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{
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{
"id": "mp-997005",
"created_at": "2022-09-04T14:39:46.067623Z",
"structure_string": "Ca2 Ag2 O4\n1.0\n3.398801 -4.822494 0.000000\n3.398801 4.822494 0.000000\n0.000000 0.000000 3.347019\nCa Ag O\n2 2 4\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.777190 0.222810 0.500000 O\n0.708819 0.708819 0.000000 O\n0.291181 0.291181 0.000000 O\n0.222810 0.777190 0.500000 O\n",
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{
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"structure_string": "Sr8 Cr8 O28\n1.0\n7.125530 0.000000 0.000000\n0.143217 7.211211 0.000000\n0.554304 1.738075 12.952692\nSr Cr O\n8 8 28\ndirect\n0.076385 0.845834 0.155881 Sr\n0.234607 0.224656 0.351140 Sr\n0.331283 0.763621 0.859700 Sr\n0.373354 0.375828 0.637548 Sr\n0.626646 0.624172 0.362452 Sr\n0.668717 0.236379 0.140300 Sr\n0.765393 0.775344 0.648860 Sr\n0.923615 0.154166 0.844119 Sr\n0.154999 0.312665 0.088750 Cr\n0.164367 0.695169 0.408300 Cr\n0.230358 0.896517 0.608322 Cr\n0.432130 0.282667 0.894042 Cr\n0.567870 0.717333 0.105958 Cr\n0.769642 0.103483 0.391678 Cr\n0.835633 0.304831 0.591700 Cr\n0.845001 0.687335 0.911250 Cr\n0.014887 0.374152 0.655519 O\n0.065120 0.478273 0.154176 O\n0.005655 0.830588 0.951541 O\n0.082740 0.785361 0.526278 O\n0.075879 0.916703 0.711608 O\n0.306649 0.170390 0.166018 O\n0.302052 0.853061 0.336574 O\n0.300764 0.101958 0.543583 O\n0.310085 0.503406 0.445482 O\n0.291207 0.144774 0.834513 O\n0.295821 0.419193 0.977922 O\n0.377539 0.813545 0.046397 O\n0.403114 0.747005 0.655677 O\n0.502882 0.536602 0.198963 O\n0.497118 0.463398 0.801037 O\n0.596886 0.252995 0.344323 O\n0.622461 0.186455 0.953603 O\n0.704179 0.580807 0.022078 O\n0.708793 0.855226 0.165487 O\n0.689915 0.496594 0.554518 O\n0.699236 0.898042 0.456417 O\n0.697948 0.146939 0.663426 O\n0.693351 0.829610 0.833982 O\n0.924121 0.083297 0.288392 O\n0.917260 0.214639 0.473722 O\n0.994345 0.169412 0.048459 O\n0.934880 0.521727 0.845824 O\n0.985113 0.625848 0.344481 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.06611001592283779,
"volume": 665.5572440242015,
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"formula_full": "Sr8 Cr8 O28",
"formula_reduced": "Sr2Cr2O7",
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"energy": -337.92584469,
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"updated_at": "2021-11-28T01:34:32.097000Z",
"spacegroup": 2
},
{
"id": "mp-15077",
"created_at": "2022-09-04T14:39:40.352406Z",
"structure_string": "Ag28 As4 S24\n1.0\n10.647319 0.000000 0.000000\n0.000000 10.647319 0.000000\n0.000000 0.000000 10.647319\nAg As S\n28 4 24\ndirect\n0.149122 0.176989 0.488685 Ag\n0.649122 0.323011 0.511315 Ag\n0.850878 0.676989 0.011315 Ag\n0.323011 0.511315 0.649122 Ag\n0.011315 0.850878 0.676989 Ag\n0.511315 0.649122 0.323011 Ag\n0.176989 0.488685 0.149122 Ag\n0.488685 0.149122 0.176989 Ag\n0.676989 0.011315 0.850878 Ag\n0.823011 0.988685 0.350878 Ag\n0.988685 0.350878 0.823011 Ag\n0.350878 0.823011 0.988685 Ag\n0.256488 0.972003 0.766018 Ag\n0.756488 0.527997 0.233982 Ag\n0.743512 0.472003 0.733982 Ag\n0.527997 0.233982 