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{
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"results": [
{
"id": "mp-756132",
"created_at": "2022-09-04T14:41:52.679398Z",
"structure_string": "Cu4 Sb8 O16\n1.0\n8.914595 0.000000 0.000000\n0.000000 8.914595 0.000000\n0.000000 0.000000 5.891616\nCu Sb O\n4 8 16\ndirect\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.500000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.811062 0.152337 0.500000 Sb\n0.152337 0.188938 0.000000 Sb\n0.652337 0.311062 0.000000 Sb\n0.311062 0.347663 0.500000 Sb\n0.688938 0.652337 0.500000 Sb\n0.347663 0.688938 0.000000 Sb\n0.847663 0.811062 0.000000 Sb\n0.188938 0.847663 0.500000 Sb\n0.619194 0.091175 0.000000 O\n0.591175 0.119194 0.500000 O\n0.303584 0.196416 0.250000 O\n0.303584 0.196416 0.750000 O\n0.803584 0.303584 0.250000 O\n0.803584 0.303584 0.750000 O\n0.091175 0.380806 0.500000 O\n0.119194 0.408825 0.000000 O\n0.880806 0.591175 0.000000 O\n0.908825 0.619194 0.500000 O\n0.196416 0.696416 0.250000 O\n0.196416 0.696416 0.750000 O\n0.696416 0.803584 0.250000 O\n0.696416 0.803584 0.750000 O\n0.408825 0.880806 0.500000 O\n0.380806 0.908825 0.000000 O\n",
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"volume": 468.20674716909394,
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"formula_full": "Cu4 Sb8 O16",
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"energy": -170.01930743999998,
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{
"id": "mp-865652",
"created_at": "2022-09-04T14:41:49.998710Z",
"structure_string": "Ti1 Mn2 Si1\n1.0\n0.000000 2.896009 2.896009\n2.896009 0.000000 2.896009\n2.896009 2.896009 0.000000\nTi Mn Si\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Ti\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500001 0.500001 Mn\n0.250000 0.250000 0.250000 Si\n",
"nsites": 4,
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],
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"density": 6.35231333270128,
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"volume": 48.57689116147145,
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"formula_full": "Ti1 Mn2 Si1",
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"formula_anonymous": "ABC2",
"energy": -33.67269598,
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"updated_at": "2021-11-28T01:35:38.756000Z",
"spacegroup": 225
},
{
"id": "mp-1096205",
"created_at": "2022-09-04T14:41:51.177880Z",
"structure_string": "Sc2 Tl1 Ga1\n1.0\n-5.513035 6.574941 9.127089\n5.513035 -6.574941 9.127089\n5.513035 6.574941 -9.127089\nSc Tl Ga\n2 1 1\ndirect\n0.000000 0.238577 0.238577 Sc\n0.000000 0.761423 0.761423 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Sc-Tl",
"density": 0.45676962749261296,
"density_atomic": 0.0030226308101119438,
"volume": 1323.3505020257037,
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"formula_full": "Sc2 Tl1 Ga1",
"formula_reduced": "Sc2TlGa",
"formula_anonymous": "ABC2",
"energy": -10.19019334,
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"spacegroup": 71
},
{
"id": "mp-1246406",
"created_at": "2022-09-04T14:41:52.910541Z",
