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{
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"results": [
{
"id": "mp-1786455",
"created_at": "2022-09-04T14:39:40.178717Z",
"structure_string": "Ca2 Cu2 F10\n1.0\n5.199854 -0.002100 -1.955507\n-2.166365 5.058146 -0.679081\n-0.117932 0.016175 7.754715\nCa Cu F\n2 2 10\ndirect\n0.293101 0.541742 0.749641 Ca\n0.704654 0.455100 0.253394 Ca\n0.997987 0.002797 0.998068 Cu\n0.497650 0.999487 0.499451 Cu\n0.316981 0.071608 0.254034 F\n0.674083 0.932681 0.746210 F\n0.585727 0.749998 0.378227 F\n0.878133 0.214483 0.113790 F\n0.735254 0.693908 0.022289 F\n0.167328 0.712900 0.478169 F\n0.267107 0.308043 0.975435 F\n0.834995 0.280791 0.522778 F\n0.120966 0.793188 0.882026 F\n0.415069 0.253073 0.620660 F\n",
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"density": 3.251193672975909,
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"volume": 202.88527045426156,
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"formula_full": "Ca2 Cu2 F10",
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"updated_at": "2021-11-28T01:34:39.290000Z",
"spacegroup": 2
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{
"id": "mp-623670",
"created_at": "2022-09-04T14:39:40.284542Z",
"structure_string": "Ce20 C8 Br36\n1.0\n9.915491 0.000000 0.000000\n0.000000 11.284394 0.000000\n0.000000 0.000000 16.580257\nCe C Br\n20 8 36\ndirect\n0.047574 0.690596 0.450478 Ce\n0.250000 0.428476 0.159181 Ce\n0.250000 0.463167 0.935868 Ce\n0.750000 0.363730 0.350605 Ce\n0.750000 0.571524 0.840819 Ce\n0.547574 0.809404 0.950478 Ce\n0.750000 0.863730 0.149395 Ce\n0.047574 0.190596 0.049522 Ce\n0.250000 0.136270 0.850605 Ce\n0.452426 0.690596 0.450478 Ce\n0.750000 0.536833 0.064132 Ce\n0.750000 0.036833 0.435868 Ce\n0.250000 0.636270 0.649395 Ce\n0.250000 0.928476 0.340819 Ce\n0.750000 0.071524 0.659181 Ce\n0.952426 0.309404 0.549522 Ce\n0.547574 0.309404 0.549522 Ce\n0.452426 0.190596 0.049522 Ce\n0.952426 0.809404 0.950478 Ce\n0.250000 0.963167 0.564132 Ce\n0.250000 0.245257 0.970814 C\n0.750000 0.254743 0.470814 C\n0.750000 0.681220 0.957115 C\n0.750000 0.181220 0.542885 C\n0.250000 0.818780 0.457115 C\n0.250000 0.318780 0.042885 C\n0.250000 0.745257 0.529186 C\n0.750000 0.754743 0.029186 C\n0.534280 0.068476 0.888251 Br\n0.750000 0.839220 0.788780 Br\n0.427719 0.613884 0.061085 Br\n0.750000 0.113413 0.059103 Br\n0.965720 0.568476 0.611749 Br\n0.534280 0.568476 0.611749 Br\n0.572281 0.886116 0.561085 Br\n0.250000 0.660780 0.288780 Br\n0.051354 0.135178 0.675293 Br\n0.250000 0.886587 0.940897 Br\n0.927719 0.386116 0.938915 Br\n0.965720 0.068476 0.888251 Br\n0.427719 0.113884 0.438915 Br\n0.250000 0.372045 0.771752 Br\n0.051354 0.635178 0.824707 Br\n0.948646 0.864822 0.324707 Br\n0.572281 0.386116 0.938915 Br\n0.750000 0.339220 0.711220 Br\n0.072281 0.113884 0.438915 Br\n0.948646 0.364822 0.175293 Br\n0.927719 0.886116 0.561085 Br\n0.551354 0.864822 0.324707 Br\n0.072281 0.613884 0.061085 Br\n0.250000 0.386587 0.559103 Br\n0.551354 0.364822 0.175293 Br\n0.250000 0.872045 0.728248 Br\n0.465720 0.431524 0.388251 Br\n0.750000 0.613413 0.440897 Br\n0.750000 0.127955 0.271752 Br\n0.448646 0.635178 0.824707 Br\n0.034280 0.431524 0.388251 Br\n0.465720 0.931524 0.111749 Br\n0.448646 0.135178 0.675293 Br\n0.750000 0.627955 0.228248 Br\n0.250000 0.160780 0.211220 Br\n0.034280 0.931524 0.111749 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ce",