0.756488 Ag\n0.733982 0.743512 0.472003 Ag\n0.233982 0.756488 0.527997 Ag\n0.972003 0.766018 0.256488 Ag\n0.766018 0.256488 0.972003 Ag\n0.472003 0.733982 0.743512 Ag\n0.027997 0.266018 0.243512 Ag\n0.266018 0.243512 0.027997 Ag\n0.243512 0.027997 0.266018 Ag\n0.602682 0.897318 0.102682 Ag\n0.897318 0.102682 0.602682 Ag\n0.102682 0.602682 0.897318 Ag\n0.397318 0.397318 0.397318 Ag\n0.995529 0.504471 0.495529 As\n0.504471 0.495529 0.995529 As\n0.495529 0.995529 0.504471 As\n0.004471 0.004471 0.004471 As\n0.369536 0.117698 0.616008 S\n0.869536 0.382302 0.383992 S\n0.630464 0.617698 0.883992 S\n0.382302 0.383992 0.869536 S\n0.883992 0.630464 0.617698 S\n0.383992 0.869536 0.382302 S\n0.117698 0.616008 0.369536 S\n0.616008 0.369536 0.117698 S\n0.617698 0.883992 0.630464 S\n0.882302 0.116008 0.130464 S\n0.116008 0.130464 0.882302 S\n0.130464 0.882302 0.116008 S\n0.734632 0.765368 0.234632 S\n0.528123 0.528123 0.528123 S\n0.765368 0.234632 0.734632 S\n0.265368 0.265368 0.265368 S\n0.116706 0.383294 0.616706 S\n0.383294 0.616706 0.116706 S\n0.616706 0.116706 0.383294 S\n0.883294 0.883294 0.883294 S\n0.471877 0.028123 0.971877 S\n0.028123 0.971877 0.471877 S\n0.971877 0.471877 0.028123 S\n0.234632 0.734632 0.765368 S\n",
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"density": 5.62606129032458,
"density_atomic": 0.04639457802950005,
"volume": 1207.0375974621934,
"volume_molar": 12.980268418802765,
"formula_full": "Ag28 As4 S24",
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"formula_anonymous": "AB6C7",
"energy": -212.98490159,
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"updated_at": "2021-11-28T01:34:44.099000Z",
"spacegroup": 198
},
{
"id": "mp-1101642",
"created_at": "2022-09-04T14:39:40.397183Z",
"structure_string": "Cr10 Sb3 Te7\n1.0\n3.539080 6.527016 0.000000\n-3.539080 6.527016 0.000000\n0.000000 3.332301 9.705317\nCr Sb Te\n10 3 7\ndirect\n0.002256 0.798559 0.950292 Cr\n0.399880 0.203808 0.150902 Cr\n0.801776 0.599822 0.351939 Cr\n0.201441 0.997744 0.049708 Cr\n0.203191 0.000859 0.549602 Cr\n0.596271 0.400587 0.249487 Cr\n0.599413 0.403729 0.750513 Cr\n0.999141 0.796809 0.450398 Cr\n0.400178 0.198224 0.648061 Cr\n0.796192 0.600120 0.849098 Cr\n0.433270 0.566730 0.000000 Sb\n0.233361 0.366408 0.400236 Sb\n0.633592 0.766639 0.599764 Sb\n0.967329 0.433749 0.100356 Te\n0.833564 0.966624 0.200273 Te\n0.366607 0.832833 0.300716 Te\n0.765746 0.234254 0.500000 Te\n0.167167 0.633393 0.699284 Te\n0.033376 0.166436 0.799727 Te\n0.566251 0.032671 0.899644 Te\n",
"nsites": 20,
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"elements": [
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"Sb",
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],
"chemical_system": "Cr-Sb-Te",
"density": 6.586334470839126,
"density_atomic": 0.044605171933778304,
"volume": 448.37849811883666,
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"formula_full": "Cr10 Sb3 Te7",
"formula_reduced": "Cr10Sb3Te7",
"formula_anonymous": "A3B7C10",
"energy": -134.21466765,
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},
{
"id": "mp-1193761",
"created_at": "2022-09-04T14:39:40.415548Z",
