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{
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{
"id": "mp-1204640",
"created_at": "2022-09-04T14:47:17.159633Z",
"structure_string": "Cd16 S4 O46\n1.0\n-4.872646 -8.442081 0.000000\n-4.879107 8.445760 0.000000\n0.000000 0.000000 -12.754106\nCd S O\n16 4 46\ndirect\n0.935962 0.172862 0.471998 Cd\n0.827532 0.763464 0.472965 Cd\n0.236659 0.063775 0.472862 Cd\n0.064038 0.827138 0.971998 Cd\n0.172468 0.236536 0.972965 Cd\n0.763340 0.936225 0.972862 Cd\n0.052158 0.593275 0.464557 Cd\n0.406836 0.458702 0.464382 Cd\n0.541251 0.948619 0.464657 Cd\n0.947842 0.406725 0.964557 Cd\n0.593164 0.541298 0.964382 Cd\n0.458749 0.051381 0.964657 Cd\n0.667049 0.333502 0.341960 Cd\n0.332951 0.666498 0.841960 Cd\n0.666770 0.333777 0.576148 Cd\n0.333230 0.666223 0.076148 Cd\n0.333481 0.666971 0.321247 S\n0.666519 0.333029 0.821247 S\n0.000089 0.999962 0.720395 S\n0.999911 0.000038 0.220395 S\n0.333571 0.666722 0.446164 O\n0.666429 0.333278 0.946164 O\n0.404129 0.570362 0.288500 O\n0.429669 0.834479 0.288791 O\n0.165247 0.595680 0.289072 O\n0.595871 0.429638 0.788500 O\n0.570331 0.165521 0.788791 O\n0.834753 0.404320 0.789072 O\n0.000016 0.999634 0.600661 O\n0.999984 0.000366 0.100661 O\n0.002147 0.146127 0.256810 O\n0.853849 0.856234 0.256632 O\n0.144078 0.998308 0.256627 O\n0.997853 0.853873 0.756810 O\n0.146151 0.143766 0.756632 O\n0.855922 0.001692 0.756627 O\n0.746941 0.925697 0.437099 O\n0.073979 0.821172 0.436680 O\n0.178820 0.252943 0.436696 O\n0.253059 0.074303 0.937099 O\n0.926021 0.178828 0.936680 O\n0.821180 0.747057 0.936696 O\n0.863648 0.352161 0.436198 O\n0.648094 0.512181 0.437216 O\n0.487925 0.136358 0.436694 O\n0.136352 0.647839 0.936198 O\n0.351906 0.487819 0.937216 O\n0.512075 0.863642 0.936694 O\n0.731243 0.139777 0.576186 O\n0.861713 0.592061 0.576446 O\n0.408138 0.269099 0.576303 O\n0.268757 0.860223 0.076186 O\n0.138287 0.407939 0.076446 O\n0.591862 0.730901 0.076303 O\n0.166677 0.460100 0.620926 O\n0.539485 0.706323 0.621522 O\n0.293980 0.834164 0.620944 O\n0.833323 0.539900 0.120926 O\n0.460516 0.293677 0.121522 O\n0.706020 0.165836 0.120944 O\n0.445450 0.289147 0.218029 O\n0.710327 0.156225 0.218388 O\n0.843935 0.553786 0.218585 O\n0.554550 0.710853 0.718029 O\n0.289673 0.843775 0.718388 O\n0.156065 0.446214 0.718585 O\n",
"nsites": 66,
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"elements": [
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"S",
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],
"chemical_system": "Cd-O-S",
"density": 4.210292107658977,
"density_atomic": 0.06284448154958891,
"volume": 1050.211543998834,
"volume_molar": 9.582608705663503,
"formula_full": "Cd16 S4 O46",
"formula_reduced": "Cd8S2O23",
"formula_anonymous": "A2B8C23",
"energy": -301.35291986,
"energy_per_atom": -4.565953331212121,
"energy_above_hull": null,
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"energy_uncorrected": -293.94691986,
"band_gap": 0.1422,
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"is_magnetic": true,
"total_magnetization": 20.0000928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.721000Z",
"spacegroup": 173
},
{
"id": "mp-1223399",
"created_at": "2022-09-04T14:47:17.163221Z",
