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{
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{
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{
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{
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{
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"structure_string": "Mo3 W1 Se8\n1.0\n1.661835 -2.878382 0.000000\n1.661835 2.878382 0.000000\n0.000000 0.000000 37.824914\nMo W Se\n3 1 8\ndirect\n0.333333 0.666667 0.093920 Mo\n0.333333 0.666667 0.469658 Mo\n0.666667 0.333333 0.281800 Mo\n0.666667 0.333333 0.657538 W\n0.333333 0.666667 0.326115 Se\n0.333333 0.666667 0.702067 Se\n0.666667 0.333333 0.049627 Se\n0.666667 0.333333 0.425359 Se\n0.666667 0.333333 0.138228 Se\n0.666667 0.333333 0.513945 Se\n0.333333 0.666667 0.237486 Se\n0.333333 0.666667 0.613005 Se\n",
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{
"id": "mp-1190906",
"created_at": "2022-09-04T14:48:24.796209Z",
"structure_string": "Zn2 N4 O16\n1.0\n6.255310 0.000000 0.000000\n0.000000 5.412057 0.000000\n0.000000 0.050911 8.503411\nZn N O\n2 4 16\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.840142 0.752733 0.807767 N\n0.340142 0.247267 0.692233 N\n0.159858 0.247267 0.192233 N\n0.659858 0.752733 0.307767 N\n0.855028 0.976062 0.751629 O\n0.355028 0.023938 0.748371 O\n0.144972 0.023938 0.248371 O\n0.644972 0.976062 0.251629 O\n0.931015 0.582400 0.740229 O\n0.431015 0.417600 0.759771 O\n0.068985 0.417600 0.259771 O\n0.568985 0.582400 0.240229 O\n0.730521 0.717893 0.931812 O\n0.230521 0.282107 0.568188 O\n0.269479 0.282107 0.068188 O\n0.769479 0.717893 0.431812 O\n0.248239 0.789906 0.038476 O\n0.748239 0.210094 0.461524 O\n0.751761 0.210094 0.961524 O\n0.251761 0.789906 0.538476 O\n",
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{
"id": "mp-1042781",
"created_at": "2022-09-04T14:48:25.420369Z",
"structure_string": "Ca3 Fe4 Sb6 O24\n1.0\n6.925325 0.000000 0.000000\n-3.274839 8.095111 0.000000\n-0.981231 -3.692862 9.471137\nCa Fe Sb O\n3 4 6 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.438940 0.465225 0.812216 Ca\n0.561060 0.534775 0.187784 Ca\n0.230220 0.637728 0.597854 Fe\n0.769780 0.362272 0.402146 Fe\n0.962400 0.813866 0.007185 Fe\n0.037600 0.186134 0.992815 Fe\n0.886705 0.389121 0.758289 Sb\n0.113295 0.610879 0.241711 Sb\n0.798708 0.777071 0.660224 Sb\n0.447228 0.077933 0.885498 Sb\n0.201292 0.222929 0.339776 Sb\n0.552772 0.922067 0.114502 Sb\n0.773848 0.927327 0.569406 O\n0.226152 0.072673 0.430594 O\n0.597575 0.246239 0.794048 O\n0.402425 0.753761 0.205952 O\n0.729287 0.287313 0.565881 O\n0.270713 0.712687 0.434119 O\n0.917742 0.621648 0.561148 O\n0.082258 0.378352 0.438852 O\n0.358971 0.255996 0.985039 O\n0.641029 0.744004 0.014961 O\n0.831024 0.467909 0.259011 O\n0.168976 0.532091 0.740989 O\n0.512579 0.625218 0.658112 O\n0.039360 0.070065 0.143078 O\n0.960640 0.929935 0.856922 O\n0.674040 0.102556 0.296686 O\n0.325960 0.897444 0.703314 O\n0.967255 0.710889 0.147374 O\n0.032745 0.289111 0.852626 O\n0.825260 0.590303 0.843470 O\n0.174740 0.409697 0.156530 O\n0.699901 0.088296 0.001833 O\n0.300099 0.911704 0.998167 O\n0.487421 0.374782 0.341888 O\n",
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{
