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{
"id": "mp-1181261",
"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
"nsites": 148,
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"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 2.0581241765064964,
"density_atomic": 0.06403103039522304,
"volume": 2311.3793279053866,
"volume_molar": 9.405034907027321,
"formula_full": "K16 Ti8 C32 O92",
"formula_reduced": "K4Ti2C8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1051.07573811,
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"energy_uncorrected": -1036.26373811,
"band_gap": 0.6403000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.479000Z",
"spacegroup": 14
},
{
"id": "mp-1247028",
"created_at": "2022-09-04T14:47:03.691044Z",
"structure_string": "Mg2 Mn1 V3 S8\n1.0\n6.258337 -0.000439 3.618336\n2.088290 5.969976 3.613862\n0.003276 -0.003176 7.230988\nMg Mn V S\n2 1 3 8\ndirect\n0.874381 0.876807 0.874340 Mg\n0.125630 0.123190 0.125666 Mg\n0.500015 0.999991 0.500003 Mn\n0.499997 0.500015 0.499959 V\n0.500016 0.499999 0.000009 V\n0.000000 0.499993 0.500027 V\n0.738174 0.736967 0.738441 S\n0.261602 0.263172 0.713433 S\n0.261428 0.714762 0.262018 S\n0.713748 0.262898 0.261453 S\n0.738533 0.285257 0.737968 S\n0.286252 0.737081 0.738554 S\n0.261822 0.263034 0.261568 S\n0.738409 0.736831 0.286561 S\n",
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"elements": [
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],
"chemical_system": "Mg-Mn-S-V",
"density": 3.1526265700232052,
"density_atomic": 0.05182330221808828,
"volume": 270.1487439199402,
"volume_molar": 11.62052687159339,
"formula_full": "Mg2 Mn1 V3 S8",
"formula_reduced": "Mg2MnV3S8",
"formula_anonymous": "AB2C3D8",
"energy": -89.83185339,
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"updated_at": "2021-11-28T01:37:48.480000Z",
"spacegroup": 166
},
{
"id": "mp-1200184",
"created_at": "2022-09-04T14:46:57.636277Z",
"structure_string": "Zn2 H28 C4 N20 Cl4 O28\n1.0\n6.641383 0.000000 -4.874217\n-6.549513 0.000000 -5.689014\n0.000000 12.931434 0.000000\nZn H C N Cl O\n2 28 4 20 4 28\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.477604 0.143189 0.813120 H\n0.022396 0.356811 0.313120 H\n0.522396 0.856811 0.186880 H\n0.977604 0.643189 0.686880 H\n0.304322 0.930774 0.903701 H\n0.195678 0.569226 0.403701 H\n0.695678 0.069226 0.096299 H\n0.804322 0.430774 0.596299 H\n0.630875 0.404809 0.829820 H\n0.869125 0.095191 0.329820 H\n0.369125 0.595191 0.170180 H\n0.130875 0.904809 0.670180 H\n0.203825 0.975618 0.017309 H\n0.296175 0.524382 0.517308 H\n0.796175 0.024382 0.982692 H\n0.703825 0.475618 0.482691 H\n0.441354 0.419128 0.795437 H\n0.058646 0.080872 0.295437 H\n0.558646 0.580872 0.204563 H\n0.941354 0.919128 0.704563 H\n0.750792 0.412221 0.114485 H\n0.749208 0.087779 0.614485 H\n0.249208 0.587779 0.885515 H\n0.250792 0.912221 0.385515 H\n0.791148 0.398616 0.997957 H\n0.708852 0.101384 0.497957 H\n0.208852 0.601384 0.002043 H\n0.291148 0.898616 0.502043 H\n0.349710 0.163480 0.948958 C\n0.150290 0.336520 0.448958 C\n0.650290 0.836520 0.051042 C\n0.849710 0.663480 0.551042 C\n0.508916 0.381709 0.853604 N\n0.991084 0.118291 0.353604 N\n0.491084 0.618291 0.146396 N\n0.008916 0.881709 0.646396 N\n0.454425 0.217821 0.869735 N\n0.045575 0.282179 0.369735 N\n0.545575 0.782179 0.130265 N\n0.954425 0.717821 0.630265 N\n0.288788 0.009598 0.959453 N\n0.211212 0.490402 0.459453 N\n0.711212 0.990402 0.040547 N\n0.788788 0.509598 0.540547 N\n0.322340 0.279620 0.013435 N\n0.177660 0.220380 0.513435 N\n0.677660 0.720380 0.986565 N\n0.822340 0.779620 0.486565 N\n0.201857 0.250031 0.086958 N\n0.298143 0.249969 0.586958 N\n0.798143 0.749969 0.913042 N\n0.701857 0.750031 0.413042 N\n0.518951 0.171340 0.297068 Cl\n0.981049 0.328660 0.797068 Cl\n0.481049 0.828660 0.702932 Cl\n0.018951 0.671340 0.202932 Cl\n0.179482 0.369220 0.134161 O\n0.320518 0.130780 0.634161 O\n0.820518 0.630780 0.865839 O\n0.679482 0.869220 0.365839 O\n0.118439 0.113975 0.105955 O\n0.381561 0.386025 0.605955 O\n0.881561 0.886025 0.894045 O\n0.618439 0.613975 0.394045 O\n0.699112 0.374504 0.047910 O\n0.800888 0.125496 0.547910 O\n0.300888 0.625496 0.952090 O\n0.199112 0.874504 0.452090 O\n0.389861 0.026751 0.279384 O\n0.110139 0.473249 0.779384 O\n0.610139 0.973249 0.720616 O\n0.889861 0.526751 0.220616 O\n0.460485 0.306802 0.259416 O\n0.039515 0.193198 0.759416 O\n0.539515 0.693198 0.740584 O\n0.960485 0.806802 0.240584 O\n0.556824 0.190031 0.407531 O\n0.943176 0.309969 0.907531 O\n0.443176 0.809969 0.592469 O\n0.056824 0.690031 0.092469 O\n0.670126 0.156669 0.240843 O\n0.829874 0.343331 0.740843 O\n0.329874 0.843331 0.759157 O\n0.170126 0.656669 0.259157 O\n",
