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{
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{
"id": "mp-1196657",
"created_at": "2022-09-04T14:44:20.976800Z",
"structure_string": "Yb4 V16 O32\n1.0\n9.220074 0.000000 0.000000\n0.000000 5.905418 0.000000\n0.000000 3.045673 10.799184\nYb V O\n4 16 32\ndirect\n0.257600 0.946377 0.843970 Yb\n0.742400 0.053623 0.156030 Yb\n0.757600 0.053623 0.656030 Yb\n0.242400 0.946377 0.343970 Yb\n0.433851 0.075619 0.606182 V\n0.566149 0.924381 0.393818 V\n0.933851 0.924381 0.893818 V\n0.066149 0.075619 0.106182 V\n0.438351 0.563595 0.619765 V\n0.561649 0.436405 0.380235 V\n0.938351 0.436405 0.880235 V\n0.061649 0.563595 0.119765 V\n0.413921 0.323545 0.100711 V\n0.586079 0.676455 0.899289 V\n0.913921 0.676455 0.399289 V\n0.086079 0.323545 0.600711 V\n0.420089 0.817050 0.104885 V\n0.579911 0.182950 0.895115 V\n0.920089 0.182950 0.395115 V\n0.079911 0.817050 0.604885 V\n0.207937 0.813381 0.151281 O\n0.792063 0.186619 0.848719 O\n0.707937 0.186619 0.348719 O\n0.292063 0.813381 0.651281 O\n0.203263 0.280041 0.151984 O\n0.796737 0.719959 0.848016 O\n0.703263 0.719959 0.348016 O\n0.296737 0.280041 0.651984 O\n0.113812 0.646819 0.479016 O\n0.886188 0.353181 0.520984 O\n0.613812 0.353181 0.020984 O\n0.386188 0.646819 0.979016 O\n0.115785 0.115809 0.480337 O\n0.884215 0.884191 0.519663 O\n0.615785 0.884191 0.019663 O\n0.384215 0.115809 0.980337 O\n0.023009 0.010958 0.721493 O\n0.976991 0.989042 0.278507 O\n0.523009 0.989042 0.778507 O\n0.476991 0.010958 0.221493 O\n0.025543 0.532894 0.711848 O\n0.974457 0.467106 0.288152 O\n0.525543 0.467106 0.788152 O\n0.474457 0.532894 0.211848 O\n0.423705 0.673220 0.433518 O\n0.576295 0.326780 0.566482 O\n0.923705 0.326780 0.066482 O\n0.076295 0.673220 0.933518 O\n0.420745 0.148095 0.424695 O\n0.579255 0.851905 0.575305 O\n0.920745 0.851905 0.075305 O\n0.079255 0.148095 0.924695 O\n",
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"elements": [
"Yb",
"V",
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],
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"volume": 587.9981924910416,
"volume_molar": 6.809630541935822,
"formula_full": "Yb4 V16 O32",
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"updated_at": "2021-11-28T01:36:34.469000Z",
"spacegroup": 14
},
{
"id": "mp-1047828",
"created_at": "2022-09-04T14:43:17.758186Z",
"structure_string": "Mg2 Mn8 O18\n1.0\n8.490018 0.000000 0.000000\n0.000000 8.490018 0.000000\n0.000000 0.000000 4.787582\nMg Mn O\n2 8 18\ndirect\n0.000000 0.500000 0.905794 Mg\n0.500000 0.000000 0.094206 Mg\n0.910187 0.782140 0.387749 Mn\n0.782140 0.089813 0.612251 Mn\n0.282140 0.589813 0.387749 Mn\n0.410187 0.282140 0.612251 Mn\n0.089813 0.217860 0.387749 Mn\n0.717860 0.410187 0.387749 Mn\n0.589813 0.717860 0.612251 Mn\n0.217860 0.910187 0.612251 Mn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.278385 0.935298 0.955441 O\n0.564702 0.778385 0.955441 O\n0.435298 0.221615 0.955441 O\n0.721615 0.064702 0.955441 O\n0.221615 0.564702 0.044559 O\n0.935298 0.721615 0.044559 O\n0.064702 0.278385 0.044559 O\n0.778385 0.435298 0.044559 O\n0.893457 0.292613 0.536218 O\n0.207387 0.393457 0.536218 O\n0.792613 0.606543 0.536218 O\n0.106543 0.707387 0.536218 O\n0.393457 0.792613 0.463782 O\n0.292613 0.106543 0.463782 O\n0.707387 0.893457 0.463782 O\n0.606543 0.207387 0.463782 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"O"
