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{
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{
"id": "mp-1516411",
"created_at": "2022-09-04T14:41:12.625874Z",
"structure_string": "Nd1 Ti4 Sn1 O12\n1.0\n0.000000 -3.792890 -3.782389\n0.000000 -3.792890 3.782389\n-7.812730 0.000000 0.000000\nNd Ti Sn O\n1 4 1 12\ndirect\n0.526350 0.473650 0.500000 Nd\n0.502958 0.994606 0.252771 Ti\n0.502958 0.994606 0.747229 Ti\n0.005394 0.497042 0.747229 Ti\n0.005394 0.497042 0.252771 Ti\n0.978891 0.021109 0.000000 Sn\n0.299710 0.304471 0.258664 O\n0.695529 0.700290 0.258664 O\n0.695529 0.700290 0.741336 O\n0.299710 0.304471 0.741336 O\n0.172164 0.827836 0.181044 O\n0.782172 0.217828 0.292262 O\n0.782172 0.217828 0.707738 O\n0.172164 0.827836 0.818956 O\n0.601537 0.009854 0.000000 O\n0.452869 0.953447 0.500000 O\n0.990146 0.398463 0.000000 O\n0.046553 0.547131 0.500000 O\n",
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{
"id": "mp-755017",
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"structure_string": "V3 Co1 O8\n1.0\n1.877913 6.138096 0.000000\n-1.877913 6.138096 0.000000\n0.000000 1.933549 6.271550\nV Co O\n3 1 8\ndirect\n0.601435 0.601435 0.279441 V\n0.400419 0.400419 0.723601 V\n0.703235 0.703235 0.702127 V\n0.302618 0.302618 0.301975 Co\n0.866821 0.866821 0.688562 O\n0.743706 0.743706 0.378668 O\n0.640234 0.640234 0.989763 O\n0.551494 0.551494 0.645951 O\n0.454558 0.454558 0.354676 O\n0.364285 0.364285 0.988721 O\n0.245534 0.245534 0.659689 O\n0.125661 0.125661 0.286825 O\n",
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"formula_anonymous": "AB3C8",
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"spacegroup": 8
},
{
"id": "mp-735790",
"created_at": "2022-09-04T14:41:12.629624Z",
"structure_string": "Li14 Mn22 Cr3 Cu3 O56\n1.0\n2.960540 5.131463 0.000000\n-2.960540 5.131463 0.000000\n0.000000 3.597750 33.663345\nLi Mn Cr Cu O\n14 22 3 3 56\ndirect\n0.159654 0.159654 0.019003 Li\n0.444966 0.444966 0.162249 Li\n0.731916 0.731916 0.305036 Li\n0.125980 0.125980 0.123399 Li\n0.012007 0.012007 0.447184 Li\n0.411713 0.411713 0.266352 Li\n0.299908 0.299908 0.588103 Li\n0.696141 0.696141 0.411174 Li\n0.585337 0.585337 0.731336 Li\n0.870290 0.870290 0.874809 Li\n0.989338 0.989338 0.554230 Li\n0.271865 0.271865 0.697264 Li\n0.558133 0.558133 0.839239 Li\n0.843953 0.843953 0.980962 Li\n0.640540 0.145171 0.071612 Mn\n0.145171 0.640540 0.071612 Mn\n0.641471 0.641471 0.071682 Mn\n0.929462 0.425901 0.214005 Mn\n0.785670 0.785670 0.142828 Mn\n0.929222 0.929222 0.214190 Mn\n0.212800 0.716352 0.357550 Mn\n0.425901 0.929462 0.214005 Mn\n0.212451 0.212451 0.357422 Mn\n0.500109 0.999582 0.500023 Mn\n0.999582 0.500109 0.500023 Mn\n0.353900 0.353900 0.428844 Mn\n0.716352 0.212800 0.357550 Mn\n0.786528 0.286217 0.642751 Mn\n0.643570 0.643570 0.571096 Mn\n0.071039 0.571458 0.785723 Mn\n0.286217 0.786528 0.642751 Mn\n0.928660 0.928660 0.714242 Mn\n0.855113 0.358087 0.928329 Mn\n0.215143 0.215143 0.857165 Mn\n0.571458 0.071039 0.785723 Mn\n0.358087 0.855113 0.928329 Mn\n0.786059 0.786059 0.642838 Cr\n0.071321 0.071321 0.785740 Cr\n0.358305 0.358305 0.928451 Cr\n0.500878 0.500878 0.999909 Cu\n0.071391 0.071391 0.285786 Cu\n0.499741 0.499741 0.499762 Cu\n0.333415 0.333415 0.041206 O\n0.471686 0.471686 0.103675 O\n0.789954 0.337598 0.040841 O\n0.337598 0.789954 0.040841 O\n0.943301 0.502262 0.105106 O\n0.625977 0.625977 0.180137 O\n0.813734 0.813734 0.040749 O\n0.737600 0.737600 0.245041 