"C",
"Br"
],
"chemical_system": "Br-C-Ce",
"density": 5.169083786773371,
"density_atomic": 0.0344981852516288,
"volume": 1855.170048313724,
"volume_molar": 17.456398694814446,
"formula_full": "Ce20 C8 Br36",
"formula_reduced": "Ce5C2Br9",
"formula_anonymous": "A2B5C9",
"energy": -380.33146874,
"energy_per_atom": -5.9426791990625,
"energy_above_hull": null,
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"band_gap": 0.2626999999999997,
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"updated_at": "2021-11-28T01:34:26.678000Z",
"spacegroup": 62
},
{
"id": "mp-1193940",
"created_at": "2022-09-04T14:39:38.933359Z",
"structure_string": "Sr2 Co4 As4 O16\n1.0\n5.606006 -0.009001 -1.137515\n-1.644722 6.557374 -2.554514\n0.028452 -0.139114 9.592235\nSr Co As O\n2 4 4 16\ndirect\n0.254958 0.203860 0.451525 Sr\n0.745302 0.796439 0.548723 Sr\n0.131121 0.857413 0.060972 Co\n0.522162 0.621851 0.848707 Co\n0.868588 0.142808 0.939454 Co\n0.478122 0.378622 0.151696 Co\n0.344995 0.017797 0.798674 As\n0.654597 0.982146 0.201449 As\n0.900036 0.422932 0.741097 As\n0.100205 0.576862 0.258610 As\n0.871867 0.598195 0.916797 O\n0.128256 0.402100 0.082667 O\n0.524555 0.258894 0.934132 O\n0.476159 0.740464 0.066307 O\n0.104584 0.938461 0.866049 O\n0.894929 0.062134 0.134253 O\n0.566956 0.874105 0.800529 O\n0.432104 0.125333 0.198932 O\n0.842370 0.180691 0.736663 O\n0.156904 0.819325 0.263237 O\n0.181870 0.474540 0.704847 O\n0.818879 0.525013 0.295343 O\n0.233017 0.984344 0.611824 O\n0.766273 0.015923 0.388401 O\n0.668428 0.457007 0.615173 O\n0.332762 0.542743 0.383942 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sr",
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O-Sr",
"density": 4.580470649783251,
"density_atomic": 0.07419340256155432,
"volume": 350.43547138074956,
"volume_molar": 8.116814369045482,
"formula_full": "Sr2 Co4 As4 O16",
"formula_reduced": "SrCo2(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -180.64798296,
"energy_per_atom": -6.9479993446153845,
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"energy_uncorrected": -163.10398296,
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"is_magnetic": true,
"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:34:25.991000Z",
"spacegroup": 2
},
{
"id": "mp-36240",
"created_at": "2022-09-04T14:39:35.952144Z",
"structure_string": "Li2 Mn16 O32\n1.0\n5.917405 0.000000 0.000000\n0.000000 8.295195 0.000000\n0.000000 0.000000 11.705267\nLi Mn O\n2 16 32\ndirect\n0.000000 0.624385 0.500000 Li\n0.500000 0.375615 0.000000 Li\n0.250000 0.500000 0.250000 Mn\n0.500000 0.750079 0.372902 Mn\n0.749803 0.000132 0.500000 Mn\n0.000000 0.247571 0.375543 Mn\n0.000000 0.247571 0.624457 Mn\n0.250197 0.000132 0.500000 Mn\n0.250000 0.500000 0.750000 Mn\n0.500000 0.750079 0.627098 Mn\n0.500000 0.752429 0.875543 Mn\n0.750000 