"structure_string": "Rb12 Fe4 S12\n1.0\n13.211519 0.000000 0.000000\n0.000000 8.044976 0.000000\n0.000000 6.398543 8.378389\nRb Fe S\n12 4 12\ndirect\n0.924195 0.645915 0.608513 Rb\n0.424195 0.354085 0.891487 Rb\n0.075805 0.354085 0.391487 Rb\n0.575805 0.645915 0.108513 Rb\n0.633429 0.613851 0.518768 Rb\n0.133429 0.386149 0.981232 Rb\n0.366571 0.386149 0.481232 Rb\n0.866571 0.613851 0.018768 Rb\n0.808384 0.133027 0.578466 Rb\n0.308384 0.866973 0.921534 Rb\n0.191616 0.866973 0.421534 Rb\n0.691616 0.133027 0.078466 Rb\n0.556599 0.936951 0.655970 Fe\n0.056599 0.063049 0.844030 Fe\n0.443401 0.063049 0.344030 Fe\n0.943401 0.936951 0.155970 Fe\n0.105657 0.859226 0.115292 S\n0.605657 0.140774 0.384708 S\n0.894343 0.140774 0.884708 S\n0.394343 0.859226 0.615292 S\n0.047499 0.881741 0.745307 S\n0.547499 0.118259 0.754693 S\n0.952501 0.118259 0.254693 S\n0.452501 0.881741 0.245307 S\n0.661617 0.658110 0.803473 S\n0.161617 0.341890 0.696527 S\n0.338383 0.341890 0.196527 S\n0.838383 0.658110 0.303473 S\n",
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"density": 3.0465123615795884,
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"volume": 890.508413159067,
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"formula_full": "Rb12 Fe4 S12",
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"energy": -126.33347618,
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"updated_at": "2021-11-28T01:34:34.407000Z",
"spacegroup": 14
},
{
"id": "mp-1247208",
"created_at": "2022-09-04T14:39:41.819350Z",
"structure_string": "Mn6 Al6 N10\n1.0\n5.560189 -0.238359 -0.597748\n-0.822447 6.183240 -0.054096\n-2.595967 -2.536600 7.265690\nMn Al N\n6 6 10\ndirect\n0.908867 0.443390 0.641998 Mn\n0.091133 0.556610 0.358002 Mn\n0.689848 0.786462 0.946897 Mn\n0.310152 0.213538 0.053103 Mn\n0.629265 0.593973 0.206673 Mn\n0.370735 0.406027 0.793327 Mn\n0.824413 0.248847 0.915747 Al\n0.175587 0.751153 0.084253 Al\n0.701715 0.912686 0.555114 Al\n0.298285 0.087314 0.444886 Al\n0.197586 0.891493 0.720812 Al\n0.802414 0.108507 0.279188 Al\n0.044580 0.153307 0.769956 N\n0.955420 0.846693 0.230044 N\n0.856074 0.673876 0.504204 N\n0.143926 0.326124 0.495796 N\n0.761271 0.507425 0.832035 N\n0.238729 0.492575 0.167965 N\n0.469813 0.988963 0.659601 N\n0.530187 0.011037 0.340399 N\n0.302275 0.735615 0.893290 N\n0.697725 0.264385 0.106710 N\n",
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],
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"volume": 236.73173089777936,
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"formula_full": "Mn6 Al6 N10",
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"updated_at": "2021-11-28T01:34:24.549000Z",
"spacegroup": 2
},
{
"id": "mp-1225036",
"created_at": "2022-09-04T14:39:41.841007Z",
"structure_string": "Gd1 Al6 Cu6\n1.0\n-2.543945 4.299902 4.356261\n2.543945 -4.299902 4.356261\n2.543945 4.299902 -4.356261\nGd Al Cu\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Gd\n0.348990 0.348990 0.000000 Al\n0.651010 0.651010 0.000000 Al\n0.653253 0.000000 0.653253 Al\n0.346747 0.000000 0.346747 Al\n0.796854 0.296854 0.500000 Al\n0.203146 0.703146 0.500000 Al\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.229276 0.500000 0.729276 Cu\n0.770724 0.500000 0.270724 Cu\n",
