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{
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{
"id": "mp-774802",
"created_at": "2022-09-04T14:47:12.174347Z",
"structure_string": "Nb2 Cu2 P4 O16\n1.0\n6.207111 0.000000 0.000000\n0.000000 5.121461 0.000000\n0.000000 0.205677 9.950335\nNb Cu P O\n2 2 4 16\ndirect\n0.750000 0.470462 0.776009 Nb\n0.250000 0.529538 0.223991 Nb\n0.250000 0.929687 0.722594 Cu\n0.750000 0.070313 0.277406 Cu\n0.250000 0.444402 0.900096 P\n0.750000 0.896204 0.597316 P\n0.250000 0.103796 0.402684 P\n0.750000 0.555598 0.099904 P\n0.750000 0.656088 0.949319 O\n0.250000 0.738661 0.895415 O\n0.045174 0.321795 0.832737 O\n0.454826 0.321795 0.832737 O\n0.938852 0.740710 0.672401 O\n0.561148 0.740710 0.672401 O\n0.750000 0.184942 0.642985 O\n0.250000 0.129423 0.551132 O\n0.750000 0.870577 0.448868 O\n0.250000 0.815058 0.357015 O\n0.061148 0.259290 0.327599 O\n0.438852 0.259290 0.327599 O\n0.545174 0.678205 0.167263 O\n0.954826 0.678205 0.167263 O\n0.750000 0.261339 0.104585 O\n0.250000 0.343912 0.050681 O\n",
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"spacegroup": 11
},
{
"id": "mp-1094434",
"created_at": "2022-09-04T14:47:12.193125Z",
"structure_string": "Mg5 Zn1\n1.0\n1.577037 -8.066753 0.000000\n1.577037 8.066753 0.000000\n0.000000 0.000000 5.026602\nMg Zn\n5 1\ndirect\n0.000523 0.999477 0.500000 Mg\n0.329422 0.670578 0.500000 Mg\n0.669610 0.330390 0.500000 Mg\n0.438869 0.561131 0.000000 Mg\n0.117509 0.882491 0.000000 Mg\n0.777399 0.222601 0.000000 Zn\n",
"nsites": 6,
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"elements": [
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"density": 2.4271256457495007,
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"volume": 127.89251780986761,
"volume_molar": 12.836445740030495,
"formula_full": "Mg5 Zn1",
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"energy": -9.43918091,
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"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:37:55.862000Z",
"spacegroup": 38
},
{
"id": "mp-1178141",
"created_at": "2022-09-04T14:47:12.216941Z",
"structure_string": "K1 Dy1 O2\n1.0\n6.346442 -1.740714 0.000000\n6.346442 1.740714 0.000000\n5.868996 0.000000 2.976961\nK Dy O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Dy\n0.228427 0.228427 0.228427 O\n0.771573 0.771573 0.771573 O\n",
"nsites": 4,
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"elements": [
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"density": 5.897333196855733,
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"volume": 65.77500328475267,
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"formula_full": "K1 Dy1 O2",
"formula_reduced": "KDyO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:50.983000Z",
"spacegroup": 166
},
{
"id": "mp-774609",
"created_at": "2022-09-04T14:47:12.235808Z",
"structure_string": "Na5 Li3 Ti5 O14\n1.0\n5.234243 0.000000 0.000000\n-0.896715 6.984999 0.000000\n-1.639884 -0.264330 8.097431\nNa Li Ti O\n5 3 5 14\ndirect\n0.513176 0.000592 0.497475 Na\n0.909963 0.846759 0.346692 Na\n0.657307 0.309356 0.809408 Na\n0.073603 0.136366 0.639946 Na\n0.351574 0.712334 0.210987 Na\n0.218612 0.442174 0.938630 Li\n0.858394 0.706843 0.716719 Li\n0.567959 0.151849 0.139832 Li\n0.008518 0.988013 0.993654 Ti\n0.446739 0.858362 0.866673 Ti\n0.274004 0.576977 0.584646 Ti\n0.698034 0.429788 0.422937 Ti\n0.124228 0.279779 0.266748 Ti\n0.126277 0.752742 0.952062 O\n0.749714 0.981387 0.782291 O\n0.207789 0.827229 0.620937 O\n0.484301 0.593028 0.803247 O\n0.968175 0.448298 0.650740 O\n0.307717 0.103710 0.901230 O\n0.597189 0.673228 0.477301 O\n0.036988 0.536672 0.350244 O\n0.680320 0.881756 0.072088 O\n0.404624 0.313167 0.518504 O\n0.831981 0.179889 0.373735 O\n0.456853 0.404762 0.212595 O\n0.945172 0.267427 0.051498 O\n0.215249 0.025823 0.228099 O\n",