],
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"density": 3.7345246082628387,
"density_atomic": 0.08113805332520456,
"volume": 345.0908525963136,
"volume_molar": 7.422091747583614,
"formula_full": "Mg2 Mn8 O18",
"formula_reduced": "MgMn4O9",
"formula_anonymous": "AB4C9",
"energy": -211.32882952,
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"updated_at": "2021-11-28T01:36:04.124000Z",
"spacegroup": 85
},
{
"id": "mp-757760",
"created_at": "2022-09-04T14:44:50.382812Z",
"structure_string": "Li4 Mn4 Co2 P6 O24\n1.0\n4.471866 7.315299 0.000000\n-4.471866 7.315299 0.000000\n0.000000 4.156122 7.147628\nLi Mn Co P O\n4 4 2 6 24\ndirect\n0.362142 0.637858 0.500000 Li\n0.654979 0.345021 0.000000 Li\n0.251455 0.151442 0.601679 Li\n0.848558 0.748545 0.398321 Li\n0.144611 0.646765 0.895453 Mn\n0.654302 0.153104 0.405885 Mn\n0.353235 0.855389 0.104547 Mn\n0.846896 0.345698 0.594115 Mn\n0.501968 0.005526 0.242791 Co\n0.994474 0.498032 0.757209 Co\n0.746497 0.561939 0.180873 P\n0.438061 0.253503 0.819127 P\n0.063124 0.936876 0.500000 P\n0.957626 0.042374 0.000000 P\n0.547279 0.749512 0.693500 P\n0.250488 0.452721 0.306500 P\n0.595292 0.314421 0.783955 O\n0.037022 0.092036 0.563228 O\n0.812728 0.537626 0.338860 O\n0.581024 0.750130 0.180832 O\n0.685579 0.404708 0.216045 O\n0.891871 0.582923 0.986481 O\n0.417077 0.108129 0.013519 O\n0.249870 0.418976 0.819168 O\n0.113171 0.000660 0.073119 O\n0.089094 0.741873 0.650847 O\n0.763543 0.062873 0.148515 O\n0.489350 0.820333 0.858836 O\n0.462374 0.187272 0.661140 O\n0.258127 0.910906 0.349153 O\n0.937127 0.236457 0.851485 O\n0.907964 0.962978 0.436772 O\n0.743786 0.600897 0.684179 O\n0.571986 0.901991 0.498193 O\n0.098009 0.428014 0.501807 O\n0.319319 0.595120 0.291964 O\n0.399103 0.256214 0.315821 O\n0.179667 0.510650 0.141164 O\n0.999340 0.886829 0.926881 O\n0.404880 0.680681 0.708036 O\n",
"nsites": 40,
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"elements": [
"Li",
"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.320823423376348,
"density_atomic": 0.08553565609745095,
"volume": 467.6412367075073,
"volume_molar": 7.040503381582719,
"formula_full": "Li4 Mn4 Co2 P6 O24",
"formula_reduced": "Li2Mn2Co(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -306.62611898,
"energy_per_atom": -7.6656529745,
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"updated_at": "2021-11-28T01:36:42.260000Z",
"spacegroup": 5
},
{
"id": "mp-1041879",
"created_at": "2022-09-04T14:39:42.862436Z",
"structure_string": "Ca8 V8 Si16 O48\n1.0\n5.414915 0.000000 0.000000\n0.000000 9.604810 0.000000\n0.000000 0.000000 19.392687\nCa V Si O\n8 8 16 48\ndirect\n0.624403 0.146247 0.377713 Ca\n0.375597 0.853753 0.622287 Ca\n0.624403 0.646247 0.122287 Ca\n0.124403 0.853753 0.122287 Ca\n0.875597 0.146247 0.877713 Ca\n0.375597 0.353753 0.877713 Ca\n0.124403 0.353753 0.377713 Ca\n0.875597 0.646247 0.622287 Ca\n0.364953 0.980602 0.873843 V\n0.635047 0.019398 0.126157 V\n0.864953 0.019398 0.626157 V\n0.135047 0.980602 0.373843 V\n0.364953 0.480602 0.626157 V\n0.635047 0.519398 0.373843 V\n0.864953 