"structure_string": "La10 S14\n1.0\n7.769566 7.780395 0.000000\n-7.769566 7.780395 0.000000\n0.000000 0.017798 5.421449\nLa S\n10 14\ndirect\n0.832347 0.832347 0.542724 La\n0.162592 0.162592 0.544256 La\n0.638804 0.347265 0.544220 La\n0.347265 0.638804 0.544220 La\n0.166964 0.819037 0.046985 La\n0.819037 0.166964 0.046985 La\n0.329149 0.329149 0.033075 La\n0.660080 0.660080 0.037925 La\n0.502085 0.995692 0.829860 La\n0.995692 0.502085 0.829860 La\n0.057459 0.260306 0.014882 S\n0.923488 0.727148 0.040582 S\n0.417578 0.771959 0.037742 S\n0.569041 0.226662 0.036236 S\n0.771959 0.417578 0.037742 S\n0.226662 0.569041 0.036236 S\n0.260306 0.057459 0.014882 S\n0.727148 0.923488 0.040582 S\n0.409005 0.204974 0.535372 S\n0.576869 0.778519 0.543906 S\n0.118940 0.795037 0.547225 S\n0.795037 0.118940 0.547225 S\n0.204974 0.409005 0.535372 S\n0.778519 0.576869 0.543906 S\n",
"nsites": 24,
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"elements": [
"La",
"S"
],
"chemical_system": "La-S",
"density": 4.656316417067512,
"density_atomic": 0.03661571027522319,
"volume": 655.4563551984438,
"volume_molar": 16.44687680433994,
"formula_full": "La10 S14",
"formula_reduced": "La5S7",
"formula_anonymous": "A5B7",
"energy": -160.79869032,
"energy_per_atom": -6.69994543,
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"spacegroup": 8
},
{
"id": "mp-1216354",
"created_at": "2022-09-04T14:47:17.169350Z",
"structure_string": "V2 Cr2 P4\n1.0\n3.115399 0.000000 0.000000\n0.000000 5.404678 0.000000\n0.000000 0.000000 6.065615\nV Cr P\n2 2 4\ndirect\n0.000000 0.505324 0.441714 V\n0.000000 0.005324 0.558286 V\n0.500000 0.491260 0.060721 Cr\n0.500000 0.991260 0.939279 Cr\n0.500000 0.314380 0.692976 P\n0.500000 0.814380 0.307024 P\n0.000000 0.689036 0.823352 P\n0.000000 0.189036 0.176648 P\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cr-P-V",
"density": 5.3616964928401325,
"density_atomic": 0.07833063461429052,
"volume": 102.1311781704944,
"volume_molar": 7.688104136591956,
"formula_full": "V2 Cr2 P4",
"formula_reduced": "VCrP2",
"formula_anonymous": "ABC2",
"energy": -64.51120289,
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"updated_at": "2021-11-28T01:38:03.284000Z",
"spacegroup": 26
},
{
"id": "mp-731306",
"created_at": "2022-09-04T14:47:17.202672Z",
"structure_string": "Nb4 Br20 N8\n1.0\n7.436647 0.000000 0.000000\n0.000000 7.436647 0.000000\n0.000000 0.000000 19.978253\nNb Br N\n4 20 8\ndirect\n0.500000 0.500000 0.406049 Nb\n0.000000 0.000000 0.906049 Nb\n0.500000 0.500000 0.593951 Nb\n0.000000 0.000000 0.093951 Nb\n0.785243 0.683610 0.393877 Br\n0.214757 0.316390 0.393877 Br\n0.714757 0.183610 0.893877 Br\n0.285243 0.816390 0.893877 Br\n0.683610 0.214757 0.393877 Br\n0.316390 0.785243 0.393877 Br\n0.183610 0.285243 0.893877 Br\n0.816390 0.714757 0.893877 Br\n0.214757 0.316390 0.606123 Br\n0.785243 0.683610 0.606123 Br\n0.285243 0.816390 0.106123 Br\n0.714757 0.183610 0.106123 Br\n0.316390 0.785243 0.606123 Br\n0.683610 0.214757 0.606123 Br\n0.816390 0.714757 0.106123 Br\n0.183610 0.285243 0.106123 Br\n0.500000 0.500000 0.265324 Br\n0.000000 0.000000 0.765324 Br\n0.500000 0.500000 0.734676 Br\n0.000000 0.000000 0.234676 Br\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Br",
"N"
],
"chemical_system": "Br-N-Nb",
"density": 3.1287274369195677,
"density_atomic": 0.02896263929911726,
