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{
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"results": [
{
"id": "mp-1026508",
"created_at": "2022-09-04T14:40:18.776387Z",
"structure_string": "Ba1 Mg14 Ga1\n1.0\n6.568935 0.000000 0.000000\n-3.284467 5.688864 0.000000\n0.000000 -0.000000 10.598780\nBa Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.178605 0.839302 0.125000 Mg\n0.161900 0.830950 0.625000 Mg\n0.660698 0.321395 0.125000 Mg\n0.669050 0.338100 0.625000 Mg\n0.660698 0.839302 0.125000 Mg\n0.669050 0.830950 0.625000 Mg\n0.336833 0.163167 0.390632 Mg\n0.336833 0.163167 0.859368 Mg\n0.336833 0.673666 0.390632 Mg\n0.336833 0.673666 0.859368 Mg\n0.826334 0.163167 0.390632 Mg\n0.826334 0.163167 0.859368 Mg\n0.833333 0.666667 0.369394 Mg\n0.833333 0.666667 0.880606 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"elements": [
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"density": 2.294637158920509,
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"spacegroup": 187
},
{
"id": "mp-1095862",
"created_at": "2022-09-04T14:40:22.790547Z",
"structure_string": "La2 Cd1 Ir1\n1.0\n-5.733746 6.569143 9.277575\n5.733746 -6.569143 9.277575\n5.733746 6.569143 -9.277575\nLa Cd Ir\n2 1 1\ndirect\n0.000000 0.288095 0.288095 La\n0.000000 0.711905 0.711905 La\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Ir-La",
"density": 0.691923162396687,
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"volume": 1397.7890412412708,
"volume_molar": 210.44205897850944,
"formula_full": "La2 Cd1 Ir1",
"formula_reduced": "La2CdIr",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:46.127000Z",
"spacegroup": 71
},
{
"id": "mp-777488",
"created_at": "2022-09-04T14:40:18.807688Z",
"structure_string": "Li6 Fe2 F12\n1.0\n5.230156 0.000000 0.000000\n0.000000 5.160527 0.000000\n0.000000 5.125308 7.713985\nLi Fe F\n6 2 12\ndirect\n0.532794 0.740972 0.264335 Li\n0.000000 0.500000 0.500000 Li\n0.467206 0.259028 0.735665 Li\n0.032794 0.259028 0.235665 Li\n0.967206 0.740972 0.764335 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.088765 0.103877 0.766231 F\n0.314830 0.755899 0.084021 F\n0.326813 0.380360 0.443994 F\n0.826813 0.619640 0.056006 F\n0.814830 0.244101 0.415979 F\n0.588765 0.896123 0.733769 F\n0.411235 0.103877 0.266231 F\n0.185170 0.755899 0.584021 F\n0.173187 0.380360 0.943994 F\n0.673187 0.619640 0.556006 F\n0.685170 0.244101 0.915979 F\n0.911235 0.896123 0.233769 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.0412182889524324,
"density_atomic": 0.09605998361433521,
"volume": 208.2032418441446,
"volume_molar": 6.269146145368803,
"formula_full": "Li6 Fe2 F12",
"formula_reduced": "Li3FeF6",
"formula_anonymous": "AB3C6",
"energy": -110.47019209,
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"updated_at": "2021-11-28T01:34:55.137000Z",
"spacegroup": 14
},
{
"id": "mp-1180306",
"created_at": "2022-09-04T14:40:18.808546Z",
"structure_string": "Na3 Np1 O10\n1.0\n5.240579 0.000000 0.000000\n-0.509566 5.718073 0.000000\n-2.487777 -1.985696 7.147262\nNa Np O\n3 1 10\ndirect\n0.500000 0.500000 0.000000 Na\n0.619162 0.200250 0.367714 Na\n0.380838 0.799750 0.632286 Na\n0.000000 0.000000 0.000000 Np\n0.911189 0.954504 0.281458 O\n0.088811 0.045496 0.718542 O\n0.710571 0.173888 0.946280 O\n0.289429 0.826112 0.053720 O\n0.250640 0.288556 0.147321 O\n0.749360 0.711444 0.852679 O\n0.235978 0.292356 0.564461 O\n0.764022 0.707644 0.435539 O\n0.096709 0.272837 0.679248 O\n0.903291 0.727163 0.320752 O\n",
"nsites": 14,
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"elements": [
"Na",
"Np",
"O"
],
"chemical_system": "Na-Np-O",
"density": 3.612702061366698,