0.500000 0.750000 Mn\n0.750197 0.999868 0.000000 Mn\n0.000000 0.249921 0.872902 Mn\n0.000000 0.249921 0.127098 Mn\n0.249803 0.999868 0.000000 Mn\n0.500000 0.752429 0.124457 Mn\n0.750000 0.500000 0.250000 Mn\n0.000000 0.481022 0.367342 O\n0.284621 0.738344 0.249821 O\n0.278788 0.762357 0.500000 O\n0.500000 0.517004 0.358201 O\n0.500000 0.983781 0.608904 O\n0.500000 0.983781 0.391096 O\n0.721212 0.762357 0.500000 O\n0.715379 0.738344 0.249821 O\n0.781832 0.232944 0.500000 O\n0.784621 0.261656 0.749821 O\n0.000000 0.013538 0.390789 O\n0.000000 0.013538 0.609211 O\n0.000000 0.482996 0.858201 O\n0.000000 0.481022 0.632658 O\n0.215379 0.261656 0.749821 O\n0.218168 0.232944 0.500000 O\n0.284621 0.738344 0.750179 O\n0.281832 0.767056 0.000000 O\n0.500000 0.517004 0.641799 O\n0.500000 0.518978 0.867342 O\n0.500000 0.986462 0.109211 O\n0.500000 0.986462 0.890789 O\n0.718168 0.767056 0.000000 O\n0.715379 0.738344 0.750179 O\n0.778788 0.237643 0.000000 O\n0.784621 0.261656 0.250179 O\n0.000000 0.016219 0.891096 O\n0.000000 0.016219 0.108904 O\n0.000000 0.482996 0.141799 O\n0.215379 0.261656 0.250179 O\n0.221212 0.237643 0.000000 O\n0.500000 0.518978 0.132658 O\n",
"nsites": 50,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.060191216494742,
"density_atomic": 0.08702234573983225,
"volume": 574.5650680284268,
"volume_molar": 6.9202234308923245,
"formula_full": "Li2 Mn16 O32",
"formula_reduced": "LiMn8O16",
"formula_anonymous": "AB8C16",
"energy": -401.09467293,
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"updated_at": "2021-11-28T01:34:40.821000Z",
"spacegroup": 59
},
{
"id": "mp-1078227",
"created_at": "2022-09-04T14:39:36.378064Z",
"structure_string": "Ba2 Co2 S2 O2\n1.0\n2.017710 -6.456897 0.000000\n2.017710 6.456897 0.000000\n0.000000 0.000000 6.179544\nBa Co S O\n2 2 2 2\ndirect\n0.613622 0.386378 0.750000 Ba\n0.386378 0.613622 0.250000 Ba\n0.905639 0.094361 0.750000 Co\n0.094361 0.905639 0.250000 Co\n0.309567 0.690433 0.750000 S\n0.690433 0.309567 0.250000 S\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"Co",
"S",
"O"
],
"chemical_system": "Ba-Co-O-S",
"density": 5.03938165986822,
"density_atomic": 0.04968450386188331,
"volume": 161.01599851412416,
"volume_molar": 12.120762595800082,
"formula_full": "Ba2 Co2 S2 O2",
"formula_reduced": "BaCoSO",
"formula_anonymous": "ABCD",
"energy": -50.57600814,
"energy_per_atom": -6.3220010175,
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"updated_at": "2021-11-28T01:34:27.574000Z",
"spacegroup": 63
},
{
"id": "mp-769520",
"created_at": "2022-09-04T14:39:38.940888Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.421091 0.000000 0.000000\n-1.959695 8.194009 0.000000\n-0.338636 -0.101553 9.009818\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.347773 0.385277 0.755110 Na\n0.628543 0.116468 0.758886 Na\n0.875009 0.871512 0.764433 Na\n0.652227 0.614723 0.244890 Na\n0.371457 0.883532 0.241114 Na\n0.124991 0.128488 0.235567 Na\n0.268522 0.010770 0.656142 Mn\n0.770750 0.515544 0.648510 Mn\n0.229250 0.484456 0.351490 Mn\n0.731478 0.989230 0.343858 Mn\n0.493614 0.728977 0.569996 P\n0.978502 0.238361 0.574413 