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{
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"results": [
{
"id": "mp-769470",
"created_at": "2022-09-04T14:47:03.752534Z",
"structure_string": "Li11 Fe1 W7 O28\n1.0\n6.033317 6.053571 0.000000\n-6.033317 6.053571 0.000000\n0.000000 0.091397 8.301633\nLi Fe W O\n11 1 7 28\ndirect\n0.348295 0.643204 0.899655 Li\n0.643204 0.348295 0.899655 Li\n0.088732 0.648523 0.646135 Li\n0.348151 0.911145 0.642895 Li\n0.648523 0.088732 0.646135 Li\n0.911145 0.348151 0.642895 Li\n0.092966 0.349633 0.357657 Li\n0.349633 0.092966 0.357657 Li\n0.649235 0.905831 0.360403 Li\n0.905831 0.649235 0.360403 Li\n0.351829 0.351829 0.094219 Li\n0.630205 0.630205 0.122172 Fe\n0.992371 0.500480 0.000435 W\n0.500480 0.992371 0.000435 W\n0.354958 0.354958 0.638818 W\n0.644437 0.644437 0.652857 W\n0.998942 0.998942 0.499419 W\n0.357000 0.647102 0.363291 W\n0.647102 0.357000 0.363291 W\n0.387683 0.387683 0.852593 O\n0.621848 0.621848 0.871974 O\n0.118265 0.621184 0.877701 O\n0.621184 0.118265 0.877701 O\n0.375027 0.878389 0.875226 O\n0.878389 0.375027 0.875226 O\n0.121967 0.874253 0.622984 O\n0.874253 0.121967 0.622984 O\n0.398048 0.612013 0.605417 O\n0.612013 0.398048 0.605417 O\n0.146468 0.385131 0.615039 O\n0.385131 0.146468 0.615039 O\n0.618491 0.851593 0.617746 O\n0.851593 0.618491 0.617746 O\n0.148220 0.619633 0.372679 O\n0.619633 0.148220 0.372679 O\n0.383557 0.855621 0.384225 O\n0.855621 0.383557 0.384225 O\n0.395308 0.395308 0.388955 O\n0.614672 0.614672 0.370304 O\n0.123059 0.123059 0.375802 O\n0.877192 0.877192 0.374810 O\n0.119915 0.384228 0.125262 O\n0.384228 0.119915 0.125262 O\n0.623589 0.856007 0.121366 O\n0.856007 0.623589 0.121366 O\n0.403874 0.621723 0.140924 O\n0.621723 0.403874 0.140924 O\n",
"nsites": 47,
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"elements": [
"Li",
"Fe",
"W",
"O"
],
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"density": 5.112647792223648,
"density_atomic": 0.07750621831222933,
"volume": 606.4029573816027,
"volume_molar": 7.769880780068707,
"formula_full": "Li11 Fe1 W7 O28",
"formula_reduced": "Li11Fe(WO4)7",
"formula_anonymous": "AB7C11D28",
"energy": -364.89788922,
"energy_per_atom": -7.763784877021277,
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"band_gap": 2.8156,
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"updated_at": "2021-11-28T01:37:57.477000Z",
"spacegroup": 8
},
{
"id": "mp-720082",
"created_at": "2022-09-04T14:45:58.611176Z",
"structure_string": "K1 Cd6 H4 C12 Cl1 O26\n1.0\n9.360865 0.000000 0.000000\n4.610028 8.208270 0.000000\n4.590995 2.748818 8.895033\nK Cd H C Cl O\n1 6 4 12 1 26\ndirect\n0.993939 0.001552 0.000300 K\n0.276389 0.787144 0.271408 Cd\n0.800680 0.631022 0.270093 Cd\n0.642219 0.293475 0.275171 Cd\n0.349292 0.716833 0.731363 Cd\n0.213153 0.345916 0.720972 Cd\n0.696908 0.208242 0.727934 Cd\n0.858837 0.932902 0.302031 H\n0.945441 0.864552 0.299247 H\n0.142076 0.104934 0.701556 H\n0.061577 0.109036 0.699153 H\n0.572735 0.950405 0.045838 C\n0.424737 0.572653 0.040509 C\n0.559497 0.955749 0.435396 C\n0.977227 0.423546 0.025736 C\n0.036859 0.954749 0.570094 C\n0.049696 0.555735 0.432493 C\n0.942519 0.447886 0.563127 