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"results": [
{
"id": "mp-758845",
"created_at": "2022-09-04T14:41:21.815675Z",
"structure_string": "Ba10 Nb4 O20\n1.0\n3.078653 -5.356664 0.000000\n3.078653 5.356664 0.000000\n0.000000 0.000000 18.335284\nBa Nb O\n10 4 20\ndirect\n0.831875 0.168125 0.750501 Ba\n0.807702 0.192298 0.981575 Ba\n0.496239 0.503761 0.864922 Ba\n0.500439 0.499561 0.635046 Ba\n0.503761 0.496239 0.364922 Ba\n0.499561 0.500439 0.135046 Ba\n0.850706 0.149294 0.519658 Ba\n0.192298 0.807702 0.481575 Ba\n0.168125 0.831875 0.250501 Ba\n0.149294 0.850706 0.019658 Ba\n0.836671 0.163329 0.330725 Nb\n0.830911 0.169089 0.169806 Nb\n0.163329 0.836671 0.830725 Nb\n0.169089 0.830911 0.669806 Nb\n0.562876 0.437124 0.999733 O\n0.975464 0.483846 0.380124 O\n0.003969 0.475984 0.114672 O\n0.687250 0.312750 0.245135 O\n0.126936 0.312836 0.252444 O\n0.516154 0.024536 0.380124 O\n0.524016 0.996031 0.114672 O\n0.687164 0.873064 0.252444 O\n0.984850 0.015150 0.389456 O\n0.993506 0.006494 0.121248 O\n0.006494 0.993506 0.621248 O\n0.015150 0.984850 0.889456 O\n0.312836 0.126936 0.752444 O\n0.483846 0.975464 0.880124 O\n0.873064 0.687164 0.752444 O\n0.475984 0.003969 0.614672 O\n0.312750 0.687250 0.745135 O\n0.024536 0.516154 0.880124 O\n0.996031 0.524016 0.614672 O\n0.437124 0.562876 0.499733 O\n",
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"elements": [
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"volume": 604.7456935279247,
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"formula_full": "Ba10 Nb4 O20",
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"spacegroup": 36
},
{
"id": "mp-1329345",
"created_at": "2022-09-04T14:41:21.820208Z",
"structure_string": "Zn4 Ni4 P8 W4 O36\n1.0\n6.468172 0.000000 0.000000\n0.000000 7.685924 0.000000\n0.000000 0.000000 14.510038\nZn Ni P W O\n4 4 8 4 36\ndirect\n0.247875 0.720139 0.316295 Zn\n0.252125 0.279861 0.816295 Zn\n0.747875 0.779861 0.683705 Zn\n0.752125 0.220139 0.183705 Zn\n0.998526 0.750475 0.500281 Ni\n0.001474 0.250475 0.999719 Ni\n0.501474 0.249525 0.000281 Ni\n0.498526 0.749525 0.499719 Ni\n0.752966 0.097939 0.428709 P\n0.252966 0.402061 0.571291 P\n0.247034 0.597939 0.071291 P\n0.747034 0.902061 0.928709 P\n0.251768 0.126981 0.190403 P\n0.751768 0.373019 0.809597 P\n0.748232 0.626981 0.309597 P\n0.248232 0.873019 0.690403 P\n0.251995 0.113831 0.382628 W\n0.751995 0.386169 0.617372 W\n0.748005 0.613831 0.117372 W\n0.248005 0.886169 0.882628 W\n0.548537 0.367847 0.867972 O\n0.048537 0.132153 0.132028 O\n0.451463 0.867847 0.632028 O\n0.951463 0.632153 0.367972 O\n0.454966 0.134257 0.132763 O\n0.954966 0.365743 0.867237 O\n0.545034 0.634257 0.367237 O\n0.045034 0.865743 0.632763 O\n0.750563 0.085835 0.973110 O\n0.250563 0.414165 0.026890 O\n0.249437 0.585835 0.526890 O\n0.749437 0.914165 0.473110 O\n0.248509 0.872105 0.435056 O\n0.748509 0.627895 0.564944 O\n0.751491 0.372105 0.064944 O\n0.251491 0.127895 0.935056 O\n0.251500 0.959255 0.253890 O\n0.751500 0.540745 0.746110 O\n0.748500 