"density_atomic": 0.06536712219725675,
"volume": 214.17494803813673,
"volume_molar": 9.212797745366753,
"formula_full": "Na3 Np1 O10",
"formula_reduced": "Na3NpO10",
"formula_anonymous": "AB3C10",
"energy": -84.37050694,
"energy_per_atom": -6.0264647814285714,
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"updated_at": "2021-11-28T01:34:52.936000Z",
"spacegroup": 2
},
{
"id": "mp-622491",
"created_at": "2022-09-04T14:40:18.817334Z",
"structure_string": "Pb26 Br12 O20\n1.0\n3.686274 8.397729 0.000000\n-3.686274 8.397729 0.000000\n0.000000 3.722323 24.224838\nPb Br O\n26 12 20\ndirect\n0.370517 0.160294 0.939130 Pb\n0.988844 0.843128 0.132518 Pb\n0.257025 0.388503 0.650632 Pb\n0.776751 0.223249 0.250000 Pb\n0.843128 0.988844 0.632518 Pb\n0.889918 0.317605 0.707681 Pb\n0.714102 0.187431 0.011800 Pb\n0.011156 0.156872 0.867482 Pb\n0.056759 0.209057 0.082669 Pb\n0.110082 0.682395 0.292319 Pb\n0.742975 0.611497 0.349368 Pb\n0.388503 0.257025 0.150632 Pb\n0.160294 0.370517 0.439130 Pb\n0.682395 0.110082 0.792319 Pb\n0.317605 0.889918 0.207681 Pb\n0.285898 0.812569 0.988200 Pb\n0.943241 0.790943 0.917331 Pb\n0.223249 0.776751 0.750000 Pb\n0.629483 0.839706 0.060870 Pb\n0.156872 0.011156 0.367482 Pb\n0.187431 0.714102 0.511800 Pb\n0.812569 0.285898 0.488200 Pb\n0.790943 0.943241 0.417331 Pb\n0.611497 0.742975 0.849368 Pb\n0.209057 0.056759 0.582669 Pb\n0.839706 0.629483 0.560870 Pb\n0.506408 0.553979 0.132574 Br\n0.630513 0.994318 0.253029 Br\n0.446021 0.493592 0.367426 Br\n0.994318 0.630513 0.753029 Br\n0.553979 0.506408 0.632574 Br\n0.820026 0.500562 0.960221 Br\n0.500562 0.820026 0.460221 Br\n0.499438 0.179974 0.539779 Br\n0.179974 0.499438 0.039779 Br\n0.493592 0.446021 0.867426 Br\n0.005682 0.369487 0.246971 Br\n0.369487 0.005682 0.746971 Br\n0.017006 0.324382 0.519341 O\n0.982994 0.675618 0.480659 O\n0.049366 0.340859 0.635887 O\n0.971047 0.979442 0.316845 O\n0.950634 0.659141 0.364113 O\n0.979442 0.971047 0.816845 O\n0.003128 0.015022 0.558816 O\n0.028953 0.020558 0.683155 O\n0.046226 0.669400 0.599038 O\n0.340859 0.049366 0.135887 O\n0.659141 0.950634 0.864113 O\n0.330600 0.953774 0.900962 O\n0.324382 0.017006 0.019341 O\n0.020558 0.028953 0.183155 O\n0.675618 0.982994 0.980659 O\n0.953774 0.330600 0.400962 O\n0.015022 0.003128 0.058816 O\n0.669400 0.046226 0.099038 O\n0.984978 0.996872 0.941184 O\n0.996872 0.984978 0.441184 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.380340627182364,
"density_atomic": 0.038671199907739776,
"volume": 1499.8241621251502,
"volume_molar": 15.572676240632267,
"formula_full": "Pb26 Br12 O20",
"formula_reduced": "Pb13(Br3O5)2",
"formula_anonymous": "A6B10C13",
"energy": -300.44716012000004,
"energy_per_atom": -5.180123450344828,
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"updated_at": "2021-11-28T01:34:54.677000Z",
"spacegroup": 15
},
{
"id": "mp-1211678",
"created_at": "2022-09-04T14:40:18.819436Z",
"structure_string": "K4 Be4 F12\n1.0\n4.509414 0.000000 0.000000\n0.000000 5.547817 0.000000\n0.000000 0.000000 12.214067\nK Be F\n4 4 12\ndirect\n0.281600 0.316261 0.359292 K\n0.218400 0.683739 0.859292 K\n0.718400 0.816261 0.140708 K\n0.781600 0.183739 0.640708 K\n0.155313 0.302315 0.069798 Be\n0.344687 0.697685 0.569798 Be\n0.844687 0.802315 0.430202 Be\n0.655313 0.197685 0.930202 Be\n0.230005 0.127858 0.161908 F\n0.269995 0.872142 0.661908 F\n0.769995 0.627858 0.338092 F\n0.730005 0.372142 0.838092 F\n0.221694 0.568487 0.089395 F\n0.278306 0.431513 0.589395 F\n0.778306 0.068487 0.410605 F\n0.721694 0.931513 0.910605 F\n0.807210 0.280356 0.043010 F\n0.692790 0.719644 0.543010 F\n0.192790 0.780356 0.456990 F\n0.307210 0.219644 0.956990 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Be-F-K",