"structure_string": "Mg2 V1 Mo3 S8\n1.0\n6.406488 -0.019843 3.678414\n2.117970 6.043989 3.676324\n-0.019469 -0.016296 7.390324\nMg V Mo S\n2 1 3 8\ndirect\n0.876622 0.876682 0.876384 Mg\n0.123370 0.123345 0.123607 Mg\n0.500023 0.500065 0.499898 V\n0.500010 0.499997 0.000033 Mo\n0.000002 0.499979 0.500029 Mo\n0.499980 0.999964 0.500014 Mo\n0.739116 0.739190 0.739534 S\n0.263844 0.263845 0.715789 S\n0.263466 0.715835 0.263815 S\n0.715821 0.263388 0.263752 S\n0.736464 0.284203 0.736173 S\n0.284179 0.736544 0.736306 S\n0.260880 0.260804 0.260487 S\n0.736228 0.736155 0.284180 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Mo-S-V",
"density": 3.723377145759152,
"density_atomic": 0.04875321664427693,
"volume": 287.16053962448524,
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"formula_full": "Mg2 V1 Mo3 S8",
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"formula_anonymous": "AB2C3D8",
"energy": -91.44522213,
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"updated_at": "2021-11-28T01:35:33.295000Z",
"spacegroup": 166
},
{
"id": "mp-1233623",
"created_at": "2022-09-04T14:41:56.180831Z",
"structure_string": "Mg1 Fe6 Sb10 I6 O18\n1.0\n-7.841079 -0.157926 -2.748317\n0.171729 0.184342 -9.252404\n-0.666291 -12.478137 -2.497778\nMg Fe Sb I O\n1 6 10 6 18\ndirect\n0.255953 0.084190 0.816450 Mg\n0.705068 0.988681 0.356494 Fe\n0.300310 0.010516 0.608883 Fe\n0.035857 0.984214 0.121363 Fe\n0.932490 0.046869 0.869974 Fe\n0.640098 0.082857 0.087161 Fe\n0.412076 0.884538 0.998050 Fe\n0.891542 0.176232 0.502335 Sb\n0.088097 0.805340 0.491399 Sb\n0.251799 0.150482 0.261595 Sb\n0.751503 0.824744 0.757082 Sb\n0.544743 0.211089 0.732839 Sb\n0.468534 0.786330 0.262009 Sb\n0.215025 0.269724 0.996139 Sb\n0.819246 0.736909 0.023468 Sb\n0.809137 0.307198 0.215269 Sb\n0.187424 0.713579 0.773688 Sb\n0.746655 0.328332 0.939440 I\n0.274313 0.648898 0.068907 I\n0.870577 0.676015 0.312590 I\n0.108965 0.348068 0.668059 I\n0.496272 0.297567 0.407822 I\n0.495580 0.706399 0.577391 I\n0.190033 0.056312 0.982856 O\n0.863345 0.936139 0.030269 O\n0.853647 0.972378 0.474147 O\n0.132105 0.018397 0.507763 O\n0.795175 0.096087 0.205449 O\n0.174512 0.931759 0.769602 O\n0.417925 0.172578 0.877670 O\n0.577411 0.852601 0.113964 O\n0.764270 0.040178 0.757913 O\n0.231327 0.947417 0.225838 O\n0.461126 0.042222 0.700389 O\n0.491895 0.973976 0.307825 O\n0.054139 0.234418 0.143412 O\n0.950676 0.749621 0.858122 O\n0.034053 0.768335 0.652086 O\n0.942955 0.233485 0.345430 O\n0.635622 0.812194 0.914072 O\n0.386332 0.185989 0.107702 O\n",
"nsites": 41,
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"elements": [
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],
"chemical_system": "Fe-I-Mg-O-Sb",
"density": 4.774741342149107,
"density_atomic": 0.044887479971011814,
"volume": 913.3950051657537,
"volume_molar": 13.41608119655877,
"formula_full": "Mg1 Fe6 Sb10 I6 O18",
"formula_reduced": "MgFe6Sb10(IO3)6",
"formula_anonymous": "AB6C6D10E18",
"energy": -249.62671548,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:32.816000Z",
"spacegroup": 1
},
{
"id": "mp-1228437",
"created_at": "2022-09-04T14:41:56.191884Z",
