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{
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"structure_string": "Li2 Ni2 P8 O24\n1.0\n3.687980 8.114180 0.000000\n-3.687980 8.114180 0.000000\n0.000000 5.538611 7.788629\nLi Ni P O\n2 2 8 24\ndirect\n0.298048 0.701952 0.250000 Li\n0.701952 0.298048 0.750000 Li\n0.877484 0.122516 0.250000 Ni\n0.122516 0.877484 0.750000 Ni\n0.696234 0.026221 0.676087 P\n0.574250 0.705926 0.864290 P\n0.294074 0.425750 0.635710 P\n0.973779 0.303766 0.823913 P\n0.026221 0.696234 0.176087 P\n0.705926 0.574250 0.364290 P\n0.425750 0.294074 0.135710 P\n0.303766 0.973779 0.323913 P\n0.661232 0.840836 0.821218 O\n0.977600 0.251068 0.999073 O\n0.469732 0.224486 0.729702 O\n0.171726 0.599763 0.713223 O\n0.400237 0.828274 0.786777 O\n0.775514 0.530268 0.770298 O\n0.748932 0.022400 0.500927 O\n0.159164 0.338768 0.678782 O\n0.384905 0.477805 0.444508 O\n0.477805 0.384905 0.944508 O\n0.164665 0.971372 0.282338 O\n0.971372 0.164665 0.782338 O\n0.028628 0.835335 0.217662 O\n0.835335 0.028628 0.717662 O\n0.522195 0.615095 0.055492 O\n0.615095 0.522195 0.555492 O\n0.840836 0.661232 0.321218 O\n0.251068 0.977600 0.499073 O\n0.224486 0.469732 0.229702 O\n0.599763 0.171726 0.213223 O\n0.828274 0.400237 0.286777 O\n0.530268 0.775514 0.270298 O\n0.022400 0.748932 0.000927 O\n0.338768 0.159164 0.178782 O\n",
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"formula_full": "Li2 Ni2 P8 O24",
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},
{
"id": "mp-1207551",
"created_at": "2022-09-04T14:40:25.590748Z",
"structure_string": "Yb2 Mo2 O8\n1.0\n-2.612715 2.612715 5.687782\n2.612715 -2.612715 5.687782\n2.612715 2.612715 -5.687782\nYb Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.750000 0.250000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.589374 0.491467 0.409241 O\n0.082226 0.180133 0.590759 O\n0.508533 0.917774 0.097907 O\n0.819867 0.410626 0.902093 O\n0.241467 0.332226 0.402093 O\n0.930133 0.839374 0.597907 O\n0.667774 0.069867 0.909241 O\n0.160626 0.758533 0.090759 O\n",
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{
"id": "mp-1018672",
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"structure_string": "Co2 As4\n1.0\n3.118320 0.000000 0.000000\n0.000000 5.124130 0.000000\n0.000000 0.000000 5.906661\nCo As\n2 4\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.688653 0.136208 As\n0.500000 0.311347 0.863792 As\n0.000000 0.188653 0.363792 As\n0.000000 0.811347 0.636208 As\n",
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{
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"created_at": "2022-09-04T14:40:25.606994Z",
"structure_string": "Zr2 Co1 Cu1 Sn2\n1.0\n-2.195187 -3.802209 -0.000096\n-4.390362 -0.000007 -0.000003\n-0.000005 -0.000175 -6.835844\nZr Co Cu Sn\n2 1 1 2\ndirect\n0.000019 0.999991 0.496882 Zr\n0.999986 0.000005 0.978538 Zr\n0.666657 0.666670 0.835556 Co\n0.333333 0.333336 0.323193 Cu\n0.666655 0.666673 0.226058 Sn\n0.333349 0.333325 0.735774 Sn\n",
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"formula_full": "Zr2 Co1 Cu1 Sn2",
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{
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"structure_string": "In1 Sb3\n1.0\n4.806367 0.000000 0.000000\n0.000000 4.806367 0.000000\n0.000000 0.000000 4.806367\nIn Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "Mg1 Al1 Rh2\n1.0\n0.000000 3.053707 3.053707\n3.053707 0.000000 3.053707\n3.053707 3.053707 0.000000\nMg Al Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Ca2 Fe4 S8\n1.0\n-3.596874 3.629307 5.123245\n3.596874 -3.629307 5.123245\n3.596874 3.629307 -5.123245\nCa Fe S\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.870129 0.620129 0.250000 Fe\n0.129871 0.379871 0.750000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.299946 0.262456 0.037490 S\n0.724967 0.262456 0.462510 S\n0.272781 0.293975 0.521193 S\n0.700054 0.737544 0.962510 S\n0.727219 0.248412 0.021193 S\n0.275033 0.737544 0.537490 S\n0.272781 0.751588 0.978807 S\n0.727219 0.706025 0.478807 S\n",