"density": 2.2847189781909893,
"density_atomic": 0.06545268424105156,
"volume": 305.5642443378374,
"volume_molar": 9.200754453127448,
"formula_full": "K4 Be4 F12",
"formula_reduced": "KBeF3",
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"energy": -110.5558632,
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"updated_at": "2021-11-28T01:34:57.543000Z",
"spacegroup": 19
},
{
"id": "mp-5401",
"created_at": "2022-09-04T14:40:18.821700Z",
"structure_string": "Sr8 B8 O20\n1.0\n5.392329 0.000000 0.000000\n0.000000 7.830061 0.000000\n0.000000 0.425950 12.047364\nSr B O\n8 8 20\ndirect\n0.946695 0.117208 0.133031 Sr\n0.446695 0.882792 0.366969 Sr\n0.053305 0.882792 0.866969 Sr\n0.553305 0.117208 0.633031 Sr\n0.909034 0.622547 0.160634 Sr\n0.409034 0.377453 0.339366 Sr\n0.090966 0.377453 0.839366 Sr\n0.590966 0.622547 0.660634 Sr\n0.450489 0.836989 0.084335 B\n0.950489 0.163011 0.415665 B\n0.549511 0.163011 0.915665 B\n0.049511 0.836989 0.584335 B\n0.571597 0.660205 0.904301 B\n0.071597 0.339795 0.595699 B\n0.428403 0.339795 0.095699 B\n0.928403 0.660205 0.404301 B\n0.850667 0.355422 0.649063 O\n0.350667 0.644578 0.850937 O\n0.149333 0.644578 0.350937 O\n0.649333 0.355422 0.149063 O\n0.790492 0.610331 0.857612 O\n0.290492 0.389669 0.642388 O\n0.209508 0.389669 0.142388 O\n0.709508 0.610331 0.357612 O\n0.909241 0.898679 0.668959 O\n0.409241 0.101321 0.831041 O\n0.090759 0.101321 0.331041 O\n0.590759 0.898679 0.168959 O\n0.300486 0.853370 0.571379 O\n0.800486 0.146630 0.928621 O\n0.699514 0.146630 0.428621 O\n0.199514 0.853370 0.071379 O\n0.900013 0.742010 0.507743 O\n0.400013 0.257990 0.992257 O\n0.099987 0.257990 0.492257 O\n0.599987 0.742010 0.007743 O\n",
"nsites": 36,
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"elements": [
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"B",
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],
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"density": 3.6152153736052792,
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"volume": 508.666995384386,
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"formula_full": "Sr8 B8 O20",
"formula_reduced": "Sr2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -281.40801517,
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"spacegroup": 14
},
{
"id": "mp-558248",
"created_at": "2022-09-04T14:40:18.835196Z",
"structure_string": "Pr2 Ta6 O18\n1.0\n7.639208 0.000000 0.000000\n0.000000 5.472630 0.000000\n0.000000 0.356035 8.294592\nPr Ta O\n2 6 18\ndirect\n0.250000 0.965439 0.434193 Pr\n0.750000 0.034561 0.565807 Pr\n0.493313 0.526425 0.698585 Ta\n0.006687 0.526425 0.698585 Ta\n0.993313 0.473575 0.301415 Ta\n0.000000 0.000000 0.000000 Ta\n0.506687 0.473575 0.301415 Ta\n0.500000 0.000000 0.000000 Ta\n0.954861 0.682869 0.122324 O\n0.045139 0.317131 0.877676 O\n0.053647 0.155243 0.212792 O\n0.750000 0.357210 0.338324 O\n0.036664 0.266300 0.532917 O\n0.446353 0.155243 0.212792 O\n0.545139 0.682869 0.122324 O\n0.536664 0.733700 0.467083 O\n0.750000 0.079245 0.015550 O\n0.946353 0.844757 0.787208 O\n0.750000 0.444113 0.687673 O\n0.553647 0.844757 0.787208 O\n0.250000 0.555887 0.312327 O\n0.454861 0.317131 0.877676 O\n0.963336 0.733700 0.467083 O\n0.463336 0.266300 0.532917 O\n0.250000 0.642790 0.661676 O\n0.250000 0.920755 0.984450 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 7.927507757171716,
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"volume": 346.7683488090249,
"volume_molar": 8.031876183233564,
"formula_full": "Pr2 Ta6 O18",
"formula_reduced": "PrTa3O9",
"formula_anonymous": "AB3C9",
"energy": -260.92840211,