C\n0.955667 0.053195 0.437165 C\n0.045860 0.572962 0.953408 C\n0.444959 0.044198 0.561866 C\n0.564327 0.429634 0.964036 C\n0.428308 0.022734 0.971192 C\n0.455223 0.564036 0.498129 Cl\n0.455789 0.402430 0.638141 O\n0.304694 0.971461 0.038850 O\n0.987118 0.678943 0.022755 O\n0.052286 0.036629 0.309062 O\n0.558940 0.834779 0.172793 O\n0.430985 0.554749 0.168173 O\n0.035581 0.610198 0.301854 O\n0.195010 0.862169 0.539367 O\n0.672708 0.309533 0.030288 O\n0.865613 0.420431 0.153330 O\n0.589309 0.798291 0.471493 O\n0.390448 0.954237 0.692989 O\n0.144240 0.587278 0.466898 O\n0.845660 0.418116 0.530312 O\n0.615989 0.046725 0.305531 O\n0.409764 0.203431 0.525258 O\n0.160944 0.573184 0.826358 O\n0.317384 0.694379 0.974620 O\n0.796846 0.143768 0.467600 O\n0.959179 0.397908 0.691991 O\n0.556566 0.445887 0.837739 O\n0.445335 0.131951 0.842289 O\n0.943885 0.974032 0.698418 O\n0.034033 0.316634 0.957238 O\n0.691532 0.007723 0.976973 O\n0.603038 0.507043 0.361462 O\n",
"nsites": 50,
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"elements": [
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"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-K-O",
"density": 3.190451732743901,
"density_atomic": 0.07315682100761514,
"volume": 683.4632685145699,
"volume_molar": 8.231824014568833,
"formula_full": "K1 Cd6 H4 C12 Cl1 O26",
"formula_reduced": "KCd6H4C12ClO26",
"formula_anonymous": "ABC4D6E12F26",
"energy": -329.12447379,
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"updated_at": "2021-11-28T01:37:14.166000Z",
"spacegroup": 1
},
{
"id": "mp-555794",
"created_at": "2022-09-04T14:39:24.831624Z",
"structure_string": "Na2 Mg4 V6 O20\n1.0\n6.860779 0.000000 0.000000\n-1.388999 6.729555 0.000000\n-1.736374 -2.909738 9.157651\nNa Mg V O\n2 4 6 20\ndirect\n0.640844 0.021340 0.364626 Na\n0.359156 0.978660 0.635374 Na\n0.755876 0.431751 0.706387 Mg\n0.244124 0.568249 0.293613 Mg\n0.208117 0.183476 0.017535 Mg\n0.791883 0.816524 0.982465 Mg\n0.113678 0.048100 0.308045 V\n0.886322 0.951900 0.691955 V\n0.228065 0.427430 0.613413 V\n0.771935 0.572570 0.386587 V\n0.767242 0.337476 0.046188 V\n0.232758 0.662524 0.953812 V\n0.068924 0.192738 0.480588 O\n0.727018 0.108006 0.655402 O\n0.520424 0.239244 0.041362 O\n0.226492 0.242963 0.242417 O\n0.871215 0.912399 0.208703 O\n0.871430 0.131586 0.988003 O\n0.097353 0.519579 0.756897 O\n0.902647 0.480421 0.243103 O\n0.723472 0.396353 0.478203 O\n0.276528 0.603647 0.521797 O\n0.128785 0.087601 0.791297 O\n0.785759 0.497098 0.933612 O\n0.479576 0.760756 0.958638 O\n0.931076 0.807262 0.519412 O\n0.773508 0.757037 0.757583 O\n0.272982 0.891994 0.344598 O\n0.556473 0.634278 0.322056 O\n0.128570 0.868414 0.011997 O\n0.443527 0.365722 0.677944 O\n0.214241 0.502902 0.066388 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"V",
"O"
],
"chemical_system": "Mg-Na-O-V",
"density": 3.01952929095382,
"density_atomic": 0.07568435479160289,
"volume": 422.808651644215,
"volume_molar": 7.956916296085213,
"formula_full": "Na2 Mg4 V6 O20",
"formula_reduced": "NaMg2V3O10",
"formula_anonymous": "AB2C3D10",
"energy": -245.42822743,
"energy_per_atom": -7.6696321071875,
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"updated_at": "2021-11-28T01:34:41.049000Z",