0.459255 0.246110 O\n0.248500 0.040745 0.753890 O\n0.934783 0.873279 0.865211 O\n0.434783 0.626721 0.134789 O\n0.065217 0.373279 0.634789 O\n0.565217 0.126721 0.365211 O\n0.067457 0.625427 0.136278 O\n0.567457 0.874573 0.863722 O\n0.932543 0.125427 0.363722 O\n0.432543 0.374573 0.636278 O\n0.251224 0.727999 0.764878 O\n0.751224 0.772001 0.235122 O\n0.748776 0.227999 0.735122 O\n0.248776 0.272001 0.264878 O\n0.248575 0.732602 0.992402 O\n0.748575 0.767398 0.007598 O\n0.751425 0.232602 0.507598 O\n0.251425 0.267398 0.492402 O\n",
"nsites": 56,
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"elements": [
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"Ni",
"P",
"W",
"O"
],
"chemical_system": "Ni-O-P-W-Zn",
"density": 4.73182235804402,
"density_atomic": 0.0776321888647209,
"volume": 721.3502648699448,
"volume_molar": 7.757272914839448,
"formula_full": "Zn4 Ni4 P8 W4 O36",
"formula_reduced": "ZnNiP2WO9",
"formula_anonymous": "ABCD2E9",
"energy": -424.73716126,
"energy_per_atom": -7.584592165357143,
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"energy_uncorrected": -372.08916126,
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"total_magnetization": 16.0,
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"updated_at": "2021-11-28T01:35:13.707000Z",
"spacegroup": 62
},
{
"id": "mp-1204728",
"created_at": "2022-09-04T14:41:21.753638Z",
"structure_string": "Tm10 Mn13 C18\n1.0\n-4.995314 4.995314 4.995314\n4.995314 -4.995314 4.995314\n4.995314 4.995314 -4.995314\nTm Mn C\n10 13 18\ndirect\n0.500000 0.750000 0.250000 Tm\n0.750000 0.500000 0.250000 Tm\n0.250000 0.750000 0.500000 Tm\n0.250000 0.500000 0.750000 Tm\n0.500000 0.250000 0.750000 Tm\n0.750000 0.250000 0.500000 Tm\n0.409870 0.000000 0.000000 Tm\n0.000000 0.409870 0.000000 Tm\n0.000000 0.000000 0.409870 Tm\n0.590130 0.590130 0.590130 Tm\n0.000000 0.000000 0.000000 Mn\n0.665358 0.819882 0.000000 Mn\n0.845475 0.180118 0.180118 Mn\n0.665358 0.000000 0.819882 Mn\n0.819882 0.665358 0.000000 Mn\n0.000000 0.665358 0.819882 Mn\n0.180118 0.845475 0.180118 Mn\n0.180118 0.180118 0.845475 Mn\n0.000000 0.819882 0.665358 Mn\n0.819882 0.000000 0.665358 Mn\n0.334642 0.334642 0.154525 Mn\n0.154525 0.334642 0.334642 Mn\n0.334642 0.154525 0.334642 Mn\n0.702930 0.221725 0.000000 C\n0.481205 0.778275 0.778275 C\n0.702930 0.000000 0.221725 C\n0.221725 0.702930 0.000000 C\n0.000000 0.702930 0.221725 C\n0.778275 0.481205 0.778275 C\n0.778275 0.778275 0.481205 C\n0.000000 0.221725 0.702930 C\n0.221725 0.000000 0.702930 C\n0.297070 0.297070 0.518795 C\n0.518795 0.297070 0.297070 C\n0.297070 0.518795 0.297070 C\n0.569140 0.569140 0.000000 C\n0.000000 0.430860 0.430860 C\n0.569140 0.000000 0.569140 C\n0.000000 0.569140 0.569140 C\n0.430860 0.000000 0.430860 C\n0.430860 0.430860 0.000000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Tm",
"Mn",
"C"
],
"chemical_system": "C-Mn-Tm",
"density": 8.724833401881021,
"density_atomic": 0.08223098402113023,
"volume": 498.5955171041679,
"volume_molar": 7.3234448446494795,