0.519398 0.873843 V\n0.135047 0.480602 0.126157 V\n0.551405 0.663387 0.770917 Si\n0.729041 0.834068 0.475978 Si\n0.770959 0.834068 0.975978 Si\n0.948595 0.163387 0.229083 Si\n0.051405 0.336613 0.729083 Si\n0.448595 0.836613 0.270917 Si\n0.229041 0.665932 0.475978 Si\n0.729041 0.334068 0.024022 Si\n0.770959 0.334068 0.524022 Si\n0.948595 0.663387 0.270917 Si\n0.448595 0.336613 0.229083 Si\n0.551405 0.163387 0.729083 Si\n0.270959 0.165932 0.524022 Si\n0.051405 0.836613 0.770917 Si\n0.270959 0.665932 0.975978 Si\n0.229041 0.165932 0.024022 Si\n0.951602 0.517471 0.311180 O\n0.309034 0.030998 0.066804 O\n0.048398 0.482529 0.688820 O\n0.737342 0.349645 0.940069 O\n0.237342 0.150355 0.940069 O\n0.933837 0.207832 0.045683 O\n0.974294 0.652171 0.187559 O\n0.025706 0.847829 0.687559 O\n0.737342 0.849645 0.559931 O\n0.974294 0.152171 0.312441 O\n0.451602 0.482529 0.188820 O\n0.762658 0.349645 0.440069 O\n0.690966 0.969002 0.933196 O\n0.474294 0.847829 0.187559 O\n0.548398 0.017471 0.688820 O\n0.309034 0.530998 0.433196 O\n0.451602 0.982529 0.311180 O\n0.169797 0.774153 0.297218 O\n0.330203 0.774153 0.797218 O\n0.566163 0.707832 0.954317 O\n0.762658 0.849645 0.059931 O\n0.525706 0.652171 0.687559 O\n0.809034 0.469002 0.066804 O\n0.169797 0.274153 0.202782 O\n0.262658 0.150355 0.440069 O\n0.525706 0.152171 0.812441 O\n0.690966 0.469002 0.566804 O\n0.237342 0.650355 0.559931 O\n0.190966 0.530998 0.933196 O\n0.669797 0.725847 0.297218 O\n0.048398 0.982529 0.811180 O\n0.830203 0.725847 0.797218 O\n0.830203 0.225847 0.702782 O\n0.809034 0.969002 0.433196 O\n0.262658 0.650355 0.059931 O\n0.190966 0.030998 0.566804 O\n0.330203 0.274153 0.702782 O\n0.066163 0.792168 0.954317 O\n0.433837 0.792168 0.454317 O\n0.669797 0.225847 0.202782 O\n0.433837 0.292168 0.045683 O\n0.566163 0.207832 0.545683 O\n0.066163 0.292168 0.545683 O\n0.474294 0.347829 0.312441 O\n0.548398 0.517471 0.811180 O\n0.933837 0.707832 0.454317 O\n0.025706 0.347829 0.812441 O\n0.951602 0.017471 0.188820 O\n",
"nsites": 80,
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"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 3.2030288560773132,
"density_atomic": 0.07931796752335452,
"volume": 1008.5987134812129,
"volume_molar": 7.592404278673467,
"formula_full": "Ca8 V8 Si16 O48",
"formula_reduced": "CaV(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -657.79118191,
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"updated_at": "2021-11-28T01:34:33.337000Z",
"spacegroup": 61
},
{
"id": "mp-1197774",
"created_at": "2022-09-04T14:40:52.984812Z",
"structure_string": "Rb4 Fe4 Cu4 P8 O32\n1.0\n10.050735 0.000000 0.000000\n0.000000 8.268165 0.000000\n0.000000 4.205404 8.333125\nRb Fe Cu P O\n4 4 4 8 32\ndirect\n0.133653 0.841562 0.575874 Rb\n0.366347 0.841562 0.075874 Rb\n0.866347 0.158438 0.424126 Rb\n0.633653 0.158438 0.924126 Rb\n0.623797 0.772973 0.745401 Fe\n0.876203 0.772973 0.245401 Fe\n0.376203 0.227027 0.254599 Fe\n0.123797 0.227027 0.754599 Fe\n0.381552 0.574486 0.558593 Cu\n0.118448 0.574486 0.058593 Cu\n0.618448 0.425514 0.441407 Cu\n0.881552 0.425514 0.941407 Cu\n0.588698 0.877745 0.359333 P\n0.911302 0.877745 0.859333 P\n0.411302 0.122255 0.640667 P\n0.088698 0.122255 0.140667 P\n0.340724 0.505792 0.861839 P\n0.159276 