"nsites": 27,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.3603135691440227,
"density_atomic": 0.09120030253330769,
"volume": 296.0516495012635,
"volume_molar": 6.603202613062194,
"formula_full": "Na5 Li3 Ti5 O14",
"formula_reduced": "Na5Li3Ti5O14",
"formula_anonymous": "A3B5C5D14",
"energy": -199.73970118,
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"spacegroup": 1
},
{
"id": "mp-1193685",
"created_at": "2022-09-04T14:47:12.375209Z",
"structure_string": "Rb12 Fe4 S12\n1.0\n3.493407 -9.639500 0.000000\n3.493407 9.639500 0.000000\n0.000000 0.000000 12.927890\nRb Fe S\n12 4 12\ndirect\n0.864485 0.864485 0.321856 Rb\n0.135515 0.135515 0.678144 Rb\n0.635515 0.635515 0.821856 Rb\n0.364485 0.364485 0.178144 Rb\n0.832305 0.478257 0.127055 Rb\n0.521743 0.167695 0.872945 Rb\n0.021743 0.667695 0.627055 Rb\n0.332305 0.978257 0.372945 Rb\n0.167695 0.521743 0.872945 Rb\n0.478257 0.832305 0.127055 Rb\n0.978257 0.332305 0.372945 Rb\n0.667695 0.021743 0.627055 Rb\n0.081377 0.918623 0.000000 Fe\n0.581377 0.418623 0.500000 Fe\n0.918623 0.081377 0.000000 Fe\n0.418623 0.581377 0.500000 Fe\n0.997461 0.292295 0.119045 S\n0.707705 0.002539 0.880955 S\n0.207705 0.502539 0.619045 S\n0.497461 0.792295 0.380955 S\n0.002539 0.707705 0.880955 S\n0.292295 0.997461 0.119045 S\n0.792295 0.497461 0.380955 S\n0.502539 0.207705 0.619045 S\n0.788545 0.788545 0.069325 S\n0.211455 0.211455 0.930675 S\n0.711455 0.711455 0.569325 S\n0.288545 0.288545 0.430675 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.115872181817552,
"density_atomic": 0.03215856741201031,
"volume": 870.6855514198932,
"volume_molar": 18.72639624410291,
"formula_full": "Rb12 Fe4 S12",
"formula_reduced": "Rb3FeS3",
"formula_anonymous": "AB3C3",
"energy": -126.35911669,
"energy_per_atom": -4.512825596071428,
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"updated_at": "2021-11-28T01:37:53.632000Z",
"spacegroup": 64
},
{
"id": "mp-531917",
"created_at": "2022-09-04T14:47:12.428218Z",
"structure_string": "Al16 Ni8 O32\n1.0\n2.886847 4.977823 0.000000\n-2.886847 4.977823 0.000000\n0.000000 3.214077 18.637448\nAl Ni O\n16 8 32\ndirect\n0.125012 0.629292 0.125673 Al\n0.999822 0.999822 0.002919 Al\n0.900490 0.900490 0.284450 Al\n0.629292 0.125012 0.125673 Al\n0.374877 0.875311 0.374874 Al\n0.150128 0.150128 0.532974 Al\n0.875311 0.374877 0.374874 Al\n0.601097 0.601097 0.216278 Al\n0.398814 0.398814 0.781204 Al\n0.124747 0.624713 0.624483 Al\n0.849650 0.849650 0.466462 Al\n0.624713 0.124747 0.624483 Al\n0.872007 0.376429 0.873975 Al\n0.376429 0.872007 0.873975 Al\n0.099098 0.099098 0.716539 Al\n0.349757 0.349757 0.969745 Al\n0.655105 0.655105 0.031727 Ni\n0.125201 0.125201 0.125853 Ni\n0.375089 0.375089 0.375080 Ni\n0.250996 0.250996 0.249611 Ni\n0.624953 0.624953 0.624624 Ni\n0.500015 0.500015 0.499869 Ni\n0.873178 0.873178 0.874207 Ni\n0.748858 0.748858 0.749988 Ni\n0.275079 0.815601 0.063795 O\n0.931586 0.931586 0.187579 O\n0.815601 0.275079 0.063795 O\n0.831490 0.831490 0.067011 O\n0.439725 0.439725 0.181591 O\n0.551680 0.049152 0.316965 O\n0.320250 0.320250 0.066606 O\n0.049152 0.551680 0.316965 O\n0.453999 0.947963 0.183088 O\n0.180449 0.180449 0.434858 O\n0.063848 0.063848 0.317783 O\n0.947963 0.453999 0.183088 O\n0.686806 0.686806 0.432913 O\n0.802607 0.298189 0.566492 O\n0.701456 0.197607 0.433628 O\n0.569772 0.569772 0.315246 O\n0.298189 0.802607 0.566492 O\n0.430114 0.430114 0.683317 O\n0.312600 0.312600 0.567075 O\n0.197607 0.701456 0.433628 O\n0.936201 0.936201 0.683016 O\n0.054705 0.545287 0.815904 O\n0.950937 0.447250 0.683582 O\n0.819481 0.819481 0.565285 O\n0.545287 0.054705 0.815904 O\n0.678360 0.678360 0.925529 O\n0.557884 0.557884 0.816284 O\n0.447250 0.950937 0.683582 O\n0.179441 0.179441 0.937227 O\n0.068800 0.068800 0.815869 O\n0.188431 0.708610 0.938181 O\n0.708610 0.188431 0.938181 O\n",
