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{
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"results": [
{
"id": "mp-1217444",
"created_at": "2022-09-04T14:42:53.540977Z",
"structure_string": "Ti7 P12 C6 N2 O48\n1.0\n6.461823 -8.523985 0.000000\n6.461823 8.523985 0.000000\n-4.782421 0.000000 9.567755\nTi P C N O\n7 12 6 2 48\ndirect\n0.500000 0.500000 0.500000 Ti\n0.265045 0.379473 0.839019 Ti\n0.839019 0.265045 0.379473 Ti\n0.379473 0.839019 0.265045 Ti\n0.734955 0.620527 0.160981 Ti\n0.160981 0.734955 0.620527 Ti\n0.620527 0.160981 0.734955 Ti\n0.413281 0.520833 0.176223 P\n0.176223 0.413281 0.520833 P\n0.520833 0.176223 0.413281 P\n0.586719 0.479167 0.823777 P\n0.823777 0.586719 0.479167 P\n0.479167 0.823777 0.586719 P\n0.921399 0.329958 0.738904 P\n0.738904 0.921399 0.329958 P\n0.329958 0.738904 0.921399 P\n0.078601 0.670042 0.261096 P\n0.261096 0.078601 0.670042 P\n0.670042 0.261096 0.078601 P\n0.990036 0.023563 0.884754 C\n0.884754 0.990036 0.023563 C\n0.023563 0.884754 0.990036 C\n0.009964 0.976437 0.115246 C\n0.115246 0.009964 0.976437 C\n0.976437 0.115246 0.009964 C\n0.899925 0.899925 0.899925 N\n0.100075 0.100075 0.100075 N\n0.923685 0.478333 0.802285 O\n0.802285 0.923685 0.478333 O\n0.478333 0.802285 0.923685 O\n0.076315 0.521667 0.197715 O\n0.197715 0.076315 0.521667 O\n0.521667 0.197715 0.076315 O\n0.234523 0.183906 0.782025 O\n0.782025 0.234523 0.183906 O\n0.183906 0.782025 0.234523 O\n0.765477 0.816094 0.217975 O\n0.217975 0.765477 0.816094 O\n0.816094 0.217975 0.765477 O\n0.211856 0.359158 0.640023 O\n0.640023 0.211856 0.359158 O\n0.359158 0.640023 0.211856 O\n0.788144 0.640842 0.359977 O\n0.359977 0.788144 0.640842 O\n0.640842 0.359977 0.788144 O\n0.307413 0.401146 0.037744 O\n0.037744 0.307413 0.401146 O\n0.401146 0.037744 0.307413 O\n0.692587 0.598854 0.962256 O\n0.962256 0.692587 0.598854 O\n0.598854 0.962256 0.692587 O\n0.445961 0.470308 0.299116 O\n0.299116 0.445961 0.470308 O\n0.470308 0.299116 0.445961 O\n0.554039 0.529692 0.700884 O\n0.700884 0.554039 0.529692 O\n0.529692 0.700884 0.554039 O\n0.450567 0.422694 0.850617 O\n0.850617 0.450567 0.422694 O\n0.422694 0.850617 0.450567 O\n0.549433 0.577306 0.149383 O\n0.149383 0.549433 0.577306 O\n0.577306 0.149383 0.549433 O\n0.289730 0.581056 0.887249 O\n0.887249 0.289730 0.581056 O\n0.581056 0.887249 0.289730 O\n0.710270 0.418944 0.112751 O\n0.112751 0.710270 0.418944 O\n0.418944 0.112751 0.710270 O\n0.067363 0.332781 0.814994 O\n0.814994 0.067363 0.332781 O\n0.332781 0.814994 0.067363 O\n0.932637 0.667219 0.185006 O\n0.185006 0.932637 0.667219 O\n0.667219 0.185006 0.932637 O\n",
"nsites": 75,
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"elements": [
"Ti",
"P",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-P-Ti",
"density": 2.4810615555956015,
"density_atomic": 0.07115795971860023,
"volume": 1053.9931203282588,
"volume_molar": 8.463059907584523,
"formula_full": "Ti7 P12 C6 N2 O48",
"formula_reduced": "Ti7P12C6(NO24)2",
"formula_anonymous": "A2B6C7D12E48",
"energy": -595.46131758,
"energy_per_atom": -7.9394842344,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -561.76331758,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.5354582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.548000Z",