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"structure_string": "Cu6 O8\n1.0\n-3.049361 3.522466 3.703163\n3.049361 -3.522466 3.703163\n3.049361 3.522466 -3.703163\nCu O\n6 8\ndirect\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.812888 0.750000 0.562888 O\n0.653475 0.244507 0.408968 O\n0.812888 0.250000 0.062888 O\n0.835539 0.744507 0.091032 O\n0.164461 0.255493 0.908968 O\n0.187112 0.750000 0.937112 O\n0.346525 0.755493 0.591032 O\n0.187112 0.250000 0.437112 O\n",
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{
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"structure_string": "Sc2 Cu1 Ni1\n1.0\n0.000000 3.202860 3.202860\n3.202860 0.000000 3.202860\n3.202860 3.202860 0.000000\nSc Cu Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Cu6 Mo12 O42\n1.0\n9.249166 0.000000 0.000000\n0.000000 11.628689 -0.472604\n0.000000 -0.123643 10.628683\nCu Mo O\n6 12 42\ndirect\n0.932812 0.805668 0.411720 Cu\n0.067188 0.194332 0.588280 Cu\n0.431514 0.500000 0.250000 Cu\n0.932812 0.194332 0.088280 Cu\n0.568486 0.500000 0.750000 Cu\n0.067188 0.805668 0.911720 Cu\n0.207033 0.159218 0.291692 Mo\n0.752212 0.167832 0.380084 Mo\n0.247788 0.167832 0.880084 Mo\n0.792967 0.159218 0.791692 Mo\n0.294104 0.469120 0.960138 Mo\n0.752212 0.832168 0.119916 Mo\n0.705896 0.469120 0.460138 Mo\n0.247788 0.832168 0.619916 Mo\n0.294104 0.530880 0.539862 Mo\n0.705896 0.530880 0.039862 Mo\n0.792967 0.840782 0.708308 Mo\n0.207033 0.840782 0.208308 Mo\n0.790044 0.194230 0.958507 O\n0.789757 0.834131 0.285616 O\n0.830019 0.000000 0.750000 O\n0.872575 0.503277 0.102225 O\n0.359298 0.945189 0.590167 O\n0.928543 0.241291 0.714656 O\n0.336854 0.309481 0.936660 O\n0.127425 0.503277 0.602225 O\n0.712476 0.485733 0.875527 O\n0.359298 0.054811 0.909833 O\n0.712476 0.514267 0.624473 O\n0.429378 0.547365 0.875737 O\n0.917493 0.848059 0.032682 O\n0.071457 0.241291 0.214656 O\n0.663146 0.690519 0.063340 O\n0.336854 0.690519 0.563340 O\n0.928543 0.758709 0.785344 O\n0.640702 0.054811 0.409833 O\n0.209956 0.194230 0.458507 O\n0.570622 0.452635 0.124263 O\n0.372567 0.802583 0.266534 O\n0.287524 0.514267 0.124473 O\n0.082507 0.848059 0.532682 O\n0.287524 0.485733 0.375527 O\n0.872575 0.496723 0.397775 O\n0.570622 0.547365 0.375737 O\n0.127425 0.496723 0.897775 O\n0.627433 0.802583 0.766534 O\n0.627433 0.197417 0.733466 O\n0.082507 0.151941 0.967318 O\n0.071457 0.758709 0.285344 O\n0.790044 0.805770 0.541493 O\n0.169981 0.000000 0.250000 O\n0.210243 0.834131 0.785616 O\n0.640702 0.945189 0.090167 O\n0.917493 0.151941 0.467318 O\n0.209956 0.805770 0.041493 O\n0.789757 0.165869 0.214384 O\n0.429378 0.452635 0.624263 O\n0.663146 0.309481 0.436659 O\n0.210243 0.165869 0.714384 O\n0.372567 0.197417 0.233466 O\n",
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"updated_at": "2021-11-28T01:39:40.107000Z",
"spacegroup": 13
},
{
"id": "mp-1218571",
"created_at": "2022-09-04T14:48:24.960562Z",
"structure_string": "Sr3 Li4 Nb6 O20\n1.0\n2.829136 -13.319935 0.000000\n2.829136 13.319935 0.000000\n0.000000 0.000000 5.658715\nSr Li Nb O\n3 4 6 20\ndirect\n0.915833 0.084167 0.500000 Sr\n0.077416 0.922584 0.500000 Sr\n0.577015 0.422985 0.000000 Sr\n0.502176 0.998766 0.250444 Li\n0.001234 0.497824 0.749556 Li\n0.001234 0.497824 0.250444 Li\n0.502176 0.998766 0.749556 Li\n0.842462 0.157538 0.000000 Nb\n0.342462 0.657538 0.500000 Nb\n0.656711 0.343289 0.500000 Nb\n0.156769 0.843231 0.000000 Nb\n0.496738 0.503262 0.500000 Nb\n0.996742 0.003258 