"structure_string": "Ba2 La1 Mn2 O7\n1.0\n-2.003885 2.003885 10.492120\n2.003885 -2.003885 10.492120\n2.003885 2.003885 -10.492120\nBa La Mn O\n2 1 2 7\ndirect\n0.681372 0.681372 0.000000 Ba\n0.318628 0.318628 0.000000 Ba\n0.500000 0.500000 0.000000 La\n0.906760 0.906760 0.000000 Mn\n0.093240 0.093240 0.000000 Mn\n0.813737 0.813737 0.000000 O\n0.186263 0.186263 0.000000 O\n0.913618 0.413618 0.500000 O\n0.413618 0.913618 0.500000 O\n0.086382 0.586382 0.500000 O\n0.586382 0.086382 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.261075095646493,
"density_atomic": 0.07120531579922725,
"volume": 168.52674361891152,
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"formula_full": "Ba2 La1 Mn2 O7",
"formula_reduced": "Ba2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -95.12114801,
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"spacegroup": 139
},
{
"id": "mp-1226599",
"created_at": "2022-09-04T14:41:52.971012Z",
"structure_string": "Ce2 Ga2 Ge2\n1.0\n4.336351 0.000000 0.000000\n0.000000 4.244630 0.000000\n2.168175 2.122314 7.271855\nCe Ga Ge\n2 2 2\ndirect\n0.746740 0.246740 0.506521 Ce\n0.003260 0.003260 0.993479 Ce\n0.334900 0.834900 0.330199 Ga\n0.415100 0.415100 0.169801 Ga\n0.167928 0.667928 0.664145 Ge\n0.582072 0.582072 0.835855 Ge\n",
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],
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"density": 7.00899551650967,
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"volume": 133.84725782438133,
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"formula_full": "Ce2 Ga2 Ge2",
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{
"id": "mp-1097242",
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"structure_string": "Y1 Sc1 Au2\n1.0\n-5.434373 5.972043 8.685640\n5.434373 -5.972043 8.685640\n5.434373 5.972043 -8.685640\nY Sc Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sc\n0.000000 0.243921 0.243921 Au\n0.000000 0.756079 0.756079 Au\n",
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"formula_full": "Y1 Sc1 Au2",
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"spacegroup": 71
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{
"id": "mp-1183494",
"created_at": "2022-09-04T14:41:52.984304Z",
"structure_string": "Ca3 Sm1\n1.0\n0.000000 4.255340 4.255340\n4.255340 0.000000 4.255340\n4.255340 4.255340 0.000000\nCa Sm\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n",
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"formula_full": "Ca3 Sm1",
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{
"id": "mp-561413",
"created_at": "2022-09-04T14:41:56.192773Z",
"structure_string": "Rb4 Tb6 Al2 F32\n1.0\n3.785547 -6.556760 0.000000\n3.785547 6.556760 0.000000\n0.000000 0.000000 13.118971\nRb Tb Al F\n4 6 2 32\ndirect\n0.333333 0.666667 0.441198 Rb\n0.666667 0.333333 0.558802 Rb\n0.666667 0.333333 0.941198 Rb\n0.333333 0.666667 0.058802 Rb\n0.172016 0.827984 0.750000 Tb\n0.827984 0.172016 0.250000 Tb\n0.172016 0.344031 0.750000 Tb\n0.344031 0.172016 0.250000 Tb\n0.655969 0.827984 0.750000 Tb\n0.827984 0.655969 0.250000 Tb\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.188451 0.811549 0.250000 F\n0.885820 0.771641 0.578830 F\n0.449077 0.550923 0.652594 F\n0.114180 0.228359 0.078830 F\n0.114180 0.228359 0.421170 F\n0.376902 0.188451 0.750000 