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{
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{
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{
"id": "mp-675023",
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"structure_string": "Co8 Bi5 O20\n1.0\n7.935421 0.000000 0.000000\n-2.363219 7.623417 0.000000\n-2.763919 -3.639895 6.919500\nCo Bi O\n8 5 20\ndirect\n0.422828 0.757512 0.593861 Co\n0.109394 0.774806 0.271260 Co\n0.784238 0.280937 0.111889 Co\n0.295732 0.099863 0.775399 Co\n0.004190 0.020272 0.020887 Co\n0.718336 0.889433 0.215400 Co\n0.228125 0.732459 0.893686 Co\n0.887692 0.219223 0.727828 Co\n0.653115 0.526418 0.855955 Bi\n0.100049 0.292946 0.464834 Bi\n0.847545 0.680747 0.529593 Bi\n0.321484 0.461668 0.115256 Bi\n0.487004 0.132739 0.334712 Bi\n0.323469 0.691161 0.334731 O\n0.565534 0.260417 0.919857 O\n0.931293 0.244972 0.972432 O\n0.057306 0.775905 0.018382 O\n0.331708 0.281376 0.673504 O\n0.266497 0.890443 0.569342 O\n0.914714 0.550827 0.213242 O\n0.343280 0.658223 0.735476 O\n0.000758 0.965982 0.301906 O\n0.032167 0.059353 0.752225 O\n0.116678 0.466641 0.824241 O\n0.678652 0.347587 0.295973 O\n0.764667 0.036546 0.085699 O\n0.663024 0.688588 0.285173 O\n0.796298 0.108764 0.462496 O\n0.263644 0.270553 0.270564 O\n0.710014 0.343017 0.657615 O\n0.442294 0.805249 0.120982 O\n0.293798 0.985037 0.939704 O\n0.644474 0.700336 0.655896 O\n",
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{
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"created_at": "2022-09-04T14:43:23.287425Z",
"structure_string": "In2 H6 F6\n1.0\n4.620451 0.000000 0.000000\n0.000000 7.488681 0.000000\n0.000000 5.390329 8.333400\nIn H F\n2 6 6\ndirect\n0.567497 0.500000 0.250000 In\n0.432503 0.500000 0.750000 In\n0.919955 0.000000 0.250000 H\n0.080045 0.000000 0.750000 H\n0.495774 0.856058 0.893644 H\n0.504226 0.143942 0.106356 H\n0.495774 0.143942 0.606356 H\n0.504226 0.856058 0.393644 H\n0.395993 0.783725 0.356846 F\n0.604007 0.216275 0.643154 F\n0.395993 0.216275 0.143154 F\n0.604007 0.783725 0.856846 F\n0.076782 0.500000 0.250000 F\n0.923218 0.500000 0.750000 F\n",
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{
"id": "mp-761087",
"created_at": "2022-09-04T14:43:23.297207Z",
"structure_string": "Na4 Ti4 O8\n1.0\n0.000000 4.408670 4.408670\n4.408670 0.000000 4.408670\n4.408670 4.408670 0.000000\nNa Ti O\n4 4 8\ndirect\n0.625000 0.625000 0.125000 Na\n0.625000 0.625000 0.625000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.916299 0.361234 0.361234 O\n0.888766 0.888766 0.333701 O\n0.361234 0.916299 0.361234 O\n0.361234 0.361234 0.361234 O\n0.888766 0.888766 0.888766 O\n0.888766 0.333701 0.888766 O\n0.361234 0.361234 0.916299 O\n0.333701 0.888766 0.888766 O\n",
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"formula_full": "Na4 Ti4 O8",
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{
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"structure_string": "K1 Mg3\n1.0\n0.000000 3.907692 3.907692\n3.907692 0.000000 3.907692\n3.907692 3.907692 0.000000\nK Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Ca2 Mn2 W2 O12\n1.0\n5.323358 0.000007 -0.010591\n0.000007 5.390403 0.000215\n0.009593 0.000300 7.576428\nCa Mn W O\n2 2 2 12\ndirect\n0.509723 0.542507 0.248800 Ca\n0.009737 0.957423 0.748827 Ca\n0.002765 0.499028 0.500051 Mn\n0.503351 0.000906 0.000022 Mn\n0.502083 0.008924 0.499396 W\n0.002399 0.490932 0.999345 W\n0.711877 0.293356 0.462127 O\n0.212045 0.206724 0.962117 O\n0.781678 0.781038 0.031715 O\n0.281460 0.719008 0.531746 O\n0.208307 0.213326 0.536422 O\n0.708424 0.286720 0.036379 O\n0.285523 0.717098 0.969232 O\n0.785374 0.782887 0.469248 O\n0.072753 0.488744 0.251130 O\n0.572929 0.011322 0.751031 O\n0.439014 0.989325 0.247863 O\n0.938820 0.510731 0.747940 O\n",
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{
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"structure_string": "Na1 Fe2 Mo2 H3 O10\n1.0\n4.321013 3.303132 -2.137497\n4.322014 -3.304207 -2.137540\n0.054601 0.000405 -7.733349\nNa Fe Mo H O\n1 2 2 3 10\ndirect\n0.500267 0.500307 0.500417 Na\n0.991004 0.501255 0.997175 Fe\n0.501213 0.991042 0.997169 Fe\n0.081953 0.081858 0.711043 Mo\n0.916660 0.916806 0.288513 Mo\n0.676188 0.676003 0.783631 H\n0.313554 0.313630 0.225406 H\n0.475900 0.475810 0.016425 H\n0.171448 0.171270 0.877386 O\n0.831366 0.831533 0.118006 O\n0.643043 0.642660 0.924481 O\n0.350470 0.350773 0.082471 O\n0.236984 0.237091 0.475055 O\n0.759204 0.759238 0.521735 O\n0.256577 0.813346 0.259330 O\n0.813103 0.256558 0.259515 O\n0.741880 0.185869 0.742216 O\n0.186187 0.741953 0.742027 O\n",