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],
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"volume": 190.60757612324525,
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"formula_full": "Gd1 Al6 Cu6",
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"formula_anonymous": "AB6C6",
"energy": -65.76275882,
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"updated_at": "2021-11-28T01:34:24.634000Z",
"spacegroup": 71
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{
"id": "mp-825375",
"created_at": "2022-09-04T14:39:41.841690Z",
"structure_string": "V4 Pb28 Cl8 O34\n1.0\n11.618517 6.443775 0.000000\n-11.618517 6.443775 0.000000\n0.000000 5.358533 10.194417\nV Pb Cl O\n4 28 8 34\ndirect\n0.189169 0.544142 0.174694 V\n0.455858 0.810831 0.325306 V\n0.810831 0.455858 0.825306 V\n0.544142 0.189169 0.674694 V\n0.970723 0.801010 0.180439 Pb\n0.198990 0.029277 0.319561 Pb\n0.029277 0.198990 0.819561 Pb\n0.801010 0.970723 0.680439 Pb\n0.718172 0.541338 0.077146 Pb\n0.458662 0.281828 0.422854 Pb\n0.281828 0.458662 0.922854 Pb\n0.541338 0.718172 0.577146 Pb\n0.291124 0.450032 0.455355 Pb\n0.549968 0.708876 0.044645 Pb\n0.708876 0.549968 0.544645 Pb\n0.450032 0.291124 0.955355 Pb\n0.038420 0.206637 0.306258 Pb\n0.793363 0.961580 0.193742 Pb\n0.961580 0.793363 0.693742 Pb\n0.206637 0.038420 0.806258 Pb\n0.839133 0.452709 0.300827 Pb\n0.547291 0.160867 0.199173 Pb\n0.160867 0.547291 0.699173 Pb\n0.452709 0.839133 0.800827 Pb\n0.076861 0.682435 0.419998 Pb\n0.317565 0.923139 0.080002 Pb\n0.923139 0.317565 0.580002 Pb\n0.682435 0.076861 0.919998 Pb\n0.906148 0.296371 0.060567 Pb\n0.703629 0.093852 0.439433 Pb\n0.093852 0.703629 0.939433 Pb\n0.296371 0.906148 0.560567 Pb\n0.122154 0.130072 0.062984 Cl\n0.869928 0.877846 0.437016 Cl\n0.877846 0.869928 0.937016 Cl\n0.130072 0.122154 0.562984 Cl\n0.637565 0.607586 0.300710 Cl\n0.392414 0.362435 0.199290 Cl\n0.362435 0.392414 0.699290 Cl\n0.607586 0.637565 0.800710 Cl\n0.906758 0.619641 0.112491 O\n0.380359 0.093242 0.387509 O\n0.093242 0.380359 0.887509 O\n0.619641 0.906758 0.612491 O\n0.884749 0.611087 0.377347 O\n0.388913 0.115251 0.122653 O\n0.115251 0.388913 0.622653 O\n0.611087 0.884749 0.877347 O\n0.885308 0.168813 0.485953 O\n0.831187 0.114692 0.014047 O\n0.114692 0.831187 0.514047 O\n0.168813 0.885308 0.985953 O\n0.344870 0.634809 0.042590 O\n0.365191 0.655130 0.457410 O\n0.655130 0.365191 0.957410 O\n0.634809 0.344870 0.542590 O\n0.088739 0.409550 0.142750 O\n0.590450 0.911261 0.357250 O\n0.911261 0.590450 0.857250 O\n0.409550 0.088739 0.642750 O\n0.143308 0.856692 0.250000 O\n0.856692 0.143308 0.750000 O\n0.644836 0.355164 0.250000 O\n0.355164 0.644836 0.750000 O\n0.866270 0.133730 0.250000 O\n0.133730 0.866270 0.750000 O\n0.184659 0.478494 0.326431 O\n0.521506 0.815341 0.173569 O\n0.815341 0.521506 0.673569 O\n0.478494 0.184659 0.826431 O\n0.134113 0.635883 0.178626 O\n0.364117 0.865887 0.321374 O\n0.865887 0.364117 0.821374 O\n0.635883 0.134113 0.678626 O\n",
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"formula_full": "V4 Pb28 Cl8 O34",
"formula_reduced": "V2Pb14Cl4O17",
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