.938962 0.938962 Ti\n0.938962 0.561038 0.561038 Ti\n0.938962 0.561038 0.938962 Ti\n0.311038 0.311038 0.688962 Ti\n0.561038 0.561038 0.938962 Ti\n0.917098 0.248707 0.917098 Al\n0.332902 0.332902 0.001293 Al\n0.001293 0.332902 0.332902 Al\n0.332902 0.332902 0.332902 Al\n0.248707 0.917098 0.917098 Al\n0.917098 0.917098 0.917098 Al\n0.917098 0.917098 0.248707 Al\n0.332902 0.001293 0.332902 Al\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Al",
"Ni",
"C"
],
"chemical_system": "Al-C-Ni-Ti",
"density": 4.739013788872092,
"density_atomic": 0.07446766845598785,
"volume": 376.002103739137,
"volume_molar": 8.086919981332878,
"formula_full": "Ti12 Al8 Ni4 C4",
"formula_reduced": "Ti3Al2NiC",
"formula_anonymous": "ABC2D3",
"energy": -203.75860114,
"energy_per_atom": -7.277092897857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.75860114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5766104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.746000Z",
"spacegroup": 227
},
{
"id": "mp-1333085",
"created_at": "2022-09-04T14:39:06.068992Z",
"structure_string": "Sr2 Mg2 Co2 P4 O16\n1.0\n5.543862 0.000000 0.000000\n-1.006126 6.882315 0.000000\n-1.911851 -3.632605 8.428751\nSr Mg Co P O\n2 2 2 4 16\ndirect\n0.200050 0.750818 0.051777 Sr\n0.799950 0.249182 0.948223 Sr\n0.337314 0.732215 0.649841 Mg\n0.662686 0.267785 0.350159 Mg\n0.077196 0.289624 0.558598 Co\n0.922804 0.710376 0.441402 Co\n0.159042 0.188515 0.237346 P\n0.840958 0.811485 0.762654 P\n0.540738 0.721499 0.303582 P\n0.459262 0.278501 0.696418 P\n0.930085 0.664613 0.887409 O\n0.450688 0.263174 0.211337 O\n0.898050 0.036417 0.761159 O\n0.259716 0.420842 0.694259 O\n0.549312 0.736826 0.788663 O\n0.426422 0.170279 0.576092 O\n0.573578 0.829721 0.423908 O\n0.393898 0.129927 0.865957 O\n0.101950 0.963583 0.238841 O\n0.606102 0.870073 0.134043 O\n0.069915 0.335387 0.112591 O\n0.979222 0.194408 0.398325 O\n0.020778 0.805592 0.601675 O\n0.256545 0.583416 0.367858 O\n0.740284 0.579158 0.305741 O\n0.743455 0.416584 0.632142 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.725945916884731,
"density_atomic": 0.08084686175202242,
"volume": 321.5956616813218,
"volume_molar": 7.448824394039455,
"formula_full": "Sr2 Mg2 Co2 P4 O16",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.84547685,
"energy_per_atom": -4.032518340384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.57747685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5766077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
}
]
}