F\n0.000000 0.000000 0.250000 F\n0.771641 0.885820 0.421170 F\n0.101846 0.550923 0.652594 F\n0.449077 0.898154 0.652594 F\n0.228359 0.114180 0.578830 F\n0.811549 0.188451 0.750000 F\n0.550923 0.101846 0.347406 F\n0.771641 0.885820 0.078830 F\n0.885820 0.114180 0.921170 F\n0.885820 0.114180 0.578830 F\n0.623098 0.811549 0.250000 F\n0.550923 0.101846 0.152594 F\n0.114180 0.885820 0.421170 F\n0.114180 0.885820 0.078830 F\n0.898154 0.449077 0.347406 F\n0.550923 0.449077 0.347406 F\n0.228359 0.114180 0.921170 F\n0.898154 0.449077 0.152594 F\n0.101846 0.550923 0.847406 F\n0.449077 0.898154 0.847406 F\n0.188451 0.376902 0.250000 F\n0.449077 0.550923 0.847406 F\n0.885820 0.771641 0.921170 F\n0.811549 0.623098 0.750000 F\n0.000000 0.000000 0.750000 F\n0.550923 0.449077 0.152594 F\n",
"nsites": 44,
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"elements": [
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"volume": 651.2499419363347,
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"formula_full": "Rb4 Tb6 Al2 F32",
"formula_reduced": "Rb2Tb3AlF16",
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"energy": -260.71309672,
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{
"id": "mp-1076192",
"created_at": "2022-09-04T14:41:51.178810Z",
"structure_string": "Sr20 Ca12 Ti4 Mn28 O80\n1.0\n-0.001130 -0.013616 11.058226\n11.204486 0.005837 -0.001099\n-5.592762 15.846415 -5.546970\nSr Ca Ti Mn O\n20 12 4 28 80\ndirect\n0.307906 0.058271 0.607908 Sr\n0.309457 0.559016 0.608389 Sr\n0.807423 0.058832 0.608217 Sr\n0.807634 0.558619 0.609718 Sr\n0.197495 0.438848 0.388456 Sr\n0.199304 0.440219 0.891338 Sr\n0.697847 0.439260 0.388550 Sr\n0.698521 0.940919 0.387622 Sr\n0.699818 0.941230 0.890512 Sr\n0.059180 0.298830 0.608613 Sr\n0.059907 0.800930 0.609538 Sr\n0.559158 0.302267 0.610233 Sr\n0.558927 0.800016 0.609141 Sr\n0.448190 0.199185 0.388561 Sr\n0.448603 0.205081 0.891065 Sr\n0.446837 0.700158 0.388423 Sr\n0.443465 0.695755 0.890309 Sr\n0.947961 0.195828 0.387288 Sr\n0.947733 0.202927 0.890081 Sr\n0.949751 0.699793 0.388038 Sr\n0.305650 0.065832 0.108397 Ca\n0.309661 0.565865 0.107249 Ca\n0.804426 0.067737 0.108961 Ca\n0.801000 0.561280 0.108868 Ca\n0.198384 0.937112 0.393672 Ca\n0.195686 0.937330 0.892346 Ca\n0.697404 0.434630 0.893883 Ca\n0.054921 0.292404 0.109119 Ca\n0.059925 0.795953 0.110073 Ca\n0.554122 0.294698 0.107823 Ca\n0.549496 0.793077 0.109704 Ca\n0.952582 0.706320 0.894822 Ca\n0.009123 0.001386 0.004146 Ti\n0.007622 0.505588 0.006276 Ti\n0.503058 0.000144 0.000500 Ti\n0.756046 0.749192 0.003501 Ti\n0.003682 0.997300 0.496828 Mn\n0.003024 0.499482 0.498875 Mn\n0.502744 0.999743 0.498112 Mn\n0.506572 0.500334 0.003724 Mn\n0.504592 0.501045 0.499980 Mn\n0.255541 0.251549 0.003509 Mn\n0.252598 0.247744 0.496416 Mn\n0.255971 0.753476 0.003961 Mn\n0.254247 0.749753 0.498722 Mn\n0.757589 0.252759 0.004382 Mn\n0.753719 0.249676 0.499111 Mn\n0.754502 0.749202 0.499889 Mn\n0.107106 0.090525 0.246162 Mn\n0.111119 0.094216 0.750824 Mn\n0.109730 0.596963 0.246209 Mn\n0.108569 0.599880 0.751443 Mn\n0.605484 0.091205 0.242781 Mn\n0.610686 0.099814 0.749396 Mn\n0.608170 0.592160 0.246447 Mn\n0.619988 0.597630 0.754877 Mn\n0.356427 