"nsites": 86,
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"elements": [
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"H",
"C",
"N",
"Cl",
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],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.9840323738979766,
"density_atomic": 0.09540638420589319,
"volume": 901.4071827143811,
"volume_molar": 6.312094112070979,
"formula_full": "Zn2 H28 C4 N20 Cl4 O28",
"formula_reduced": "ZnH14C2N10(ClO7)2",
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"energy": -494.14851321,
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"updated_at": "2021-11-28T01:37:48.481000Z",
"spacegroup": 14
},
{
"id": "mp-1216118",
"created_at": "2022-09-04T14:46:38.019906Z",
"structure_string": "Y6 Zn1 Ge2 S14\n1.0\n4.965723 -8.600885 0.000000\n4.965723 8.600885 0.000000\n0.000000 0.000000 5.711798\nY Zn Ge S\n6 1 2 14\ndirect\n0.311821 0.103841 0.748819 Y\n0.792020 0.688179 0.748819 Y\n0.896159 0.207980 0.748819 Y\n0.021859 0.563139 0.251214 Y\n0.541279 0.978141 0.251214 Y\n0.436861 0.458721 0.251214 Y\n0.666667 0.333333 0.511039 Zn\n0.000000 0.000000 0.171174 Ge\n0.333333 0.666667 0.668588 Ge\n0.150715 0.233565 0.007274 S\n0.082850 0.849285 0.007274 S\n0.766435 0.917150 0.007274 S\n0.182960 0.433284 0.504749 S\n0.250325 0.817040 0.504749 S\n0.566716 0.749675 0.504749 S\n0.000000 0.000000 0.554225 S\n0.333333 0.666667 0.052113 S\n0.417163 0.174592 0.281859 S\n0.757429 0.582837 0.281859 S\n0.825408 0.242571 0.281859 S\n0.916757 0.495051 0.761054 S\n0.578294 0.083243 0.761054 S\n0.504949 0.421706 0.761054 S\n",
"nsites": 23,
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"elements": [
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"Ge",
"S"
],
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"density": 4.060443652512553,
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"volume": 487.8973581150677,
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"formula_full": "Y6 Zn1 Ge2 S14",
"formula_reduced": "Y6Zn(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -148.44152279,
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"updated_at": "2021-11-28T01:37:48.491000Z",
"spacegroup": 143
},
{
"id": "mp-3855",
"created_at": "2022-09-04T14:46:58.148880Z",
"structure_string": "Na8 Be4 F16\n1.0\n8.106797 0.000000 0.000000\n0.000000 5.629743 0.000000\n0.000000 4.257219 7.904307\nNa Be F\n8 4 16\ndirect\n0.342984 0.411263 0.374711 Na\n0.842984 0.588737 0.125289 Na\n0.657016 0.588737 0.625289 Na\n0.157016 0.411263 0.874711 Na\n0.486500 0.144372 0.136733 Na\n0.986500 0.855628 0.363267 Na\n0.513500 0.855628 0.863267 Na\n0.013500 0.144372 0.636733 Na\n0.302925 0.753959 0.538144 Be\n0.697075 0.246041 0.461856 Be\n0.197075 0.753959 0.038144 Be\n0.802925 0.246041 0.961856 Be\n0.818454 0.484144 0.431921 F\n0.318454 0.515856 0.068079 F\n0.181546 0.515856 0.568079 F\n0.681546 0.484144 0.931921 F\n0.929928 0.212284 0.101496 F\n0.570072 0.212284 0.601496 F\n0.429928 0.787716 0.398504 F\n0.070072 0.787716 0.898504 F\n0.893039 0.323318 0.793114 F\n0.393039 0.676682 0.706886 F\n0.106961 0.676682 0.206886 F\n0.606961 0.323318 0.293114 F\n0.695078 0.984234 0.020344 F\n0.195078 0.015766 0.479656 F\n0.304922 0.015766 0.979656 F\n0.804922 0.984234 0.520344 F\n",
"nsites": 28,
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"elements": [
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"F"
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"formula_full": "Na8 Be4 F16",
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},
{
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"chemical_system": "Ag-Ca",
"density": 6.457802266874517,
"density_atomic": 0.043510640061373736,
"volume": 505.6234513895452,
"volume_molar": 13.84061634465845,
"formula_full": "Ca6 Ag16",
"formula_reduced": "Ca3Ag8",
"formula_anonymous": "A3B8",
"energy": -62.49992709000001,
"energy_per_atom": -2.840905776818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.49992709000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.501000Z",
"spacegroup": 229
}
]
}