"formula_full": "Tm10 Mn13 C18",
"formula_reduced": "Tm10Mn13C18",
"formula_anonymous": "A10B13C18",
"energy": -342.92950983000003,
"energy_per_atom": -8.364134386097561,
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"energy_uncorrected": -342.92950983000003,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:12.362000Z",
"spacegroup": 217
},
{
"id": "mp-774653",
"created_at": "2022-09-04T14:41:21.762661Z",
"structure_string": "Li4 Mn3 Cu2 Sn3 O16\n1.0\n6.082861 -0.012420 0.133227\n-3.052195 5.286392 0.000498\n0.210670 0.122563 9.816349\nLi Mn Cu Sn O\n4 3 2 3 16\ndirect\n0.340843 0.670435 0.884467 Li\n0.981205 0.990611 0.994463 Li\n0.991461 0.995765 0.501343 Li\n0.665651 0.332836 0.393129 Li\n0.665898 0.832935 0.216700 Mn\n0.832371 0.663752 0.715333 Mn\n0.832296 0.168574 0.715328 Mn\n0.331864 0.665964 0.493168 Cu\n0.672267 0.336144 0.985343 Cu\n0.169899 0.830610 0.214386 Sn\n0.169871 0.339281 0.214384 Sn\n0.341878 0.170986 0.713268 Sn\n0.154509 0.835187 0.601594 O\n0.017061 0.508498 0.334141 O\n0.366270 0.683162 0.100523 O\n0.976189 0.988060 0.318722 O\n0.976857 0.988411 0.811461 O\n0.154488 0.319388 0.601588 O\n0.485705 0.959449 0.338604 O\n0.485683 0.526263 0.338614 O\n0.326914 0.163499 0.092745 O\n0.691211 0.845637 0.614823 O\n0.524255 0.493531 0.829695 O\n0.524175 0.030674 0.829650 O\n0.699011 0.349559 0.606736 O\n0.835153 0.688234 0.106235 O\n0.951862 0.475916 0.835211 O\n0.835152 0.146940 0.106188 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Li-Mn-O-Sn",
"density": 4.910616879056154,
"density_atomic": 0.08886417053819658,
"volume": 315.0876200207679,
"volume_molar": 6.776792855351638,
"formula_full": "Li4 Mn3 Cu2 Sn3 O16",
"formula_reduced": "Li4Mn3Cu2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -186.02031884,
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"updated_at": "2021-11-28T01:35:20.708000Z",
"spacegroup": 8
},
{
"id": "mp-15013",
"created_at": "2022-09-04T14:41:21.763293Z",
"structure_string": "Rb6 B6 S12\n1.0\n5.576662 -8.053154 0.000000\n5.576662 8.053154 0.000000\n-6.052747 0.000000 7.701733\nRb B S\n6 6 12\ndirect\n0.250000 0.699128 0.800872 Rb\n0.800872 0.250000 0.699128 Rb\n0.699128 0.800872 0.250000 Rb\n0.750000 0.300872 0.199128 Rb\n0.199128 0.750000 0.300872 Rb\n0.300872 0.199128 0.750000 Rb\n0.250000 0.362061 0.137939 B\n0.137939 0.250000 0.362061 B\n0.362061 0.137939 0.250000 B\n0.750000 0.637939 0.862061 B\n0.862061 0.750000 0.637939 B\n0.637939 0.862061 0.750000 B\n0.866122 0.633878 0.750000 S\n0.633878 0.750000 0.866122 S\n0.750000 0.866122 0.633878 S\n0.133878 0.366122 0.250000 S\n0.366122 0.250000 0.133878 S\n0.250000 0.133878 0.366122 S\n0.527582 0.972418 0.750000 S\n0.972418 0.750000 0.527582 S\n0.750000 0.527582 0.972418 S\n0.472418 0.027582 0.250000 S\n0.027582 0.250000 0.472418 S\n0.250000 0.472418 0.027582 S\n",
"nsites": 24,
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"elements": [
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"B",
"S"
],
"chemical_system": "B-Rb-S",
