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{
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"results": [
{
"id": "mp-1225473",
"created_at": "2022-09-04T14:39:06.154522Z",
"structure_string": "Er2 Si2 Pd2\n1.0\n2.122062 5.161318 0.000000\n-2.122062 5.161318 0.000000\n0.000000 4.658680 5.130905\nEr Si Pd\n2 2 2\ndirect\n0.451675 0.451675 0.308419 Er\n0.548325 0.548325 0.691581 Er\n0.152579 0.152579 0.898461 Si\n0.847421 0.847421 0.101539 Si\n0.816650 0.816650 0.743174 Pd\n0.183350 0.183350 0.256826 Pd\n",
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{
"id": "mp-1978268",
"created_at": "2022-09-04T14:39:06.060699Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.811030 0.148390 0.676560\n-1.588264 11.428565 2.624156\n-2.973433 -0.237420 12.501390\nLi Mn Co O\n14 4 6 24\ndirect\n0.000010 0.833342 0.666646 Li\n0.499969 0.833325 0.166676 Li\n0.998690 0.254827 0.999722 Li\n0.502192 0.251794 0.501396 Li\n0.497851 0.414853 0.831934 Li\n0.001353 0.411839 0.333610 Li\n0.479119 0.593578 0.166020 Li\n0.981262 0.590412 0.667906 Li\n0.520812 0.073088 0.167344 Li\n0.018752 0.076239 0.665404 Li\n0.994474 0.749570 0.008316 Li\n0.495427 0.750204 0.508204 Li\n0.504558 0.916458 0.825144 Li\n0.005537 0.917094 0.325013 Li\n0.515553 0.994201 0.507140 Mn\n0.014300 0.995342 0.007295 Mn\n0.484398 0.672471 0.826137 Mn\n0.985764 0.671336 0.326112 Mn\n0.000013 0.333320 0.666673 Co\n0.484684 0.501876 0.500345 Co\n0.515268 0.164774 0.833005 Co\n0.500031 0.333339 0.166661 Co\n0.981502 0.500634 0.999471 Co\n0.018549 0.166050 0.333847 Co\n0.526478 0.111710 0.998398 O\n0.026983 0.109858 0.498190 O\n0.973039 0.556814 0.835115 O\n0.473442 0.554987 0.334956 O\n0.008341 0.443494 0.163743 O\n0.478835 0.450885 0.664425 O\n0.991703 0.223170 0.169585 O\n0.521188 0.215763 0.668912 O\n0.491331 0.281917 0.337036 O\n0.993456 0.282806 0.832711 O\n0.508709 0.384753 0.996283 O\n0.006544 0.383851 0.500622 O\n0.465157 0.619908 0.993432 O\n0.967177 0.620722 0.491292 O\n0.534865 0.046768 0.339881 O\n0.032781 0.045927 0.842067 O\n0.995553 0.778223 0.835377 O\n0.496303 0.777202 0.334423 O\n0.503639 0.889477 0.998948 O\n0.004463 0.888457 0.497920 O\n0.508949 0.962908 0.652898 O\n0.009015 0.963833 0.153538 O\n0.491066 0.703755 0.680401 O\n0.990916 0.702846 0.179822 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087376223837956,
"density_atomic": 0.11204324037049754,
"volume": 428.40603182554,
"volume_molar": 5.374836304346753,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -314.44435319,
"energy_per_atom": -6.550924024791667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.291000Z",
"spacegroup": 2
},
{
"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": [
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"Mg",
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"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,
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"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
},
{
"id": "mp-1030613",
"created_at": "2022-09-04T14:39:06.110351Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.718936 -2.977284 0.000000\n1.718936 2.977284 0.000000\n0.000000 0.000000 39.098958\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.329225 Te\n0.000000 0.000000 0.705246 Te\n0.000000 0.000000 0.234373 Te\n0.000000 0.000000 0.609832 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281782 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657550 W\n0.333333 0.666667 0.052114 Se\n0.333333 0.666667 0.427692 Se\n0.333333 0.666667 0.135757 Se\n0.333333 0.666667 0.511612 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.7500881773712385,
"density_atomic": 0.02998514105802403,
"volume": 400.19821740304263,
"volume_molar": 20.083749975851706,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.14775143,
"energy_per_atom": -6.8456459525,
"energy_above_hull": null,
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"band_gap": 1.2546,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.566000Z",
"spacegroup": 156
},
{
"id": "mp-631592",
"created_at": "2022-09-04T14:39:06.116954Z",
"structure_string": "Re2 Ru1 Br1\n1.0\n0.000000 3.136621 3.136621\n3.136621 0.000000 3.136621\n3.136621 3.136621 0.000000\nRe Ru Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Ru",
"Br"
],
"chemical_system": "Br-Re-Ru",
"density": 14.888903045940932,
