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{
"id": "mp-1202910",
"created_at": "2022-09-04T14:45:16.739263Z",
"structure_string": "Zn16 As8 H24 O48\n1.0\n8.066270 0.000000 0.000000\n0.000000 10.356511 0.000000\n0.000000 3.226539 12.547538\nZn As H O\n16 8 24 48\ndirect\n0.551869 0.110251 0.403610 Zn\n0.051869 0.389749 0.596390 Zn\n0.448131 0.889749 0.596390 Zn\n0.948131 0.610251 0.403610 Zn\n0.832820 0.037502 0.251862 Zn\n0.332820 0.462498 0.748138 Zn\n0.167180 0.962498 0.748138 Zn\n0.667180 0.537502 0.251862 Zn\n0.305236 0.373828 0.359195 Zn\n0.805236 0.126172 0.640805 Zn\n0.694764 0.626172 0.640805 Zn\n0.194764 0.873828 0.359195 Zn\n0.740895 0.059620 0.009955 Zn\n0.240895 0.440380 0.990045 Zn\n0.259105 0.940380 0.990045 Zn\n0.759105 0.559620 0.009955 Zn\n0.553989 0.278772 0.149067 As\n0.053989 0.221228 0.850933 As\n0.446011 0.721228 0.850933 As\n0.946011 0.778772 0.149067 As\n0.921943 0.285364 0.385439 As\n0.421943 0.214636 0.614561 As\n0.078057 0.714636 0.614561 As\n0.578057 0.785364 0.385439 As\n0.241056 0.543673 0.468530 H\n0.741056 0.956327 0.531470 H\n0.758944 0.456327 0.531470 H\n0.258944 0.043673 0.468530 H\n0.114134 0.113981 0.289238 H\n0.614134 0.386019 0.710762 H\n0.885866 0.886019 0.710762 H\n0.385866 0.613981 0.289238 H\n0.046260 0.336213 0.155910 H\n0.546260 0.163787 0.844090 H\n0.953740 0.663787 0.844090 H\n0.453740 0.836213 0.155910 H\n0.982050 0.287586 0.052773 H\n0.482050 0.212414 0.947227 H\n0.017950 0.712414 0.947227 H\n0.517950 0.787586 0.052773 H\n0.293057 0.152081 0.073391 H\n0.793057 0.347919 0.926609 H\n0.706943 0.847919 0.926609 H\n0.206943 0.652081 0.073391 H\n0.167030 0.051009 0.153807 H\n0.667030 0.448991 0.846193 H\n0.832970 0.948991 0.846193 H\n0.332970 0.551009 0.153807 H\n0.450887 0.237131 0.268795 O\n0.950887 0.262869 0.731205 O\n0.549113 0.762869 0.731205 O\n0.049113 0.737131 0.268795 O\n0.659282 0.426651 0.139205 O\n0.159282 0.073349 0.860795 O\n0.340718 0.573349 0.860795 O\n0.840718 0.926651 0.139205 O\n0.690787 0.156361 0.132852 O\n0.190787 0.343639 0.867148 O\n0.309213 0.843639 0.867148 O\n0.809213 0.656361 0.132852 O\n0.410483 0.293002 0.047281 O\n0.910483 0.206998 0.952719 O\n0.589517 0.706998 0.952719 O\n0.089517 0.793002 0.047281 O\n0.453063 0.261105 0.477412 O\n0.953063 0.238895 0.522588 O\n0.546937 0.738895 0.522588 O\n0.046937 0.761105 0.477412 O\n0.839757 0.443558 0.354582 O\n0.339757 0.056442 0.645418 O\n0.160243 0.556442 0.645418 O\n0.660243 0.943558 0.354582 O\n0.791023 0.177794 0.345459 O\n0.291023 0.322206 0.654541 O\n0.208977 0.822206 0.654541 O\n0.708977 0.677794 0.345459 O\n0.106113 0.281452 0.317449 O\n0.606113 0.218548 0.682551 O\n0.893887 0.718548 0.682551 O\n0.393887 0.781452 0.317449 O\n0.029136 0.363248 0.078242 O\n0.529136 0.136752 0.921758 O\n0.970864 0.636752 0.921758 O\n0.470864 0.863248 0.078242 O\n0.162283 0.485789 0.443924 O\n0.662283 0.014211 0.556076 O\n0.837717 0.514211 0.556076 O\n0.337717 0.985789 0.443924 O\n0.079680 0.032581 0.267782 O\n0.579680 0.467419 0.732218 O\n0.920320 0.967419 0.732218 O\n0.420320 0.532581 0.267782 O\n0.226994 0.068489 0.083117 O\n0.726994 0.431511 0.916883 O\n0.773006 0.931511 0.916883 O\n0.273006 0.568489 0.083117 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"As",
"H",
"O"
],
"chemical_system": "As-H-O-Zn",
"density": 3.862353746063005,
"density_atomic": 0.09158545085796183,
"volume": 1048.2014239235948,
"volume_molar": 6.575433874687833,
"formula_full": "Zn16 As8 H24 O48",
"formula_reduced": "Zn2As(HO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -529.18043762,
"energy_per_atom": -5.512296225208334,
"energy_above_hull": null,
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"energy_uncorrected": -496.20443762,
"band_gap": 2.3191,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.780000Z",
"spacegroup": 14
},
{
"id": "mp-19127",
"created_at": "2022-09-04T14:45:16.746298Z",