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"spacegroup": 11
},
{
"id": "mp-1101431",
"created_at": "2022-09-04T14:40:18.841967Z",
"structure_string": "Rb1 Li1 Mn3 O4\n1.0\n1.798847 5.966127 0.000000\n-1.798847 5.966127 0.000000\n0.000000 5.765322 6.133657\nRb Li Mn O\n1 1 3 4\ndirect\n0.008835 0.008835 0.996055 Rb\n0.818546 0.818546 0.809674 Li\n0.199811 0.199811 0.156788 Mn\n0.367787 0.367787 0.467902 Mn\n0.621193 0.621193 0.556862 Mn\n0.228522 0.228522 0.375972 O\n0.598433 0.598433 0.183197 O\n0.391654 0.391654 0.822537 O\n0.765217 0.765217 0.631015 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.051503296667863,
"density_atomic": 0.06836066951794545,
"volume": 131.6546497198568,
"volume_molar": 8.809364803571913,
"formula_full": "Rb1 Li1 Mn3 O4",
"formula_reduced": "RbLiMn3O4",
"formula_anonymous": "ABC3D4",
"energy": -67.01070185,
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"spacegroup": 8
},
{
"id": "mp-998391",
"created_at": "2022-09-04T14:40:18.842693Z",
"structure_string": "Rb1 Tl1 Br3\n1.0\n4.126982 4.126446 0.000000\n-4.126982 4.126446 0.000000\n0.000000 0.004884 5.833032\nRb Tl Br\n1 1 3\ndirect\n0.997365 0.997365 0.001114 Rb\n0.495263 0.495263 0.517228 Tl\n0.999310 0.495774 0.514676 Br\n0.508694 0.508694 0.015967 Br\n0.495774 0.999310 0.514676 Br\n",
"nsites": 5,
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],
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"density": 4.426227354011799,
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"volume": 198.67036766260475,
"volume_molar": 23.92841837810316,
"formula_full": "Rb1 Tl1 Br3",
"formula_reduced": "RbTlBr3",
"formula_anonymous": "ABC3",
"energy": -15.22898073,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.145000Z",
"spacegroup": 8
},
{
"id": "mp-27785",
"created_at": "2022-09-04T14:40:29.310317Z",
"structure_string": "Ti1 Br2\n1.0\n1.749434 -3.030109 0.000000\n1.749434 3.030109 0.000000\n0.000000 0.000000 7.068014\nTi Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.239321 Br\n0.666667 0.333333 0.760679 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ti",
"Br"
],
"chemical_system": "Br-Ti",
"density": 4.6020369973972395,
"density_atomic": 0.040034835089391596,
"volume": 74.93474103993344,
"volume_molar": 15.042251945220933,
"formula_full": "Ti1 Br2",
"formula_reduced": "TiBr2",
"formula_anonymous": "AB2",
"energy": -15.350666089999995,
"energy_per_atom": -5.116888696666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.28266609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2535304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.337000Z",
"spacegroup": 164
},
{
"id": "mp-1520035",
"created_at": "2022-09-04T14:40:18.853056Z",
"structure_string": "Ca1 Nd1 Fe1 Sn1 O6\n1.0\n0.000000 -3.998512 -3.998512\n3.998512 0.000000 -3.998512\n3.998512 -3.998512 0.000000\nCa Nd Fe Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753300 0.246700 0.246700 O\n0.246700 0.753300 0.753300 O\n0.753300 0.246700 0.753300 O\n0.246700 0.753300 0.246700 O\n0.753300 0.753300 0.246700 O\n0.246700 0.246700 0.753300 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Fe",
"Sn",
"O"
],
"chemical_system": "Ca-Fe-Nd-O-Sn",
"density": 5.907619591669544,
"density_atomic": 0.07821225240774031,
"volume": 127.8572051328667,
"volume_molar": 7.699740864903177,
"formula_full": "Ca1 Nd1 Fe1 Sn1 O6",
"formula_reduced": "CaNdFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.37179706,
"energy_per_atom": -7.437179706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.99379706,
"band_gap": 2.208,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.445000Z",
"spacegroup": 216
}
]
}