"spacegroup": 148
},
{
"id": "mp-1234130",
"created_at": "2022-09-04T14:42:53.543019Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.649304 -0.106026 -0.096416\n4.383143 -7.640721 -0.078821\n4.400747 -2.623540 -7.162894\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.033607 0.985581 0.987871 Mg\n0.087346 0.640260 0.638583 Ti\n0.466657 0.843474 0.840898 Ti\n0.938744 0.369466 0.340172 Ti\n0.631601 0.125551 0.116730 Fe\n0.516142 0.494610 0.499109 Fe\n0.276745 0.192992 0.289783 Co\n0.278295 0.245292 0.545503 P\n0.278374 0.938555 0.231596 P\n0.259659 0.547010 0.951189 P\n0.777764 0.446109 0.033146 P\n0.783090 0.034085 0.735018 P\n0.781968 0.741197 0.446010 P\n0.100856 0.108954 0.289260 O\n0.060400 0.531104 0.099474 O\n0.100264 0.310827 0.490077 O\n0.253158 0.081876 0.736333 O\n0.457331 0.187165 0.384744 O\n0.289277 0.402822 0.567217 O\n0.257011 0.925074 0.076114 O\n0.288729 0.748181 0.398467 O\n0.596424 0.596894 0.986300 O\n0.290006 0.559382 0.754248 O\n0.820595 0.251979 0.038009 O\n0.603775 0.985592 0.805904 O\n0.457669 0.980068 0.172766 O\n0.256149 0.736364 0.927187 O\n0.746771 0.435865 0.230638 O\n0.412652 0.373032 0.025610 O\n0.755803 0.233480 0.577907 O\n0.821340 0.036876 0.886108 O\n0.752355 0.583641 0.436470 O\n0.597634 0.813603 0.596865 O\n0.825084 0.889923 0.249344 O\n0.953390 0.658360 0.509380 O\n0.952028 0.507959 0.882077 O\n0.960047 0.885367 0.652463 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.23572110968241,
"density_atomic": 0.0793719346370158,
"volume": 466.1597347879778,
"volume_molar": 7.5872419987499224,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.91894826,
"energy_per_atom": -8.10591752054054,
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"total_magnetization": 9.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.065000Z",
"spacegroup": 1
},
{
"id": "mp-1200089",
"created_at": "2022-09-04T14:42:53.546345Z",
"structure_string": "Ca4 Zn8 As8 O34\n1.0\n3.904387 9.909784 0.000000\n-3.904387 9.909784 0.000000\n0.000000 2.133702 9.728388\nCa Zn As O\n4 8 8 34\ndirect\n0.158734 0.637788 0.406008 Ca\n0.362212 0.841266 0.093992 Ca\n0.841266 0.362212 0.593992 Ca\n0.637788 0.158734 0.906008 Ca\n0.998330 0.189321 0.297542 Zn\n0.810679 0.001670 0.202458 Zn\n0.001670 0.810679 0.702458 Zn\n0.189321 0.998330 0.797542 Zn\n0.786500 0.639204 0.011881 Zn\n0.360796 0.213500 0.488119 Zn\n0.213500 0.360796 0.988119 Zn\n0.639204 0.786500 0.511881 Zn\n0.001587 0.503826 0.295901 As\n0.496174 0.998413 0.204099 As\n0.998413 0.496174 0.704099 As\n0.503826 0.001587 0.795901 As\n0.833229 0.288021 0.016542 As\n0.711979 0.166771 0.483458 As\n0.166771 0.711979 0.983458 As\n0.288021 0.833229 0.516542 As\n0.211266 0.406920 0.331093 O\n0.593080 0.788734 0.168907 O\n0.788734 0.593080 0.668907 O\n0.406920 0.211266 0.831093 O\n0.026763 0.142443 0.108401 O\n0.857557 0.973237 0.391599 O\n0.973237 0.857557 0.891599 O\n0.142443 0.026763 0.608401 O\n0.989749 0.544979 0.120299 O\n0.455021 0.010251 0.379701 O\n0.010251 0.455021 0.879701 O\n0.544979 0.989749 0.620299 O\n0.695333 0.514481 0.037554 O\n0.485519 0.304667 0.462446 O\n0.304667 0.485519 0.962446 O\n0.514481 0.695333 0.537554 O\n0.845614 0.709207 0.369863 O\n0.290793 0.154386 