"volume": 1104.871682083729,
"volume_molar": 20.792789972644332,
"formula_full": "Nb4 Br20 N8",
"formula_reduced": "NbBr5N2",
"formula_anonymous": "AB2C5",
"energy": -124.40653494,
"energy_per_atom": -3.887704216875,
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"updated_at": "2021-11-28T01:38:00.796000Z",
"spacegroup": 128
},
{
"id": "mp-1174561",
"created_at": "2022-09-04T14:47:17.205536Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.026153 0.000000 0.000000\n1.268366 4.961691 0.000000\n0.446869 1.234088 17.076077\nLi Mn Co O\n8 2 4 14\ndirect\n0.429855 0.142462 0.855881 Li\n0.851999 0.283308 0.713159 Li\n0.285555 0.421793 0.572000 Li\n0.714445 0.578207 0.428000 Li\n0.148001 0.716692 0.286841 Li\n0.570145 0.857538 0.144119 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.706352 0.572416 0.926747 Mn\n0.293648 0.427584 0.073253 Mn\n0.137313 0.714507 0.781715 Co\n0.568620 0.864072 0.636298 Co\n0.431380 0.135928 0.363702 Co\n0.862687 0.285493 0.218285 Co\n0.038756 0.844747 0.886644 O\n0.520322 0.976293 0.742037 O\n0.918579 0.116559 0.609477 O\n0.356636 0.281351 0.453320 O\n0.763470 0.406793 0.320128 O\n0.234932 0.554577 0.178206 O\n0.618796 0.701094 0.032615 O\n0.765068 0.445423 0.821794 O\n0.236530 0.593207 0.679872 O\n0.643364 0.718649 0.546680 O\n0.081421 0.883441 0.390523 O\n0.479678 0.023707 0.257963 O\n0.961244 0.155253 0.113356 O\n0.381204 0.298906 0.967385 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.048644788931124,
"density_atomic": 0.10920671183141996,
"volume": 256.39449746663,
"volume_molar": 5.514441977976819,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.74858048,
"energy_per_atom": -6.491020731428571,
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"updated_at": "2021-11-28T01:38:05.058000Z",
"spacegroup": 2
},
{
"id": "mp-1247581",
"created_at": "2022-09-04T14:47:17.194025Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O22\n1.0\n7.705230 -0.045003 0.005125\n-0.045003 7.705230 0.005125\n0.004915 0.004915 7.711506\nSr Ca Ti Mn O\n1 7 1 7 22\ndirect\n0.252192 0.252192 0.227899 Sr\n0.254032 0.254032 0.740035 Ca\n0.248578 0.742973 0.242842 Ca\n0.259722 0.747788 0.733507 Ca\n0.742973 0.248578 0.242842 Ca\n0.747788 0.259722 0.733507 Ca\n0.748709 0.748709 0.248524 Ca\n0.749200 0.749200 0.695132 Ca\n0.990417 0.990417 0.978632 Ti\n0.001252 0.001252 0.502584 Mn\n0.994570 0.503586 0.006795 Mn\n0.999599 0.500954 0.496974 Mn\n0.503586 0.994570 0.006795 Mn\n0.500954 0.999599 0.496974 Mn\n0.507592 0.507592 0.987315 Mn\n0.501407 0.501407 0.508630 Mn\n0.957333 0.957333 0.755600 O\n0.031511 0.468397 0.253525 O\n0.962946 0.534961 0.753562 O\n0.468397 0.031511 0.253525 O\n0.534961 0.962946 0.753562 O\n0.539499 0.539499 0.751397 O\n0.246206 0.996340 0.987502 O\n0.249420 0.999115 0.537301 O\n0.255367 0.504479 0.985549 O\n0.252769 0.502556 0.528580 O\n0.754451 0.001207 0.056322 O\n0.754898 0.002935 0.453495 O\n0.743218 0.497196 0.059742 O\n0.745305 0.497319 0.456432 O\n0.996340 0.246206 0.987502 O\n0.999115 0.249420 0.537301 O\n0.001207 0.754451 0.056322 O\n0.002935 0.754898 0.453495 O\n0.504479 0.255367 0.985549 O\n0.502556 0.252769 0.528580 O\n0.497196 0.743218 0.059742 O\n0.497319 0.745305 0.456432 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 4.180490604769818,