0.000000 Nb\n0.925718 0.074282 0.000000 O\n0.425717 0.574283 0.500000 O\n0.576153 0.423847 0.500000 O\n0.076171 0.923829 0.000000 O\n0.092461 0.393278 0.257132 O\n0.606722 0.907539 0.742868 O\n0.606722 0.907539 0.257132 O\n0.092461 0.393278 0.742868 O\n0.399169 0.101277 0.249757 O\n0.898723 0.600831 0.750243 O\n0.898723 0.600831 0.249757 O\n0.399169 0.101277 0.750243 O\n0.247345 0.240083 0.256290 O\n0.759917 0.752655 0.743710 O\n0.759917 0.752655 0.256290 O\n0.247345 0.240083 0.743710 O\n0.771363 0.228637 0.000000 O\n0.271361 0.728639 0.500000 O\n0.727968 0.272032 0.500000 O\n0.228047 0.771953 0.000000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Nb",
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],
"chemical_system": "Li-Nb-O-Sr",
"density": 4.547857913514841,
"density_atomic": 0.0773766979617796,
"volume": 426.48498668553196,
"volume_molar": 7.782886732869695,
"formula_full": "Sr3 Li4 Nb6 O20",
"formula_reduced": "Sr3Li4Nb6O20",
"formula_anonymous": "A3B4C6D20",
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"formation_energy": null,
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"energy_uncorrected": -259.22667478,
"band_gap": 1.2892,
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"is_magnetic": false,
"total_magnetization": 5.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.103000Z",
"spacegroup": 38
},
{
"id": "mp-1199880",
"created_at": "2022-09-04T14:48:25.500640Z",
"structure_string": "Rb2 V2 H12 Se2 O18\n1.0\n10.230880 0.000000 0.000000\n0.000000 6.473935 0.000000\n0.000000 2.223145 6.543132\nRb V H Se O\n2 2 12 2 18\ndirect\n0.152006 0.313793 0.180320 Rb\n0.652006 0.686207 0.819680 Rb\n0.997811 0.621290 0.604571 V\n0.497811 0.378710 0.395429 V\n0.204481 0.776210 0.308904 H\n0.704481 0.223790 0.691096 H\n0.851844 0.138414 0.075517 H\n0.351844 0.861586 0.924483 H\n0.858484 0.979093 0.299087 H\n0.358484 0.020907 0.700913 H\n0.260286 0.686023 0.728163 H\n0.760286 0.313977 0.271837 H\n0.075086 0.811738 0.182959 H\n0.575086 0.188262 0.817041 H\n0.759822 0.526907 0.346512 H\n0.259822 0.473093 0.653488 H\n0.998632 0.076973 0.731703 Se\n0.498632 0.923027 0.268297 Se\n0.442258 0.461128 0.157882 O\n0.942258 0.538872 0.842118 O\n0.361679 0.313218 0.540494 O\n0.861679 0.686782 0.459506 O\n0.704889 0.436564 0.286318 O\n0.204889 0.563436 0.713682 O\n0.615338 0.285145 0.689725 O\n0.115338 0.714855 0.310275 O\n0.051068 0.928309 0.583235 O\n0.551068 0.071691 0.416765 O\n0.033972 0.330804 0.568920 O\n0.533972 0.669196 0.431080 O\n0.085333 0.019330 0.943374 O\n0.585333 0.980670 0.056626 O\n0.339783 0.948226 0.219544 O\n0.839783 0.051774 0.780456 O\n0.863229 0.135662 0.216852 O\n0.363229 0.864338 0.783148 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"V",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-V",
"density": 2.8002341296645947,
"density_atomic": 0.08306833268627216,
"volume": 433.37814586892927,
"volume_molar": 7.249622768695846,
"formula_full": "Rb2 V2 H12 Se2 O18",
"formula_reduced": "RbVH6SeO9",
"formula_anonymous": "ABCD6E9",
"energy": -212.50747932,
"energy_per_atom": -5.902985536666666,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -196.74147932,
"band_gap": 2.7238,
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"total_magnetization": 0.0002347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.065000Z",
"spacegroup": 4
}
]
}