0.130137 O\n0.154386 0.290793 0.630137 O\n0.709207 0.845614 0.869863 O\n0.081648 0.766836 0.155215 O\n0.233164 0.918352 0.344785 O\n0.918352 0.233164 0.844785 O\n0.766836 0.081648 0.655215 O\n0.958129 0.375962 0.368214 O\n0.624038 0.041871 0.131786 O\n0.041871 0.624038 0.631786 O\n0.375962 0.958129 0.868214 O\n0.778037 0.277052 0.430010 O\n0.722948 0.221963 0.069990 O\n0.221963 0.722948 0.569990 O\n0.277052 0.778037 0.930010 O\n0.334448 0.665552 0.250000 O\n0.665552 0.334448 0.750000 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
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"Zn",
"As",
"O"
],
"chemical_system": "As-Ca-O-Zn",
"density": 4.029810282880568,
"density_atomic": 0.07173082639720746,
"volume": 752.8144134430643,
"volume_molar": 8.395471044279573,
"formula_full": "Ca4 Zn8 As8 O34",
"formula_reduced": "Ca2Zn4As4O17",
"formula_anonymous": "A2B4C4D17",
"energy": -329.50063758,
"energy_per_atom": -6.101863658888889,
"energy_above_hull": null,
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"energy_uncorrected": -306.14263758,
"band_gap": 0.0569999999999999,
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"updated_at": "2021-11-28T01:35:57.200000Z",
"spacegroup": 15
},
{
"id": "mp-1218772",
"created_at": "2022-09-04T14:42:53.547717Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.509283 0.000000 0.000000\n-2.448507 9.102013 0.000000\n-2.664157 -2.348201 11.572221\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.553431 0.950939 0.149159 Sr\n0.350371 0.149847 0.547294 Sr\n0.843757 0.648079 0.048940 Sr\n0.249996 0.250386 0.249051 Sr\n0.649595 0.850729 0.449485 Sr\n0.048615 0.449182 0.653427 Sr\n0.751741 0.749913 0.751088 Ca\n0.147315 0.347520 0.949499 Ca\n0.948523 0.550759 0.352744 Nd\n0.457762 0.052181 0.849247 Nd\n0.500019 0.500473 0.501829 Mn\n0.699639 0.300450 0.098580 Mn\n0.101601 0.900803 0.299847 Mn\n0.901868 0.100495 0.701458 Mn\n0.296397 0.697236 0.898347 Mn\n0.600590 0.402334 0.801123 Mn\n0.798914 0.199133 0.400307 Mn\n0.201509 0.799118 0.602294 Mn\n0.001753 0.000146 0.998617 Mn\n0.398188 0.599435 0.197924 Mn\n0.061824 0.938588 0.683810 O\n0.248041 0.735208 0.275897 O\n0.664105 0.347089 0.473394 O\n0.436125 0.529499 0.875859 O\n0.861950 0.143593 0.073243 O\n0.734442 0.254706 0.726539 O\n0.941493 0.057090 0.326994 O\n0.331606 0.656036 0.519553 O\n0.146292 0.864529 0.917376 O\n0.515673 0.448377 0.118400 O\n0.527436 0.480452 0.660305 O\n0.730505 0.281245 0.259188 O\n0.125873 0.870692 0.458862 O\n0.920390 0.083701 0.861081 O\n0.327287 0.677641 0.058472 O\n0.877905 0.128256 0.544950 O\n0.072301 0.925545 0.139776 O\n0.490498 0.528956 0.342710 O\n0.293034 0.724639 0.741731 O\n0.692686 0.323129 0.941172 O\n0.152937 0.359114 0.446419 O\n0.357844 0.147070 0.038852 O\n0.748188 0.739671 0.250555 O\n0.551287 0.948233 0.658660 O\n0.937570 0.556781 0.849182 O\n0.253420 0.240509 0.757658 O\n0.449866 0.049414 0.348954 O\n0.854909 0.651190 0.550514 O\n0.655030 0.854428 0.941592 O\n0.037900 0.455460 0.158043 O\n",
"nsites": 50,
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"elements": [
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"Nd",
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],
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"density": 5.504809046947864,