"spacegroup": 2
},
{
"id": "mp-651786",
"created_at": "2022-09-04T14:42:02.387688Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n4.994482 -8.650696 0.000000\n4.994482 8.650696 0.000000\n0.000000 0.000000 10.292758\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.000000 0.000000 0.160563 Ca\n0.333333 0.666667 0.179188 Ca\n0.000000 0.000000 0.839437 Ca\n0.333333 0.666667 0.820812 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.500000 Mn\n0.262783 0.949943 0.351601 Si\n0.050057 0.312840 0.351601 Si\n0.642989 0.924343 0.000000 Si\n0.687160 0.737217 0.648399 Si\n0.281355 0.357011 0.000000 Si\n0.262783 0.949943 0.648399 Si\n0.075657 0.718645 0.000000 Si\n0.050057 0.312840 0.648399 Si\n0.687160 0.737217 0.351601 Si\n0.936903 0.605699 0.677019 Pb\n0.394301 0.331204 0.322981 Pb\n0.651395 0.585608 0.000000 Pb\n0.934213 0.348605 0.000000 Pb\n0.668796 0.063097 0.677019 Pb\n0.414392 0.065787 0.000000 Pb\n0.936903 0.605699 0.322981 Pb\n0.394301 0.331204 0.677019 Pb\n0.668796 0.063097 0.322981 Pb\n0.163017 0.173275 0.000000 O\n0.293500 0.033923 0.500000 O\n0.966077 0.259576 0.500000 O\n0.404038 0.420377 0.124453 O\n0.125432 0.198176 0.329901 O\n0.357150 0.092679 0.751664 O\n0.182442 0.492208 0.651551 O\n0.016339 0.595962 0.124453 O\n0.309766 0.817558 0.348449 O\n0.182442 0.492208 0.348449 O\n0.801824 0.927255 0.329901 O\n0.309766 0.817558 0.651551 O\n0.907321 0.264471 0.751664 O\n0.357150 0.092679 0.248336 O\n0.010258 0.836983 0.000000 O\n0.735529 0.642850 0.751664 O\n0.735529 0.642850 0.248336 O\n0.740424 0.706500 0.500000 O\n0.537738 0.732880 0.000000 O\n0.125432 0.198176 0.670099 O\n0.579623 0.983661 0.875547 O\n0.072745 0.874568 0.329901 O\n0.907321 0.264471 0.248336 O\n0.507792 0.690234 0.651551 O\n0.072745 0.874568 0.670099 O\n0.579623 0.983661 0.124453 O\n0.267120 0.804857 0.000000 O\n0.195143 0.462262 0.000000 O\n0.507792 0.690234 0.348449 O\n0.801824 0.927255 0.670099 O\n0.826725 0.989742 0.000000 O\n0.016339 0.595962 0.875547 O\n0.404038 0.420377 0.875547 O\n",
"nsites": 57,
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"elements": [
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],
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"density": 5.4159576956203965,
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"volume": 889.4125644478881,
"volume_molar": 9.396785362838166,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy": -422.62261677,
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"updated_at": "2021-11-28T01:35:38.141000Z",
"spacegroup": 174
},
{
"id": "mp-831245",
"created_at": "2022-09-04T14:46:05.211594Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n6.379474 -0.000293 -0.010840\n-0.004941 5.512384 5.075502\n-0.005842 -5.511913 5.075049\nLi Mn Si O\n8 4 4 16\ndirect\n0.250749 0.407668 0.091581 Li\n0.250767 0.907623 0.591581 Li\n0.750709 0.841160 0.158083 Li\n0.750696 0.341173 0.658105 Li\n0.498360 0.575025 0.423776 Li\n0.498403 0.075024 0.923765 Li\n0.998338 0.673349 0.825446 Li\n0.998325 0.173371 0.325434 Li\n0.244285 0.331749 0.665366 Mn\n0.744370 0.914922 0.582239 Mn\n0.244472 0.832382 0.165410 Mn\n0.744233 0.415093 0.082497 Mn\n0.999021 0.087527 0.917146 