0.402195 0.246463 Mn\n0.364128 0.403726 0.749923 Mn\n0.353689 0.905271 0.249261 Mn\n0.362620 0.904078 0.752611 Mn\n0.858907 0.402126 0.247030 Mn\n0.861398 0.409510 0.757553 Mn\n0.860524 0.900812 0.243915 Mn\n0.868176 0.902189 0.752609 Mn\n0.125914 0.118766 0.491785 O\n0.126697 0.119095 0.991123 O\n0.124281 0.621614 0.493007 O\n0.121271 0.626022 0.990244 O\n0.625471 0.124028 0.494816 O\n0.626838 0.121686 0.996437 O\n0.624578 0.622472 0.492820 O\n0.633032 0.623120 0.991868 O\n0.134286 0.383534 0.014945 O\n0.130297 0.375375 0.503819 O\n0.137473 0.882695 0.014392 O\n0.131291 0.877481 0.503849 O\n0.640145 0.376849 0.014228 O\n0.629624 0.376040 0.502472 O\n0.640067 0.880030 0.017150 O\n0.629366 0.876583 0.502991 O\n0.371809 0.116815 0.490032 O\n0.374652 0.115108 0.992839 O\n0.374953 0.620534 0.492290 O\n0.373473 0.627391 0.998301 O\n0.876740 0.121112 0.494935 O\n0.879449 0.120535 0.995103 O\n0.874710 0.621415 0.493344 O\n0.876441 0.618064 0.987125 O\n0.383232 0.378753 0.014915 O\n0.380810 0.377381 0.503607 O\n0.388203 0.885002 0.016191 O\n0.379701 0.878748 0.503413 O\n0.886130 0.388224 0.013825 O\n0.880465 0.377535 0.503485 O\n0.891662 0.885238 0.015793 O\n0.880888 0.877293 0.503089 O\n0.084155 0.090815 0.128492 O\n0.077046 0.078874 0.635228 O\n0.076926 0.596426 0.126099 O\n0.071125 0.581750 0.635976 O\n0.577341 0.092046 0.129707 O\n0.572309 0.082454 0.634088 O\n0.585494 0.598000 0.137443 O\n0.577135 0.580834 0.633806 O\n0.436284 0.420697 0.361882 O\n0.444787 0.416624 0.865222 O\n0.438787 0.921590 0.363584 O\n0.451859 0.915613 0.877520 O\n0.935380 0.420250 0.362575 O\n0.947788 0.416923 0.872848 O\n0.943912 0.919317 0.365768 O\n0.951080 0.910812 0.875157 O\n0.334770 0.286073 0.139341 O\n0.324562 0.301503 0.635360 O\n0.328088 0.790288 0.141024 O\n0.321097 0.800536 0.630930 O\n0.840818 0.288432 0.139675 O\n0.826063 0.312245 0.643412 O\n0.837059 0.778645 0.125870 O\n0.824282 0.802508 0.633681 O\n0.184755 0.195509 0.362899 O\n0.189458 0.203742 0.862025 O\n0.190206 0.705800 0.367049 O\n0.191639 0.712750 0.862957 O\n0.682859 0.187579 0.356888 O\n0.691166 0.208362 0.862765 O\n0.685511 0.691512 0.361100 O\n0.705788 0.713851 0.876197 O\n0.423332 0.063483 0.240144 O\n0.437527 0.071379 0.752239 O\n0.428978 0.563278 0.239697 O\n0.437799 0.564067 0.751571 O\n0.924203 0.069070 0.239032 O\n0.937010 0.070975 0.751413 O\n0.924060 0.559669 0.239864 O\n0.935813 0.576825 0.760181 O\n0.179881 0.422471 0.240066 O\n0.186937 0.439546 0.752386 O\n0.176035 0.919390 0.248593 O\n0.184004 0.934983 0.759935 O\n0.675396 0.422816 0.240021 O\n0.687694 0.426916 0.760569 O\n0.673727 0.927257 0.238759 O\n0.690403 0.942083 0.752375 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.435367955846946,
"density_atomic": 0.07336035603429428,
"volume": 1962.9130471052147,
"volume_molar": 8.208985187019524,
"formula_full": "Sr20 Ca12 Ti4 Mn28 O80",
"formula_reduced": "Sr5Ca3TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1127.73222355,
"energy_per_atom": -7.831473774652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1026.06822355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5486799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.993000Z",
"spacegroup": 1
},