"density_atomic": 0.08300196374535508,
"volume": 457.8204934594278,
"volume_molar": 7.255419616908772,
"formula_full": "Sr1 Ca7 Ti1 Mn7 O22",
"formula_reduced": "SrCa7TiMn7O22",
"formula_anonymous": "ABC7D7E22",
"energy": -296.10964359,
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"spacegroup": 8
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{
"id": "mp-865248",
"created_at": "2022-09-04T14:47:17.194466Z",
"structure_string": "Tm1 Nb1 Ru2\n1.0\n0.000000 3.259451 3.259451\n3.259451 0.000000 3.259451\n3.259451 3.259451 0.000000\nTm Nb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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"density": 11.124629215975434,
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"volume": 69.25695058067261,
"volume_molar": 10.426877625129354,
"formula_full": "Tm1 Nb1 Ru2",
"formula_reduced": "TmNbRu2",
"formula_anonymous": "ABC2",
"energy": -34.67290933,
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"updated_at": "2021-11-28T01:38:04.142000Z",
"spacegroup": 225
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{
"id": "mp-886845",
"created_at": "2022-09-04T14:47:17.196194Z",
"structure_string": "Cr4 P4 O20\n1.0\n8.386779 0.000000 0.000000\n-1.975407 9.097512 0.000000\n-0.127539 -1.343172 5.002188\nCr P O\n4 4 20\ndirect\n0.557023 0.749713 0.227722 Cr\n0.056338 0.313390 0.267219 Cr\n0.943662 0.686610 0.732781 Cr\n0.442977 0.250287 0.772278 Cr\n0.845549 0.723890 0.079951 P\n0.810202 0.133403 0.515429 P\n0.189799 0.866597 0.484571 P\n0.154451 0.276110 0.920049 P\n0.675496 0.665478 0.102776 O\n0.910643 0.023447 0.119805 O\n0.417007 0.834505 0.119265 O\n0.930024 0.555067 0.190297 O\n0.171429 0.361829 0.102232 O\n0.662465 0.027171 0.370190 O\n0.495123 0.489594 0.313289 O\n0.211241 0.620223 0.398231 O\n0.947347 0.220587 0.436591 O\n0.817075 0.908187 0.626702 O\n0.182925 0.091813 0.373298 O\n0.052653 0.779413 0.563409 O\n0.788759 0.379777 0.601769 O\n0.504877 0.510406 0.686711 O\n0.337535 0.972829 0.629810 O\n0.828571 0.638171 0.897768 O\n0.069976 0.444933 0.809703 O\n0.582993 0.165495 0.880735 O\n0.089357 0.976553 0.880195 O\n0.324504 0.334522 0.897224 O\n",
"nsites": 28,
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"elements": [
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"volume": 381.6610547930754,
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"formula_full": "Cr4 P4 O20",
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"spacegroup": 2
},
{
"id": "mp-560600",
"created_at": "2022-09-04T14:47:17.202200Z",
"structure_string": "Cs2 Ni2 Pd2 F10\n1.0\n-3.326860 3.794280 5.363656\n3.326860 -3.794280 5.363656\n3.326860 3.794280 -5.363656\nCs Ni Pd F\n2 2 2 10\ndirect\n0.869069 0.619069 0.250000 Cs\n0.130931 0.380931 0.750000 Cs\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.442105 0.653537 0.335667 F\n0.557895 0.893563 0.211432 F\n0.182130 0.346463 0.288568 F\n0.817870 0.106437 0.164333 F\n0.557895 0.346463 0.664333 F\n0.442105 0.106437 0.788568 F\n0.820059 0.070059 0.750000 F\n0.179941 0.929941 0.250000 F\n0.182130 0.893563 0.835667 F\n0.817870 0.653537 0.711432 F\n",
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"elements": [
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"F"
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