"density_atomic": 0.06481027411916028,
"volume": 61.71860950079601,
"volume_molar": 9.291953848131673,
"formula_full": "Re2 Ru1 Br1",
"formula_reduced": "Re2RuBr",
"formula_anonymous": "ABC2",
"energy": -31.65836638,
"energy_per_atom": -7.914591595,
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"energy_uncorrected": -31.12436638,
"band_gap": 0.0,
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"total_magnetization": 0.0075772,
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"updated_at": "2021-11-28T01:34:41.561000Z",
"spacegroup": 225
},
{
"id": "mp-2089",
"created_at": "2022-09-04T14:39:06.118221Z",
"structure_string": "Zr2 Te6\n1.0\n3.950031 0.000000 0.000000\n0.000000 5.986970 0.000000\n0.000000 1.243792 10.352691\nZr Te\n2 6\ndirect\n0.250000 0.716564 0.662825 Zr\n0.750000 0.283436 0.337175 Zr\n0.250000 0.556582 0.174931 Te\n0.750000 0.443418 0.825069 Te\n0.250000 0.082112 0.172429 Te\n0.750000 0.917888 0.827571 Te\n0.250000 0.237835 0.555030 Te\n0.750000 0.762165 0.444970 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Te-Zr",
"density": 6.430112720356544,
"density_atomic": 0.03267601971042435,
"volume": 244.82786064203003,
"volume_molar": 18.429847984449612,
"formula_full": "Zr2 Te6",
"formula_reduced": "ZrTe3",
"formula_anonymous": "AB3",
"energy": -44.220356370000005,
"energy_per_atom": -5.527544546250001,
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"total_magnetization": 4.12e-05,
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"updated_at": "2021-11-28T01:34:42.682000Z",
"spacegroup": 11
},
{
"id": "mp-754486",
"created_at": "2022-09-04T14:39:06.131952Z",
"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n6.632068 0.000000 0.000000\n0.000000 5.026363 0.000000\n0.000000 0.663656 8.436365\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.277051 0.246060 0.263200 Li\n0.722949 0.246060 0.263200 Li\n0.776016 0.752262 0.733968 Li\n0.223984 0.752262 0.733968 Li\n0.000000 0.234387 0.903040 Li\n0.000000 0.784503 0.342159 Mn\n0.500000 0.212835 0.664757 Mn\n0.500000 0.734681 0.419016 P\n0.000000 0.277072 0.588147 P\n0.000000 0.704137 0.036754 C\n0.500000 0.289985 0.953442 C\n0.000000 0.950382 0.069356 O\n0.500000 0.326552 0.099088 O\n0.000000 0.516210 0.152178 O\n0.312333 0.837628 0.327205 O\n0.687667 0.837628 0.327205 O\n0.000000 0.187439 0.417613 O\n0.500000 0.418209 0.442472 O\n0.000000 0.588962 0.576653 O\n0.500000 0.831693 0.590761 O\n0.182455 0.169285 0.688879 O\n0.817545 0.169285 0.688879 O\n0.500000 0.485824 0.839973 O\n0.000000 0.636517 0.891439 O\n0.500000 0.054574 0.897489 O\n",
"nsites": 25,
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"C",
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],
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"density": 2.6838890944860454,
"density_atomic": 0.08889591964185599,
"volume": 281.2277560175994,
"volume_molar": 6.774372529427683,
"formula_full": "Li5 Mn2 P2 C2 O14",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -185.63818622,
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"spacegroup": 6
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{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
"nsites": 56,
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"elements": [
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"F"
],
"chemical_system": "F-Mo-N-O",
"density": 2.6462096175709386,
"density_atomic": 0.05678485492396821,
"volume": 986.1784462596746,
"volume_molar": 10.6051882461676,
"formula_full": "Mo8 N12 O16 F20",
"formula_reduced": "Mo2N3O4F5",
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"energy": -333.33249751,
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"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 58
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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",
"nsites": 44,
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"elements": [
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"volume": 1813.0859211350169,
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"formula_full": "Cs6 Sm14 Te24",
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"energy": -218.65606573,
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"updated_at": "2021-11-28T01:34:30.752000Z",
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