"structure_string": "Sr4 Fe2 Mo2 O12\n1.0\n2.852826 2.852662 -3.947665\n-0.000008 -5.706301 -7.896042\n-2.852834 2.852663 -3.947671\nSr Fe Mo O\n4 2 2 12\ndirect\n0.624997 0.124991 0.624996 Sr\n0.125001 0.624972 0.125001 Sr\n0.375016 0.875004 0.375016 Sr\n0.875020 0.374988 0.875021 Sr\n0.499302 0.500626 0.499302 Fe\n0.999313 0.000653 0.999314 Fe\n0.250324 0.249670 0.250324 Mo\n0.750321 0.749673 0.750321 Mo\n0.127969 0.127921 0.127966 O\n0.627965 0.627910 0.627966 O\n0.872075 0.872083 0.872074 O\n0.372071 0.372068 0.372073 O\n0.374101 0.875307 0.875291 O\n0.874113 0.375299 0.375286 O\n0.126104 0.624556 0.624814 O\n0.626100 0.124558 0.124817 O\n0.875292 0.875307 0.374101 O\n0.375286 0.375299 0.874112 O\n0.624814 0.624556 0.126104 O\n0.124817 0.124559 0.626101 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mo-O-Sr",
"density": 5.465475811445272,
"density_atomic": 0.07780661845540907,
"volume": 257.0475416749025,
"volume_molar": 7.739882389891146,
"formula_full": "Sr4 Fe2 Mo2 O12",
"formula_reduced": "Sr2FeMoO6",
"formula_anonymous": "ABC2D6",
"energy": -155.41355092,
"energy_per_atom": -7.770677546,
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"updated_at": "2021-11-28T01:36:54.695000Z",
"spacegroup": 225
},
{
"id": "mp-1194066",
"created_at": "2022-09-04T14:45:16.747347Z",
"structure_string": "Hf2 Co21 B6\n1.0\n0.000000 5.280804 5.280804\n5.280804 0.000000 5.280804\n5.280804 5.280804 0.000000\nHf Co B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Co\n0.614691 0.614691 0.155926 Co\n0.614691 0.155926 0.614691 Co\n0.155926 0.614691 0.614691 Co\n0.614691 0.614691 0.614691 Co\n0.385309 0.385309 0.844074 Co\n0.385309 0.844074 0.385309 Co\n0.844074 0.385309 0.385309 Co\n0.385309 0.385309 0.385309 Co\n0.000000 0.000000 0.337484 Co\n0.662516 0.000000 0.337484 Co\n0.000000 0.662516 0.337484 Co\n0.662516 0.337484 0.000000 Co\n0.000000 0.337484 0.000000 Co\n0.000000 0.337484 0.662516 Co\n0.337484 0.662516 0.000000 Co\n0.337484 0.000000 0.662516 Co\n0.337484 0.000000 0.000000 Co\n0.000000 0.000000 0.662516 Co\n0.000000 0.662516 0.000000 Co\n0.662516 0.000000 0.000000 Co\n0.725228 0.725228 0.274772 B\n0.274772 0.725228 0.274772 B\n0.725228 0.274772 0.274772 B\n0.274772 0.274772 0.725228 B\n0.725228 0.274772 0.725228 B\n0.274772 0.725228 0.725228 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Hf",
"density": 9.35580841774381,
"density_atomic": 0.0984618193133513,
"volume": 294.5304098810983,
"volume_molar": 6.116219263463686,
"formula_full": "Hf2 Co21 B6",
"formula_reduced": "Hf2(Co7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -217.88112462,
"energy_per_atom": -7.513142228275862,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:56.316000Z",
"spacegroup": 225
},
{
"id": "mp-1346728",
"created_at": "2022-09-04T14:45:16.752567Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.856556 0.000000 0.000000\n2.846830 5.214046 0.000000\n2.928758 0.352501 7.208054\nLi Mn O\n7 5 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.169008 0.834343 0.169888 Li\n0.500000 0.500000 0.500000 Li\n0.671471 0.336977 0.172949 Li\n0.830992 0.165657 0.830112 Li\n0.328529 0.663023 0.827051 Li\n0.000000 0.500000 0.500000 Li\n0.834930 0.657731 0.827852 Mn\n0.500000 0.000000 0.500000 Mn\n0.165070 0.342269 0.172148 Mn\n0.330549 0.167577 0.829714 Mn\n0.669451 0.832423 0.170286 Mn\n0.580114 0.705326 0.340282 O\n0.765717 0.496196 0.992300 O\n0.109549 0.166568 0.330371 O\n0.270950 0.014509 0.009504 O\n0.431048 0.825195 0.654429 O\n0.938574 0.337473 0.684353 O\n0.419886 0.294674 0.659718 O\n0.568952 0.174805 0.345571 O\n0.890451 0.833432 0.669629 O\n0.061426 0.662527 0.315647 O\n0.234283 0.503804 0.007700 O\n0.729051 0.985491 0.990496 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8873065137237917,
"density_atomic": 0.10903754167807223,
"volume": 220.1076769582606,
"volume_molar": 5.522997554163559,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -122.08587323999998,
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"updated_at": "2021-11-28T01:37:01.031000Z",