0.505792 0.361839 P\n0.659276 0.494208 0.138161 P\n0.840724 0.494208 0.638161 P\n0.522451 0.689527 0.404212 O\n0.977549 0.689527 0.904212 O\n0.477549 0.310473 0.595788 O\n0.022451 0.310473 0.095788 O\n0.490893 0.030421 0.255387 O\n0.009107 0.030421 0.755387 O\n0.509107 0.969579 0.744613 O\n0.990893 0.969579 0.244613 O\n0.790151 0.896827 0.751253 O\n0.709849 0.896827 0.251253 O\n0.209849 0.103173 0.248747 O\n0.290151 0.103173 0.748747 O\n0.631676 0.892636 0.511239 O\n0.868324 0.892636 0.011239 O\n0.368324 0.107364 0.488761 O\n0.131676 0.107364 0.988761 O\n0.239077 0.640961 0.398605 O\n0.260923 0.640961 0.898605 O\n0.760923 0.359039 0.601395 O\n0.739077 0.359039 0.101395 O\n0.388928 0.341947 0.013443 O\n0.111072 0.341947 0.513443 O\n0.611072 0.658053 0.986557 O\n0.888928 0.658053 0.486557 O\n0.257713 0.449660 0.746699 O\n0.242287 0.449660 0.246699 O\n0.742287 0.550340 0.253301 O\n0.757713 0.550340 0.753301 O\n0.461524 0.606299 0.746746 O\n0.038476 0.606299 0.246746 O\n0.538476 0.393701 0.253254 O\n0.961524 0.393701 0.753254 O\n",
"nsites": 52,
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"volume": 692.4921485240935,
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"formula_full": "Rb4 Fe4 Cu4 P8 O32",
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"updated_at": "2021-11-28T01:35:22.689000Z",
"spacegroup": 14
},
{
"id": "mp-1519948",
"created_at": "2022-09-04T14:41:18.127474Z",
"structure_string": "K4 Pr4 Eu4 Sb4 O24\n1.0\n8.690537 0.000000 0.000000\n0.000000 8.457615 0.000000\n0.000000 0.000000 8.454115\nK Pr Eu Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 -0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.500000 0.500000 0.000000 Eu\n0.000000 -0.000000 0.500000 Eu\n0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.016564 0.192056 0.291649 O\n-0.016564 0.807944 0.291649 O\n-0.016564 0.192056 0.708351 O\n0.016564 0.807944 0.708351 O\n0.277820 0.021309 0.205185 O\n0.277820 0.978691 0.794815 O\n0.722180 0.978691 0.205185 O\n0.722180 0.021309 0.794815 O\n0.206891 0.283831 0.020588 O\n0.793109 0.283831 0.979412 O\n0.206891 0.716169 0.979412 O\n0.793109 0.716169 0.020588 O\n0.483436 0.307944 0.208351 O\n0.516564 0.692056 0.208351 O\n0.516564 0.307944 0.791649 O\n0.483436 0.692056 0.791649 O\n0.222180 0.478691 0.294815 O\n0.222180 0.521309 0.705185 O\n0.777820 0.521309 0.294815 O\n0.777820 0.478691 0.705185 O\n0.293109 0.216169 0.479412 O\n0.706891 0.216169 0.520588 O\n0.293109 0.783831 0.520588 O\n0.706891 0.783831 0.479412 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "K4 Pr4 Eu4 Sb4 O24",
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},
{
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],
"chemical_system": "Ca-Mo-O",
"density": 4.220878842026421,
"density_atomic": 0.06356215790950083,
"volume": 692.2357806455652,
"volume_molar": 9.47441206853654,
"formula_full": "Ca4 Mo12 O28",
"formula_reduced": "CaMo3O7",
"formula_anonymous": "AB3C7",
"energy": -364.2810263500001,
"energy_per_atom": -8.279114235227276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.62102635,
"band_gap": 0.9342,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0002276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.259000Z",
"spacegroup": 62
}
]
}