O\n0.068456 0.622654 0.180553 O\n0.502262 0.943301 0.105106 O\n0.622654 0.068456 0.180553 O\n0.944891 0.944891 0.105480 O\n0.906825 0.906825 0.326804 O\n0.240703 0.780683 0.244617 O\n0.119678 0.119678 0.182097 O\n0.780683 0.240703 0.244617 O\n0.362778 0.908771 0.326748 O\n0.043845 0.043845 0.389172 O\n0.908771 0.362778 0.326748 O\n0.236292 0.236292 0.244840 O\n0.512640 0.073726 0.391479 O\n0.192388 0.192388 0.466453 O\n0.073726 0.512640 0.391479 O\n0.384232 0.384232 0.326389 O\n0.636584 0.181389 0.463776 O\n0.318077 0.318077 0.529084 O\n0.514736 0.514736 0.391705 O\n0.181389 0.636584 0.463776 O\n0.817951 0.362675 0.535701 O\n0.481665 0.481665 0.606113 O\n0.681956 0.681956 0.470573 O\n0.362675 0.817951 0.535701 O\n0.604339 0.604339 0.672327 O\n0.926017 0.481197 0.608111 O\n0.807267 0.807267 0.533877 O\n0.481197 0.926017 0.608111 O\n0.092331 0.646999 0.677609 O\n0.765762 0.765762 0.749168 O\n0.967598 0.967598 0.613207 O\n0.646999 0.092331 0.677609 O\n0.889753 0.889753 0.815408 O\n0.210275 0.765388 0.750972 O\n0.091547 0.091547 0.679184 O\n0.765388 0.210275 0.750972 O\n0.376809 0.932258 0.820495 O\n0.053113 0.053113 0.894215 O\n0.932258 0.376809 0.820495 O\n0.252911 0.252911 0.756217 O\n0.494770 0.049477 0.893704 O\n0.175584 0.175584 0.958228 O\n0.377204 0.377204 0.822263 O\n0.049477 0.494770 0.893704 O\n0.673888 0.211196 0.960071 O\n0.538755 0.538755 0.898120 O\n0.211196 0.673888 0.960071 O\n0.669094 0.669094 0.958423 O\n",
"nsites": 98,
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],
"chemical_system": "Cr-Cu-Li-Mn-O",
"density": 4.137308677048747,
"density_atomic": 0.09581349383770449,
"volume": 1022.8204407825808,
"volume_molar": 6.285274149589741,
"formula_full": "Li14 Mn22 Cr3 Cu3 O56",
"formula_reduced": "Li14Mn22Cr3Cu3O56",
"formula_anonymous": "A3B3C14D22E56",
"energy": -743.09667239,
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"spacegroup": 8
},
{
"id": "mp-753360",
"created_at": "2022-09-04T14:41:12.675397Z",
"structure_string": "Bi4 O4 F4\n1.0\n3.644139 0.000000 0.000000\n0.000000 6.538163 0.000000\n0.000000 0.000000 7.749265\nBi O F\n4 4 4\ndirect\n0.750000 0.203347 0.098291 Bi\n0.250000 0.296653 0.598291 Bi\n0.750000 0.703347 0.401709 Bi\n0.250000 0.796653 0.901709 Bi\n0.750000 0.006055 0.862015 O\n0.250000 0.493945 0.362015 O\n0.750000 0.506055 0.637985 O\n0.250000 0.993945 0.137985 O\n0.750000 0.145314 0.417173 F\n0.250000 0.354686 0.917173 F\n0.750000 0.645314 0.082827 F\n0.250000 0.854686 0.582827 F\n",
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"elements": [
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"density": 8.777057167826307,
"density_atomic": 0.0649935195622628,
"volume": 184.6337924276309,
"volume_molar": 9.265755725431795,
"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
"energy": -69.10229933000001,
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"spacegroup": 62
},
{
"id": "mp-1209084",
"created_at": "2022-09-04T14:41:12.573298Z",
"structure_string": "Sb2 P2 N4 O8 F2\n1.0\n6.566394 0.000000 0.000000\n0.000000 6.566394 0.000000\n-3.283197 -3.283197 8.182058\nSb P N O F\n2 2 4 8 2\ndirect\n0.198387 0.198387 0.396775 Sb\n0.801613 0.801613 0.603225 Sb\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.204875 0.344145 0.000000 N\n0.795125 0.655855 0.000000 N\n0.655855 0.204875 0.000000 N\n0.344145 0.795125 0.000000 N\n0.245332 0.510441 0.385210 O\n0.754668 0.489559 0.614790 O\n0.139878 0.874769 0.385210 O\n0.874769 0.245332 0.385210 O\n0.860122 0.125231 0.614790 O\n0.125231 0.754668 0.614790 O\n0.510441 0.139878 0.385210 O\n0.489559 0.860122 0.614790 O\n0.083636 0.083636 0.167272 F\n0.916364 0.916364 0.832728 F\n",