"spacegroup": 2
},
{
"id": "mp-1226162",
"created_at": "2022-09-04T14:45:16.755423Z",
"structure_string": "Cr1 W1\n1.0\n-1.528967 -1.549430 1.549430\n-1.528967 1.549430 -1.549430\n0.000000 -2.982644 -2.982644\nCr W\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 W\n",
"nsites": 2,
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"elements": [
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],
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"density": 13.855681690427156,
"density_atomic": 0.0707617413062228,
"volume": 28.263860711750457,
"volume_molar": 8.510447381359752,
"formula_full": "Cr1 W1",
"formula_reduced": "CrW",
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"energy": -22.36878776,
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"updated_at": "2021-11-28T01:36:54.886000Z",
"spacegroup": 65
},
{
"id": "mp-756816",
"created_at": "2022-09-04T14:45:16.758392Z",
"structure_string": "Li3 Fe3 O8\n1.0\n-2.854216 2.996589 4.175779\n2.854216 -2.996589 4.175779\n2.854216 2.996589 -4.175779\nLi Fe O\n3 3 8\ndirect\n0.251093 0.001337 0.750244 Li\n0.251093 0.500850 0.249756 Li\n0.643207 0.143207 0.500000 Li\n0.737085 0.494125 0.242960 Fe\n0.856454 0.856454 0.000000 Fe\n0.251165 0.494125 0.757040 Fe\n0.000216 0.267013 0.266797 O\n0.000216 0.733420 0.733203 O\n0.523485 0.281162 0.242323 O\n0.471203 0.725522 0.745681 O\n0.038839 0.281162 0.757677 O\n0.979841 0.725522 0.254319 O\n0.498053 0.272372 0.774319 O\n0.498053 0.723734 0.225681 O\n",
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"elements": [
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],
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"formula_full": "Li3 Fe3 O8",
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"updated_at": "2021-11-28T01:36:56.605000Z",
"spacegroup": 44
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{
"id": "mp-1022974",
"created_at": "2022-09-04T14:45:16.762796Z",
"structure_string": "Mg12 Mn2 Si2\n1.0\n4.878514 0.000000 0.000000\n0.000000 6.118467 0.000000\n0.000000 0.000000 10.658045\nMg Mn Si\n12 2 2\ndirect\n0.500000 0.248993 0.416499 Mg\n0.500000 0.751007 0.416499 Mg\n0.000000 0.752790 0.086152 Mg\n0.000000 0.247210 0.086152 Mg\n0.000000 0.000000 0.328255 Mg\n0.000000 0.500000 0.329798 Mg\n0.500000 0.748993 0.916499 Mg\n0.500000 0.251007 0.916499 Mg\n0.000000 0.252790 0.586152 Mg\n0.000000 0.747210 0.586152 Mg\n0.000000 0.500000 0.828255 Mg\n0.000000 0.000000 0.829798 Mg\n0.500000 0.000000 0.168231 Mn\n0.500000 0.500000 0.668231 Mn\n0.500000 0.500000 0.168410 Si\n0.500000 0.000000 0.668410 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.389070744036605,
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"volume": 318.1322720986603,
"volume_molar": 11.973983267979705,
"formula_full": "Mg12 Mn2 Si2",
"formula_reduced": "Mg6MnSi",
"formula_anonymous": "ABC6",
"energy": -46.31865964,
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"updated_at": "2021-11-28T01:36:55.998000Z",
"spacegroup": 38
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{
"id": "mp-5033",
"created_at": "2022-09-04T14:45:16.770234Z",
"structure_string": "Tl2 Si1 F6\n1.0\n0.000000 4.329637 4.329637\n4.329637 0.000000 4.329637\n4.329637 4.329637 0.000000\nTl Si F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Si\n0.800918 0.800918 0.199082 F\n0.800918 0.199082 0.800918 F\n0.199082 0.800918 0.199082 F\n0.199082 0.199082 0.800918 F\n0.199082 0.800918 0.800918 F\n0.800918 0.199082 0.199082 F\n",
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"elements": [
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"F"
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"volume": 162.32464231906295,
"volume_molar": 10.861576054022777,
"formula_full": "Tl2 Si1 F6",
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"formula_anonymous": "AB2C6",
"energy": -48.09543447,
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{
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