{
"id": "mp-558049",
"created_at": "2022-09-04T14:41:56.216387Z",
"structure_string": "Na8 V12 P8 O52\n1.0\n8.395219 0.000000 0.000000\n0.000000 10.534820 0.000000\n0.000000 0.000000 12.223265\nNa V P O\n8 12 8 52\ndirect\n0.896563 0.719212 0.536522 Na\n0.103437 0.219212 0.036522 Na\n0.603437 0.280788 0.036522 Na\n0.896563 0.780788 0.963478 Na\n0.603437 0.219212 0.463478 Na\n0.396563 0.780788 0.536522 Na\n0.103437 0.280788 0.463478 Na\n0.396563 0.719212 0.963478 Na\n0.932322 0.750000 0.250000 V\n0.255240 0.480272 0.134105 V\n0.255240 0.019728 0.365895 V\n0.432322 0.750000 0.250000 V\n0.244760 0.980272 0.865895 V\n0.744760 0.980272 0.634105 V\n0.567678 0.250000 0.750000 V\n0.744760 0.519728 0.865895 V\n0.067678 0.250000 0.750000 V\n0.755240 0.019728 0.134105 V\n0.755240 0.480272 0.365895 V\n0.244760 0.519728 0.634105 V\n0.868745 0.491146 0.120473 P\n0.868745 0.008854 0.379527 P\n0.368745 0.008854 0.120473 P\n0.631255 0.991146 0.879527 P\n0.631255 0.508854 0.620473 P\n0.131255 0.508854 0.879527 P\n0.131255 0.991146 0.620473 P\n0.368745 0.491146 0.379527 P\n0.249790 0.943716 0.708921 O\n0.749790 0.943716 0.791079 O\n0.250210 0.056284 0.208921 O\n0.800804 0.057358 0.489898 O\n0.850769 0.145342 0.088984 O\n0.699196 0.557358 0.510102 O\n0.611352 0.396508 0.846411 O\n0.850769 0.354658 0.411016 O\n0.870732 0.250000 0.750000 O\n0.250210 0.443716 0.291079 O\n0.466358 0.574314 0.638717 O\n0.199196 0.942642 0.510102 O\n0.033642 0.425686 0.138717 O\n0.886521 0.636984 0.119966 O\n0.300804 0.057358 0.010102 O\n0.249790 0.556284 0.791079 O\n0.750210 0.443716 0.208921 O\n0.749790 0.556284 0.708921 O\n0.388648 0.896508 0.346411 O\n0.966358 0.574314 0.861283 O\n0.533642 0.074314 0.138717 O\n0.699196 0.942642 0.989898 O\n0.629268 0.750000 0.250000 O\n0.350769 0.145342 0.411016 O\n0.800804 0.442642 0.010102 O\n0.888648 0.896508 0.153589 O\n0.886521 0.863016 0.380034 O\n0.300804 0.442642 0.489898 O\n0.466358 0.925686 0.861283 O\n0.149231 0.854658 0.911016 O\n0.111352 0.396508 0.653589 O\n0.129268 0.750000 0.250000 O\n0.649231 0.854658 0.588984 O\n0.113479 0.136984 0.619966 O\n0.370732 0.250000 0.750000 O\n0.533642 0.425686 0.361283 O\n0.386521 0.636984 0.380034 O\n0.613479 0.363016 0.619966 O\n0.149231 0.645342 0.588984 O\n0.111352 0.103492 0.846411 O\n0.649231 0.645342 0.911016 O\n0.350769 0.354658 0.088984 O\n0.611352 0.103492 0.653589 O\n0.388648 0.603492 0.153589 O\n0.113479 0.363016 0.880034 O\n0.613479 0.136984 0.880034 O\n0.888648 0.603492 0.346411 O\n0.033642 0.074314 0.361283 O\n0.750210 0.056284 0.291079 O\n0.966358 0.925686 0.638717 O\n0.386521 0.863016 0.119966 O\n0.199196 0.557358 0.989898 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 2.880037972609264,
"density_atomic": 0.07400202608123947,
"volume": 1081.0514824577363,
"volume_molar": 8.137805245208947,
"formula_full": "Na8 V12 P8 O52",
"formula_reduced": "Na2V3P2O13",
"formula_anonymous": "A2B2C3D13",
"energy": -623.05746746,
"energy_per_atom": -7.78821834325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.93346746,
"band_gap": 1.7762,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0041247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.673000Z",
"spacegroup": 56
}
]
}