"density_atomic": 0.08616298819275534,
"volume": 580.2955659818219,
"volume_molar": 6.989243161492799,
"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
"formula_reduced": "Sr3CaNdMn5O15",
"formula_anonymous": "ABC3D5E15",
"energy": -392.73139867,
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"updated_at": "2021-11-28T01:35:57.831000Z",
"spacegroup": 1
},
{
"id": "mp-1227126",
"created_at": "2022-09-04T14:42:56.530656Z",
"structure_string": "Ca2 Y2 Mn4 O12\n1.0\n5.354690 0.001048 -0.000002\n0.001086 5.553720 0.000011\n-0.000003 0.000014 7.577263\nCa Y Mn O\n2 2 4 12\ndirect\n0.511267 0.553069 0.250002 Ca\n0.011294 0.946982 0.750000 Ca\n0.983718 0.063494 0.249998 Y\n0.483722 0.436455 0.750003 Y\n0.999446 0.503780 0.000138 Mn\n0.499467 0.996214 0.500088 Mn\n0.999449 0.503793 0.499855 Mn\n0.499464 0.996226 0.999914 Mn\n0.802753 0.802155 0.049783 O\n0.707920 0.291027 0.453376 O\n0.207771 0.209029 0.546643 O\n0.302637 0.697803 0.950242 O\n0.207790 0.209001 0.953360 O\n0.302638 0.697813 0.549767 O\n0.802770 0.802129 0.450218 O\n0.707919 0.291038 0.046614 O\n0.399286 0.973710 0.250016 O\n0.085673 0.468385 0.249992 O\n0.585670 0.031627 0.749988 O\n0.899347 0.526270 0.750005 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 4.935225041089429,
"density_atomic": 0.08875633022205323,
"volume": 225.3360402572234,
"volume_molar": 6.78502676365013,
"formula_full": "Ca2 Y2 Mn4 O12",
"formula_reduced": "CaYMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -168.43205430999998,
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"updated_at": "2021-11-28T01:35:55.331000Z",
"spacegroup": 31
},
{
"id": "mp-1239248",
"created_at": "2022-09-04T14:42:58.411023Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n6.941699 0.000000 0.000000\n0.000000 7.196391 0.000000\n0.000000 0.000000 12.410583\nZr Cr Cu S\n4 4 4 16\ndirect\n0.073985 0.250000 0.023446 Zr\n0.926015 0.750000 0.976554 Zr\n0.426015 0.750000 0.523446 Zr\n0.573985 0.250000 0.476554 Zr\n0.003878 0.750000 0.229505 Cr\n0.996122 0.250000 0.770495 Cr\n0.496122 0.250000 0.729505 Cr\n0.503878 0.750000 0.270495 Cr\n0.176741 0.250000 0.379359 Cu\n0.823259 0.750000 0.620641 Cu\n0.323259 0.750000 0.879359 Cu\n0.676741 0.250000 0.120641 Cu\n0.126079 0.498126 0.871970 S\n0.873921 0.501874 0.128030 S\n0.373921 0.501874 0.371970 S\n0.626079 0.498126 0.628030 S\n0.626079 0.001874 0.628030 S\n0.373921 0.998126 0.371970 S\n0.873921 0.998126 0.128030 S\n0.126079 0.001874 0.871970 S\n0.866798 0.250000 0.392109 S\n0.133202 0.750000 0.607891 S\n0.633202 0.750000 0.892109 S\n0.366798 0.250000 0.107891 S\n0.287146 0.750000 0.135024 S\n0.712854 0.250000 0.864976 S\n0.212854 0.250000 0.635024 S\n0.787146 0.750000 0.364976 S\n",
"nsites": 28,
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"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 3.5893434579369567,
"density_atomic": 0.045163263647238085,
"volume": 619.9729102551762,
"volume_molar": 13.334157617655425,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -180.84056704,
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"updated_at": "2021-11-28T01:36:00.436000Z",
"spacegroup": 62
},
{
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