P\n0.506386 0.271023 0.430004 P\n0.021498 0.761639 0.425587 P\n0.738360 0.489377 0.917522 C\n0.242046 0.990870 0.924121 C\n0.261640 0.510623 0.082478 C\n0.757954 0.009130 0.075879 C\n0.281781 0.524017 0.948495 O\n0.771154 0.013551 0.938521 O\n0.357288 0.097534 0.856875 O\n0.852822 0.597558 0.853434 O\n0.643430 0.393679 0.814222 O\n0.145398 0.893249 0.828322 O\n0.626554 0.667744 0.665077 O\n0.102846 0.182886 0.678394 O\n0.444264 0.858618 0.665084 O\n0.904573 0.360084 0.663372 O\n0.346898 0.579697 0.533852 O\n0.437714 0.201271 0.580218 O\n0.944575 0.688795 0.571352 O\n0.835753 0.086410 0.532324 O\n0.653102 0.420303 0.466148 O\n0.562286 0.798729 0.419782 O\n0.055425 0.311205 0.428648 O\n0.164247 0.913590 0.467676 O\n0.555736 0.141382 0.334916 O\n0.373446 0.332256 0.334923 O\n0.095427 0.639916 0.336628 O\n0.897154 0.817114 0.321606 O\n0.356570 0.606321 0.185778 O\n0.854602 0.106751 0.171678 O\n0.642712 0.902466 0.143125 O\n0.147178 0.402442 0.146566 O\n0.718219 0.475983 0.051505 O\n0.228846 0.986449 0.061479 O\n",
"nsites": 46,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6111675292705057,
"density_atomic": 0.07399067960865746,
"volume": 621.6999254946384,
"volume_molar": 8.139053177848316,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.12058205,
"energy_per_atom": -7.502621348913044,
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"updated_at": "2021-11-28T01:34:26.108000Z",
"spacegroup": 2
},
{
"id": "mp-1299593",
"created_at": "2022-09-04T14:39:36.454281Z",
"structure_string": "Li6 Mn6 Te2 O16\n1.0\n-1.682609 6.045053 -0.039260\n-1.686584 2.723126 5.393992\n10.425202 -0.027687 -0.024639\nLi Mn Te O\n6 6 2 16\ndirect\n0.215178 0.758226 0.738246 Li\n0.785305 0.240763 0.261825 Li\n0.751813 0.746541 0.749957 Li\n0.248231 0.253005 0.250100 Li\n0.260839 0.716212 0.238019 Li\n0.739708 0.283678 0.761962 Li\n0.999086 0.500404 0.000065 Mn\n0.500498 0.000126 0.500286 Mn\n0.499477 0.000330 0.999805 Mn\n0.000648 0.000151 0.500402 Mn\n0.499369 0.499815 0.999768 Mn\n0.000265 0.499964 0.499958 Mn\n0.500285 0.500000 0.499985 Te\n0.999734 0.000061 0.999908 Te\n0.672269 0.615236 0.896358 O\n0.114956 0.172048 0.396587 O\n0.885759 0.827993 0.603555 O\n0.326766 0.384974 0.103587 O\n0.163601 0.601096 0.392516 O\n0.673717 0.111034 0.887207 O\n0.595894 0.614835 0.379086 O\n0.113544 0.098533 0.879738 O\n0.101788 0.663939 0.891302 O\n0.610869 0.173712 0.387082 O\n0.325785 0.888978 0.112493 O\n0.836885 0.399111 0.607575 O\n0.885813 0.901637 0.120035 O\n0.404590 0.385293 0.620952 O\n0.389882 0.826188 0.613093 O\n0.897439 0.336118 0.108536 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.301586519593084,
"density_atomic": 0.08806503104966291,
"volume": 340.6573488071782,
"volume_molar": 6.8382883514841515,
"formula_full": "Li6 Mn6 Te2 O16",
"formula_reduced": "Li3Mn3TeO8",
"formula_anonymous": "AB3C3D8",
"energy": -212.43704452,
"energy_per_atom": -7.081234817333334,
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"updated_at": "2021-11-28T01:34:34.418000Z",
"spacegroup": 15
},
{
"id": "mp-1226377",
"created_at": "2022-09-04T14:39:38.915536Z",