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],
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"density": 4.3810992531088795,
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"volume": 535.6482097621762,
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"formula_full": "Al16 Ni8 O32",
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{
"id": "mp-1041585",
"created_at": "2022-09-04T14:47:12.192662Z",
"structure_string": "Re2 W4 O16\n1.0\n5.817311 0.000000 0.000000\n0.000000 5.090101 0.000000\n0.000000 5.046587 9.390791\nRe W O\n2 4 16\ndirect\n0.648506 0.000000 0.750000 Re\n0.351494 0.000000 0.250000 Re\n0.833289 0.261406 0.003658 W\n0.833289 0.738594 0.496342 W\n0.166711 0.738594 0.996342 W\n0.166711 0.261406 0.503658 W\n0.656865 0.439699 0.636264 O\n0.656865 0.560301 0.863736 O\n0.343135 0.560301 0.363736 O\n0.343135 0.439699 0.136264 O\n0.111440 0.973151 0.108228 O\n0.111440 0.026849 0.391772 O\n0.888560 0.026849 0.891772 O\n0.888560 0.973151 0.608228 O\n0.402545 0.019104 0.619392 O\n0.402545 0.980896 0.880608 O\n0.597455 0.980896 0.380608 O\n0.597455 0.019104 0.119392 O\n0.106701 0.453864 0.611507 O\n0.893299 0.546136 0.388493 O\n0.106701 0.546136 0.888493 O\n0.893299 0.453864 0.111507 O\n",
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"formula_full": "Re2 W4 O16",
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"updated_at": "2021-11-28T01:37:53.284000Z",
"spacegroup": 13
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{
"id": "mp-1521595",
"created_at": "2022-09-04T14:47:12.208701Z",
"structure_string": "Ca1 Nd1 Mn4 O12\n1.0\n0.000000 3.725969 3.827170\n0.000000 -3.725969 3.827170\n7.557405 0.000000 0.000000\nCa Nd Mn O\n1 1 4 12\ndirect\n0.509823 0.509823 -0.000000 Ca\n0.981991 0.981991 0.500000 Nd\n0.495269 0.001729 0.754658 Mn\n0.495269 0.001729 0.245342 Mn\n0.001729 0.495269 0.245342 Mn\n0.001729 0.495269 0.754658 Mn\n0.713637 0.287435 0.745372 O\n0.287435 0.713637 0.745372 O\n0.287435 0.713637 0.254628 O\n0.713637 0.287435 0.254628 O\n0.789440 0.789440 0.784893 O\n0.213060 0.213060 0.705268 O\n0.213060 0.213060 0.294732 O\n0.789440 0.789440 0.215107 O\n0.450334 0.059558 -0.000000 O\n0.537465 0.962189 0.500000 O\n0.059558 0.450334 -0.000000 O\n0.962189 0.537465 0.500000 O\n",
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"formula_full": "Ca1 Nd1 Mn4 O12",
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{
"id": "mp-1188864",
"created_at": "2022-09-04T14:47:12.245518Z",
"structure_string": "Ca2 Ti4 O12\n1.0\n5.182291 0.000000 -0.046349\n2.585891 4.491242 5.051705\n2.585891 -4.491242 5.051705\nCa Ti O\n2 4 12\ndirect\n0.250000 0.251758 0.248242 Ca\n0.750000 0.748242 0.751758 Ca\n0.977502 0.854539 0.179204 Ti\n0.522498 0.320796 0.645461 Ti\n0.022498 0.145461 0.820796 Ti\n0.477502 0.679204 0.354539 Ti\n0.463906 0.399710 0.392274 O\n0.036094 0.107726 0.100290 O\n0.536094 0.600290 0.607726 O\n0.963906 0.892274 0.899710 O\n0.065689 0.790570 0.428020 O\n0.434311 0.071980 0.709430 O\n0.934311 0.209430 0.571980 O\n0.565689 0.928020 0.290570 O\n0.917287 0.580045 0.222034 O\n0.582713 0.277966 0.919955 O\n0.082713 0.419955 0.777966 O\n0.417287 0.722034 0.080045 O\n",
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{
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{
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{
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}