Si\n0.999148 0.587515 0.417128 Si\n0.499023 0.666696 0.837911 Si\n0.499092 0.166761 0.337938 Si\n0.993130 0.891476 0.003633 O\n0.993123 0.391465 0.503622 O\n0.493150 0.253181 0.141889 O\n0.493184 0.753216 0.641875 O\n0.213710 0.599396 0.293628 O\n0.213708 0.099238 0.793695 O\n0.713677 0.543250 0.849740 O\n0.713661 0.043260 0.349682 O\n0.285257 0.544000 0.864821 O\n0.285266 0.044099 0.364914 O\n0.785244 0.614522 0.294501 O\n0.785260 0.114470 0.794440 O\n0.504646 0.828296 0.002185 O\n0.504601 0.328272 0.502195 O\n0.004632 0.251798 0.078729 O\n0.004654 0.751796 0.578718 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density_atomic": 0.08965104638729146,
"volume": 356.93950365911377,
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"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
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"energy": -238.69995595,
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"updated_at": "2021-11-28T01:37:16.138000Z",
"spacegroup": 7
},
{
"id": "mp-696666",
"created_at": "2022-09-04T14:39:28.401803Z",
"structure_string": "H8 N2 Cl2 O4\n1.0\n6.484789 0.000000 0.000000\n0.000000 6.484789 0.000000\n0.000000 0.000000 3.786204\nH N Cl O\n8 2 2 4\ndirect\n0.458473 0.373305 0.341668 H\n0.958473 0.126695 0.658332 H\n0.541527 0.626695 0.341668 H\n0.041527 0.873305 0.658332 H\n0.373305 0.541527 0.658332 H\n0.873305 0.958473 0.341668 H\n0.626695 0.458473 0.658332 H\n0.126695 0.041527 0.341668 H\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.890816 Cl\n0.000000 0.500000 0.109184 Cl\n0.144723 0.644723 0.877557 O\n0.644723 0.855277 0.122443 O\n0.855277 0.355277 0.877557 O\n0.355277 0.144723 0.122443 O\n",
"nsites": 16,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-H-N-O",
"density": 1.7831998610345454,
"density_atomic": 0.10049033019736779,
"volume": 159.21929969356492,
"volume_molar": 5.992756465395455,
"formula_full": "H8 N2 Cl2 O4",
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"formula_anonymous": "ABC2D4",
"energy": -76.38256377,
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"updated_at": "2021-11-28T01:34:42.861000Z",
"spacegroup": 113
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{
"id": "mp-676951",
"created_at": "2022-09-04T14:40:36.281753Z",
"structure_string": "Dy6 Nb2 O14\n1.0\n5.384870 0.000000 0.000000\n0.138158 7.579510 0.000000\n0.277915 3.661048 7.430512\nDy Nb O\n6 2 14\ndirect\n0.041480 0.975887 0.986363 Dy\n0.996012 0.503679 0.981064 Dy\n0.555221 0.900077 0.744739 Dy\n0.490439 0.387335 0.727133 Dy\n0.500429 0.607928 0.209073 Dy\n0.463804 0.103373 0.252306 Dy\n0.987710 0.263172 0.515366 Nb\n0.009055 0.776350 0.466942 Nb\n0.773882 0.754755 0.992902 O\n0.243884 0.138997 0.698349 O\n0.711020 0.443516 0.462587 O\n0.247117 0.256550 0.981250 O\n0.272622 0.731893 0.956120 O\n0.251493 0.846070 0.240324 O\n0.783362 0.639861 0.699201 O\n0.814981 0.050512 0.493811 O\n0.277021 0.893123 0.530812 O\n0.188403 0.348324 0.295888 O\n0.673184 0.367862 0.131333 O\n0.750014 0.149741 0.785092 O\n0.164323 0.518054 0.542577 O\n0.773402 0.881511 0.270603 O\n",
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"spacegroup": 1
},
{
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