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{
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"results": [
{
"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",
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"elements": [
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],
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"density": 4.051503296667863,
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"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-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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],
"chemical_system": "O-Pr-Ta",
"density": 7.927507757171716,
"density_atomic": 0.07497800791017098,
"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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"energy_uncorrected": -248.56240211,
"band_gap": 3.1742,
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"total_magnetization": 0.0015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.521000Z",
"spacegroup": 11
},
{
"id": "mp-1043274",
"created_at": "2022-09-04T14:40:18.832798Z",
"structure_string": "Ca1 Cu3 Mo4 O12\n1.0\n6.260772 -0.000971 -2.223667\n-3.131962 5.425506 -2.225710\n0.001852 0.000626 6.676142\nCa Cu Mo O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000001 Ca\n0.499999 0.500000 0.000000 Cu\n0.999999 0.500001 0.499999 Cu\n0.500000 0.000001 0.500000 Cu\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.824013 0.299585 0.133728 O\n0.175988 0.700415 0.866272 O\n0.829571 0.696102 0.525122 O\n0.299356 0.475081 0.165911 O\n0.477000 0.176757 0.310462 O\n0.133590 0.829610 0.303775 O\n0.695452 0.866177 0.170722 O\n0.523000 0.823243 0.689538 O\n0.170429 0.303897 0.474878 O\n0.700644 0.524918 0.834089 O\n0.866409 0.170390 0.696225 O\n0.304548 0.133823 0.829278 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cu",
"Mo",
"O"
],
"chemical_system": "Ca-Cu-Mo-O",
"density": 5.904919710161975,
"density_atomic": 0.08818755960151883,
"volume": 226.78935770953737,
"volume_molar": 6.828787174984125,
"formula_full": "Ca1 Cu3 Mo4 O12",
"formula_reduced": "CaCu3(MoO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -153.72180752,
"energy_per_atom": -7.686090376,
"energy_above_hull": null,
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"energy_uncorrected": -132.66980752,
"band_gap": 0.0994000000000001,
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"updated_at": "2021-11-28T01:35:04.233000Z",
"spacegroup": 204
},
{
"id": "mp-1630",
"created_at": "2022-09-04T14:40:18.822400Z",
"structure_string": "Zr6 Hg2\n1.0\n5.609898 0.000000 0.000000\n0.000000 5.609898 0.000000\n0.000000 0.000000 5.609898\nZr Hg\n6 2\ndirect\n0.500000 0.250000 0.000000 Zr\n0.500000 0.750000 0.000000 Zr\n0.250000 0.000000 0.500000 Zr\n0.750000 0.000000 0.500000 Zr\n0.000000 0.500000 0.250000 Zr\n0.000000 0.500000 0.750000 Zr\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Hg"
],
"chemical_system": "Hg-Zr",
"density": 8.921390035965816,
"density_atomic": 0.0453132374847777,
"volume": 176.54885071249828,
"volume_molar": 13.290025375086138,
"formula_full": "Zr6 Hg2",
"formula_reduced": "Zr3Hg",
"formula_anonymous": "AB3",
"energy": -53.33924863,
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"energy_uncorrected": -53.33924863,
"band_gap": 0.0,
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"total_magnetization": 4.83e-05,
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"updated_at": "2021-11-28T01:34:56.047000Z",
"spacegroup": 223
},
{
"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,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-O-Sr",
"density": 3.6152153736052792,
"density_atomic": 0.0707732176977509,
"volume": 508.666995384386,
"volume_molar": 8.509067350475117,
"formula_full": "Sr8 B8 O20",
"formula_reduced": "Sr2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -281.40801517,
"energy_per_atom": -7.8168893102777774,
"energy_above_hull": null,
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"energy_uncorrected": -267.66801517,
"band_gap": 4.283,
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"updated_at": "2021-11-28T01:35:05.306000Z",
"spacegroup": 14
},
{
"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,
"nelements": 3,
"elements": [
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"F"
],
"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",
"formula_anonymous": "ABC3",
"energy": -110.5558632,
"energy_per_atom": -5.52779316,
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"updated_at": "2021-11-28T01:34:57.543000Z",
"spacegroup": 19
},
{
"id": "mp-1227588",
"created_at": "2022-09-04T14:40:18.818035Z",
"structure_string": "Ca4 Mn3 Sb1 O12\n1.0\n-5.409822 -0.002981 0.068768\n-0.071325 0.006365 -5.502948\n-0.003978 -7.713707 0.009192\nCa Mn Sb O\n4 3 1 12\ndirect\n0.992907 0.958521 0.733149 Ca\n0.007095 0.041466 0.266851 Ca\n0.511375 0.449258 0.733936 Ca\n0.488617 0.550748 0.266063 Ca\n0.500009 0.000006 0.500005 Mn\n0.499997 0.000004 0.999999 Mn\n0.000005 0.500002 0.499998 Mn\n0.000003 0.500012 0.000000 Sb\n0.711358 0.710203 0.538537 O\n0.301592 0.296768 0.046996 O\n0.288639 0.289791 0.461464 O\n0.698404 0.703229 0.953003 O\n0.084876 0.523341 0.748457 O\n0.915118 0.476649 0.251541 O\n0.790793 0.212071 0.538433 O\n0.202185 0.799139 0.047329 O\n0.209207 0.787926 0.461570 O\n0.797819 0.200863 0.952668 O\n0.420459 0.023086 0.751985 O\n0.579542 0.976915 0.248016 O\n",
"nsites": 20,
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"O"
],
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"density": 4.619078227241305,
"density_atomic": 0.087079844870801,
"volume": 229.67427226901572,
"volume_molar": 6.915653982772885,
"formula_full": "Ca4 Mn3 Sb1 O12",
"formula_reduced": "Ca4Mn3SbO12",
"formula_anonymous": "AB3C4D12",
"energy": -149.94333559999998,
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"updated_at": "2021-11-28T01:34:53.661000Z",
"spacegroup": 2
},
{
"id": "mp-1206238",
"created_at": "2022-09-04T14:40:18.817573Z",
"structure_string": "Mn2 Si2 As4\n1.0\n-2.912137 2.912137 5.460101\n2.912137 -2.912137 5.460101\n2.912137 2.912137 -5.460101\nMn Si As\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.102383 0.125000 0.477383 As\n0.647617 0.625000 0.522617 As\n0.875000 0.352383 0.977383 As\n0.375000 0.897617 0.022617 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.175440444733782,
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"volume": 185.2184613827653,
"volume_molar": 13.942645572470461,
"formula_full": "Mn2 Si2 As4",
"formula_reduced": "MnSiAs2",
"formula_anonymous": "ABC2",
"energy": -47.56048928,
"energy_per_atom": -5.94506116,
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"spacegroup": 122
},
{
"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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"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-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": [
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],
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{
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}