"structure_string": "Cr2 Fe8 Sb20\n1.0\n0.000000 0.000000 3.182701\n5.905735 -0.000814 0.000000\n-0.004494 33.007528 0.000000\nCr Fe Sb\n2 8 20\ndirect\n0.500000 0.500102 0.099802 Cr\n0.500000 0.499898 0.300198 Cr\n0.500000 0.499678 0.500144 Fe\n0.500000 0.500000 0.700000 Fe\n0.500000 0.500322 0.899856 Fe\n0.000000 0.998884 0.998508 Fe\n0.000000 0.000000 0.200000 Fe\n0.000000 0.001116 0.401492 Fe\n0.000000 0.000045 0.600008 Fe\n0.000000 0.999955 0.799992 Fe\n0.500000 0.694948 0.026567 Sb\n0.500000 0.695100 0.227214 Sb\n0.500000 0.690772 0.429748 Sb\n0.500000 0.690753 0.629264 Sb\n0.500000 0.691018 0.829018 Sb\n0.500000 0.304900 0.172786 Sb\n0.500000 0.305052 0.373433 Sb\n0.500000 0.308982 0.570982 Sb\n0.500000 0.309247 0.770736 Sb\n0.500000 0.309228 0.970252 Sb\n0.000000 0.178286 0.068713 Sb\n0.000000 0.177967 0.269562 Sb\n0.000000 0.191400 0.471572 Sb\n0.000000 0.190958 0.670805 Sb\n0.000000 0.191221 0.870713 Sb\n0.000000 0.822033 0.130438 Sb\n0.000000 0.821714 0.331287 Sb\n0.000000 0.808779 0.529287 Sb\n0.000000 0.809042 0.729195 Sb\n0.000000 0.808600 0.928428 Sb\n",
"nsites": 30,
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"elements": [
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"Fe",
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],
"chemical_system": "Cr-Fe-Sb",
"density": 7.991883790910276,
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{
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{
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"structure_string": "Fe2 Mo12 Se16\n1.0\n6.836795 0.000000 0.000000\n-0.976793 9.565344 0.000000\n-0.197066 -0.075514 9.720576\nFe Mo Se\n2 12 16\ndirect\n0.116981 0.773378 0.261740 Fe\n0.883019 0.226622 0.738260 Fe\n0.457128 0.673926 0.093524 Mo\n0.764232 0.519564 0.071334 Mo\n0.417496 0.390987 0.156303 Mo\n0.582368 0.107578 0.345569 Mo\n0.468179 0.175030 0.597251 Mo\n0.233285 0.984647 0.432429 Mo\n0.766715 0.015353 0.567571 Mo\n0.531821 0.824970 0.402749 Mo\n0.417632 0.892422 0.654431 Mo\n0.582504 0.609013 0.843697 Mo\n0.235768 0.480436 0.928666 Mo\n0.542872 0.326074 0.906476 Mo\n0.793011 0.779240 0.010186 Se\n0.126326 0.536322 0.179415 Se\n0.626997 0.571396 0.309238 Se\n0.727166 0.257143 0.127914 Se\n0.277238 0.245651 0.379718 Se\n0.379742 0.935678 0.178768 Se\n0.797825 0.285181 0.501907 Se\n0.866166 0.945227 0.318835 Se\n0.133834 0.054773 0.681165 Se\n0.202175 0.714819 0.498093 Se\n0.620258 0.064322 0.821232 Se\n0.722762 0.754349 0.620282 Se\n0.272834 0.742857 0.872086 Se\n0.373003 0.428604 0.690762 Se\n0.873674 0.463678 0.820585 Se\n0.206989 0.220760 0.989814 Se\n",
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{
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"structure_string": "Zn3 Fe1 S4\n1.0\n12.616252 -1.917457 0.000000\n12.616252 1.917457 0.000000\n12.324831 0.000000 3.308322\nZn Fe S\n3 1 4\ndirect\n0.000038 0.000038 0.000038 Zn\n0.750055 0.750055 0.750055 Zn\n0.500077 0.500077 0.500077 Zn\n0.250115 0.250115 0.250115 Fe\n0.062481 0.062481 0.062481 S\n0.812463 0.812463 0.812463 S\n0.562754 0.562754 0.562754 S\n0.312018 0.312018 0.312018 S\n",
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}