"nsites": 18,
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"elements": [
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{
"id": "mp-631527",
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"structure_string": "In2 Ge1 B1\n1.0\n0.000000 3.415794 3.415794\n3.415794 0.000000 3.415794\n3.415794 3.415794 0.000000\nIn Ge B\n2 1 1\ndirect\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 B\n",
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{
"id": "mp-554225",
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"structure_string": "Cs4 Fe4 F16\n1.0\n7.939174 0.000000 0.000000\n0.000000 7.939174 0.000000\n0.000000 0.000000 6.656247\nCs Fe F\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.451100 Cs\n0.000000 0.500000 0.548900 Cs\n0.250000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n0.750000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.721006 0.221006 0.718712 F\n0.278994 0.778994 0.718712 F\n0.278994 0.221006 0.718712 F\n0.721006 0.778994 0.718712 F\n0.221006 0.721006 0.281288 F\n0.221006 0.278994 0.281288 F\n0.778994 0.721006 0.281288 F\n0.778994 0.278994 0.281288 F\n0.747323 0.500000 0.953166 F\n0.000000 0.752677 0.953166 F\n0.000000 0.247323 0.953166 F\n0.252677 0.500000 0.953166 F\n0.752677 0.000000 0.046834 F\n0.247323 0.000000 0.046834 F\n0.500000 0.747323 0.046834 F\n0.500000 0.252677 0.046834 F\n",
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"volume": 419.54646871744825,
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"formula_full": "Cs4 Fe4 F16",
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"spacegroup": 129
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{
"id": "mp-19737",
"created_at": "2022-09-04T14:41:12.587244Z",
"structure_string": "La2 Mn2 Si2\n1.0\n4.018477 0.000000 0.000000\n0.000000 4.018477 0.000000\n0.000000 0.000000 7.703499\nLa Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.321038 La\n0.500000 0.000000 0.678962 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.824895 Si\n0.500000 0.000000 0.175105 Si\n",
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{
"id": "mp-763316",
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"structure_string": "Mn6 O10 F2\n1.0\n3.007657 0.000000 0.000000\n0.000000 4.535671 0.000000\n0.000000 0.000000 13.599944\nMn O F\n6 10 2\ndirect\n0.500000 0.730924 0.999037 Mn\n0.500000 0.773554 0.339349 Mn\n0.500000 0.774898 0.659892 Mn\n0.000000 0.225102 0.159892 Mn\n0.000000 0.269076 0.499037 Mn\n0.000000 0.226446 0.839349 Mn\n0.000000 0.948379 0.269157 O\n0.000000 0.955611 0.599497 O\n0.000000 0.933850 0.937472 O\n0.500000 0.044389 0.099497 O\n0.500000 0.051621 0.769157 O\n0.500000 0.066150 0.437472 O\n0.500000 0.451379 0.566495 O\n0.500000 0.438025 0.896353 O\n0.000000 0.548621 0.066495 O\n0.000000 0.561975 0.396353 O\n0.500000 0.448745 0.232714 F\n0.000000 0.551255 0.732714 F\n",
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"formula_full": "Mn6 O10 F2",
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{
"id": "mp-1221066",
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"structure_string": "Na1 Co1 O2\n1.0\n5.541509 -1.509550 0.000000\n5.541509 1.509550 0.000000\n5.130295 0.000000 2.582079\nNa Co O\n1 1 2\ndirect\n0.831025 0.831025 0.831025 Na\n0.000565 0.000565 0.000565 Co\n0.601672 0.601672 0.601672 O\n0.399094 0.399094 0.399094 O\n",