"density": 2.31030733256873,
"density_atomic": 0.03469384712159697,
"volume": 691.7653126182125,
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"formula_full": "Rb6 B6 S12",
"formula_reduced": "RbBS2",
"formula_anonymous": "ABC2",
"energy": -122.79149716,
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"spacegroup": 167
},
{
"id": "mp-1177555",
"created_at": "2022-09-04T14:41:21.769915Z",
"structure_string": "Li8 Mn10 Fe8 O36\n1.0\n2.912402 0.000000 0.000000\n0.000000 9.108436 0.000000\n0.000000 0.036604 24.782805\nLi Mn Fe O\n8 10 8 36\ndirect\n0.500000 0.817306 0.990357 Li\n0.500000 0.789246 0.206745 Li\n0.500000 0.706563 0.702884 Li\n0.500000 0.684304 0.490599 Li\n0.500000 0.316931 0.508710 Li\n0.500000 0.295156 0.299054 Li\n0.500000 0.206522 0.796590 Li\n0.500000 0.184932 0.008630 Li\n0.500000 0.000116 0.500096 Mn\n0.500000 0.999984 0.103934 Mn\n0.000000 0.846138 0.810100 Mn\n0.000000 0.653965 0.308938 Mn\n0.500000 0.498912 0.603573 Mn\n0.500000 0.501843 0.998698 Mn\n0.500000 0.501827 0.396371 Mn\n0.000000 0.346495 0.690777 Mn\n0.000000 0.156139 0.190068 Mn\n0.500000 0.999401 0.896895 Mn\n0.500000 0.993021 0.306387 Fe\n0.000000 0.844447 0.587758 Fe\n0.000000 0.653020 0.087180 Fe\n0.500000 0.507267 0.807313 Fe\n0.500000 0.486457 0.191824 Fe\n0.000000 0.344286 0.911928 Fe\n0.000000 0.155695 0.412496 Fe\n0.500000 0.008103 0.693648 Fe\n0.500000 0.009838 0.422094 O\n0.500000 0.990249 0.578051 O\n0.000000 0.943312 0.942476 O\n0.000000 0.959209 0.157971 O\n0.000000 0.874778 0.668304 O\n0.500000 0.893677 0.761851 O\n0.000000 0.857257 0.502267 O\n0.000000 0.856171 0.283238 O\n0.500000 0.807523 0.859113 O\n0.500000 0.803246 0.080933 O\n0.500000 0.694402 0.579605 O\n0.500000 0.693358 0.358217 O\n0.000000 0.644898 0.785295 O\n0.000000 0.645062 0.001474 O\n0.500000 0.607840 0.260961 O\n0.000000 0.614292 0.166710 O\n0.000000 0.541728 0.657464 O\n0.000000 0.557194 0.442022 O\n0.500000 0.508740 0.076236 O\n0.500000 0.491112 0.920627 O\n0.000000 0.442769 0.558175 O\n0.000000 0.458480 0.342460 O\n0.000000 0.372322 0.831668 O\n0.500000 0.394852 0.738740 O\n0.000000 0.358914 0.996955 O\n0.000000 0.357816 0.214990 O\n0.500000 0.306722 0.641894 O\n0.500000 0.305792 0.420458 O\n0.500000 0.194614 0.921102 O\n0.500000 0.193763 0.141112 O\n0.000000 0.145363 0.716264 O\n0.000000 0.143203 0.497886 O\n0.500000 0.110666 0.238657 O\n0.000000 0.125917 0.331913 O\n0.000000 0.041829 0.843116 O\n0.000000 0.055020 0.058150 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.111153457619095,
"density_atomic": 0.09430747085035797,
"volume": 657.4240560260414,
"volume_molar": 6.385645490966044,
"formula_full": "Li8 Mn10 Fe8 O36",
"formula_reduced": "Li4Mn5(Fe2O9)2",
"formula_anonymous": "A4B4C5D18",
"energy": -467.28646928,
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"energy_uncorrected": -407.82646928,
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"updated_at": "2021-11-28T01:35:17.509000Z",
"spacegroup": 6
},
{
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