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"formula_full": "Na1 Fe2 Mo2 H3 O10",
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{
"id": "mp-1183148",
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"structure_string": "Al1 Ga1 Co2\n1.0\n0.000000 2.869380 2.869380\n2.869380 0.000000 2.869380\n2.869380 2.869380 0.000000\nAl Ga Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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"formula_full": "Al1 Ga1 Co2",
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{
"id": "mp-1174464",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.993060 0.000000 0.000000\n1.237625 5.838777 0.000000\n0.539729 0.098875 8.696851\nLi Mn Co O\n8 2 4 14\ndirect\n0.283299 0.929139 0.428072 Li\n0.855430 0.788396 0.279717 Li\n0.716701 0.070861 0.571928 Li\n0.144570 0.211604 0.720283 Li\n0.424659 0.643610 0.141293 Li\n0.000000 0.500000 0.000000 Li\n0.575341 0.356390 0.858707 Li\n0.000000 0.000000 0.000000 Li\n0.711600 0.574374 0.574878 Mn\n0.288400 0.425626 0.425122 Mn\n0.859858 0.281227 0.282459 Co\n0.431269 0.127942 0.137808 Co\n0.568731 0.872058 0.862192 Co\n0.140142 0.718773 0.717541 Co\n0.566651 0.600972 0.369187 O\n0.130082 0.458523 0.221797 O\n0.995318 0.745360 0.514971 O\n0.414569 0.888372 0.658248 O\n0.693604 0.309182 0.090162 O\n0.306736 0.167836 0.939433 O\n0.832253 0.017455 0.791140 O\n0.004682 0.254640 0.485029 O\n0.585431 0.111628 0.341752 O\n0.433349 0.399028 0.630813 O\n0.869918 0.541477 0.778203 O\n0.167747 0.982545 0.208860 O\n0.693264 0.832164 0.060567 O\n0.306396 0.690818 0.909838 O\n",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:13.837000Z",
"spacegroup": 2
},
{
"id": "mp-1045983",
"created_at": "2022-09-04T14:43:23.272068Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n2.949815 -0.559149 0.388463\n0.025179 8.328068 0.418162\n-0.978719 0.033530 8.326463\nCa Ti O\n4 4 8\ndirect\n0.275292 0.032035 0.337893 Ca\n0.720791 0.947902 0.690313 Ca\n0.139052 0.728922 0.083725 Ca\n0.856964 0.251006 0.944482 Ca\n0.406631 0.325969 0.607152 Ti\n0.965937 0.387735 0.291630 Ti\n0.030036 0.592189 0.736557 Ti\n0.589361 0.653925 0.421022 Ti\n0.142673 0.779537 0.554012 O\n0.449213 0.436183 0.818014 O\n0.546765 0.543729 0.210200 O\n0.853340 0.200345 0.474179 O\n0.303278 0.125112 0.774857 O\n0.359248 0.248273 0.167094 O\n0.692773 0.854787 0.253361 O\n0.636923 0.731689 0.861129 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.8298247666044083,
"density_atomic": 0.0769151680656982,
"volume": 208.0213877493366,
"volume_molar": 7.8295879882315305,
"formula_full": "Ca4 Ti4 O8",
"formula_reduced": "CaTiO2",
"formula_anonymous": "ABC2",
"energy": -126.4003122,
"energy_per_atom": -7.9000195125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.9043122,
"band_gap": 0.0182000000000002,
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"total_magnetization": 0.0012869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.087000Z",
"spacegroup": 2
},
{
"id": "mp-30840",
"created_at": "2022-09-04T14:43:23.276860Z",
"structure_string": "Ti4 Pd6\n1.0\n2.373315 -7.176746 0.000000\n2.373315 7.176746 0.000000\n0.000000 0.000000 4.629880\nTi Pd\n4 6\ndirect\n0.119226 0.334887 0.250000 Ti\n0.880774 0.665113 0.750000 Ti\n0.334887 0.119226 0.250000 Ti\n0.665113 0.880774 0.750000 Ti\n0.480922 0.091298 0.750000 Pd\n0.519078 0.908702 0.250000 Pd\n0.908702 0.519078 0.250000 Pd\n0.091298 0.480922 0.750000 Pd\n0.702939 0.702939 0.250000 Pd\n0.297061 0.297061 0.750000 Pd\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 8.738526755633076,
"density_atomic": 0.06340409521057468,
"volume": 157.71851907654346,
"volume_molar": 9.498031223376898,
"formula_full": "Ti4 Pd6",
"formula_reduced": "Ti2Pd3",
"formula_anonymous": "A2B3",
"energy": -68.70789104,
"energy_per_atom": -6.870789104000001,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:16.927000Z",
"spacegroup": 63
}
]
}