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"formula_full": "Na1 Co1 O2",
"formula_reduced": "NaCoO2",
"formula_anonymous": "ABC2",
"energy": -24.21161087,
"energy_per_atom": -6.0529027175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.19961087,
"band_gap": 2.069,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.090000Z",
"spacegroup": 160
},
{
"id": "mp-1207486",
"created_at": "2022-09-04T14:41:12.596551Z",
"structure_string": "Zr8 Br32\n1.0\n12.947888 0.000000 0.000000\n0.000000 12.947888 0.000000\n0.000000 0.000000 12.947888\nZr Br\n8 32\ndirect\n0.127229 0.127229 0.127229 Zr\n0.872771 0.872771 0.872771 Zr\n0.372771 0.872771 0.627229 Zr\n0.872771 0.627229 0.372771 Zr\n0.627229 0.127229 0.372771 Zr\n0.127229 0.372771 0.627229 Zr\n0.627229 0.372771 0.872771 Zr\n0.372771 0.627229 0.127229 Zr\n0.982301 0.514496 0.262211 Br\n0.017699 0.485504 0.737789 Br\n0.517699 0.485504 0.762211 Br\n0.017699 0.014496 0.237789 Br\n0.262211 0.982301 0.514496 Br\n0.482301 0.514496 0.237789 Br\n0.982301 0.985504 0.762211 Br\n0.737789 0.017699 0.485504 Br\n0.482301 0.985504 0.737789 Br\n0.762211 0.517699 0.485504 Br\n0.517699 0.014496 0.262211 Br\n0.237789 0.482301 0.514496 Br\n0.237789 0.017699 0.014496 Br\n0.762211 0.982301 0.985504 Br\n0.737789 0.482301 0.985504 Br\n0.262211 0.517699 0.014496 Br\n0.514496 0.262211 0.982301 Br\n0.485504 0.737789 0.017699 Br\n0.014496 0.237789 0.017699 Br\n0.985504 0.762211 0.982301 Br\n0.985504 0.737789 0.482301 Br\n0.014496 0.262211 0.517699 Br\n0.485504 0.762211 0.517699 Br\n0.514496 0.237789 0.482301 Br\n0.238131 0.238131 0.238131 Br\n0.761869 0.761869 0.761869 Br\n0.261869 0.761869 0.738131 Br\n0.761869 0.738131 0.261869 Br\n0.738131 0.238131 0.261869 Br\n0.238131 0.261869 0.738131 Br\n0.738131 0.261869 0.761869 Br\n0.261869 0.738131 0.238131 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 2.514287885197353,
"density_atomic": 0.01842736291628581,
"volume": 2170.684985242714,
"volume_molar": 32.68042631687536,
"formula_full": "Zr8 Br32",
"formula_reduced": "ZrBr4",
"formula_anonymous": "AB4",
"energy": -192.43219182,
"energy_per_atom": -4.8108047955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.34419182,
"band_gap": 3.7707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.304000Z",
"spacegroup": 205
},
{
"id": "mp-1032994",
"created_at": "2022-09-04T14:41:12.599577Z",
"structure_string": "Ca1 Mg6 Sn1 O8\n1.0\n8.979929 0.000000 0.000000\n0.000000 4.533334 0.000000\n0.000000 0.000000 4.533334\nCa Mg Sn O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268447 0.000000 0.500000 Mg\n0.731553 -0.000000 0.500000 Mg\n0.268447 0.500000 0.000000 Mg\n0.731553 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Sn\n0.266662 0.000000 0.000000 O\n0.733338 -0.000000 -0.000000 O\n0.275497 0.500000 0.500000 O\n0.724503 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Sn",
"O"
],
"chemical_system": "Ca-Mg-O-Sn",
"density": 3.892606702602162,
"density_atomic": 0.08669851218405975,
"volume": 184.54757292757483,
"volume_molar": 6.946071631788881,
"formula_full": "Ca1 Mg6 Sn1 O8",
"formula_reduced": "CaMg6SnO8",
"formula_anonymous": "ABC6D8",
"energy": -98.14575703,
"energy_per_atom": -6.134109814375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.64975703,
"band_gap": 5.4746,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.140000Z",
"spacegroup": 123
}
]
}