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{
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"created_at": "2022-09-04T14:40:25.620927Z",
"structure_string": "P8 H76 C24 I8 N4 Cl16\n1.0\n11.149847 0.000000 0.000000\n0.000000 12.560099 0.000000\n0.000000 5.826021 14.290845\nP H C I N Cl\n8 76 24 8 4 16\ndirect\n0.749417 0.896359 0.162475 P\n0.250583 0.103641 0.837525 P\n0.617310 0.683955 0.152976 P\n0.750583 0.896359 0.662475 P\n0.882690 0.683955 0.652976 P\n0.382690 0.316045 0.847024 P\n0.117310 0.316045 0.347024 P\n0.249417 0.103641 0.337525 P\n0.194507 0.340863 0.914318 H\n0.738862 0.528012 0.161924 H\n0.978354 0.600932 0.554634 H\n0.862913 0.897559 0.292037 H\n0.445328 0.133922 0.870629 H\n0.654983 0.753918 0.796579 H\n0.558586 0.277005 0.943105 H\n0.086993 0.387780 0.181421 H\n0.382405 0.969824 0.810196 H\n0.150797 0.931125 0.432920 H\n0.739741 0.092216 0.643600 H\n0.160479 0.059111 0.987496 H\n0.029273 0.483040 0.233554 H\n0.021646 0.399068 0.445366 H\n0.423079 0.257032 0.010695 H\n0.058586 0.722995 0.556895 H\n0.916793 0.824255 0.100881 H\n0.154983 0.246082 0.703421 H\n0.970727 0.516960 0.766446 H\n0.436732 0.031411 0.405696 H\n0.054672 0.133922 0.370629 H\n0.051684 0.646413 0.754486 H\n0.305493 0.340863 0.414318 H\n0.239741 0.907784 0.856400 H\n0.849203 0.068875 0.567080 H\n0.554672 0.866078 0.129371 H\n0.882405 0.030176 0.689804 H\n0.845017 0.753918 0.296579 H\n0.076921 0.257032 0.510695 H\n0.083207 0.175745 0.899119 H\n0.345017 0.246082 0.203421 H\n0.941414 0.277005 0.443105 H\n0.760259 0.092216 0.143600 H\n0.936732 0.968589 0.094304 H\n0.721521 0.825402 0.327792 H\n0.278479 0.174598 0.672208 H\n0.650797 0.068875 0.067080 H\n0.923079 0.742968 0.489305 H\n0.913007 0.612220 0.818579 H\n0.260259 0.907784 0.356400 H\n0.948316 0.353587 0.245514 H\n0.362913 0.102441 0.207963 H\n0.583207 0.824255 0.600881 H\n0.470727 0.483040 0.733554 H\n0.586993 0.612220 0.318579 H\n0.529273 0.516960 0.266446 H\n0.805493 0.659137 0.085682 H\n0.349203 0.931125 0.932920 H\n0.416793 0.175745 0.399119 H\n0.815425 0.616596 0.211532 H\n0.660479 0.940889 0.512504 H\n0.137087 0.102441 0.707963 H\n0.441414 0.722995 0.056895 H\n0.563268 0.968589 0.594304 H\n0.945328 0.866078 0.629371 H\n0.413007 0.387780 0.681421 H\n0.448316 0.646413 0.254486 H\n0.261138 0.471988 0.838076 H\n0.839521 0.940889 0.012504 H\n0.238862 0.471988 0.338076 H\n0.478354 0.399068 0.945366 H\n0.339521 0.059111 0.487496 H\n0.063268 0.031411 0.905696 H\n0.761138 0.528012 0.661924 H\n0.521646 0.600932 0.054634 H\n0.684575 0.616596 0.711532 H\n0.315425 0.383404 0.288468 H\n0.778479 0.825402 0.827792 H\n0.694507 0.659137 0.585682 H\n0.221521 0.174598 0.172208 H\n0.637087 0.897559 0.792037 H\n0.117595 0.969824 0.310196 H\n0.617595 0.030176 0.189804 H\n0.184575 0.383404 0.788468 H\n0.576921 0.742968 0.989305 H\n0.551684 0.353587 0.745514 H\n0.812377 0.035707 0.638340 C\n0.037512 0.392566 0.241434 C\n0.531096 0.688488 0.053693 C\n0.799390 0.836523 0.281362 C\n0.740859 0.617400 0.652834 C\n0.259141 0.382600 0.347166 C\n0.962488 0.607434 0.758566 C\n0.031096 0.311512 0.446307 C\n0.687623 0.035707 0.138340 C\n0.872223 0.907348 0.084962 C\n0.968904 0.688488 0.553693 C\n0.200610 0.163477 0.718638 C\n0.127777 0.092652 0.915038 C\n0.759141 0.617400 0.152834 C\n0.187623 0.964293 0.361660 C\n0.537512 0.607434 0.258566 C\n0.240859 0.382600 0.847166 C\n0.299390 0.163477 0.218638 C\n0.627777 0.907348 0.584962 C\n0.462488 0.392566 0.741434 C\n0.312377 0.964293 0.861660 C\n0.372223 0.092652 0.415038 C\n0.468904 0.311512 0.946307 C\n0.700610 0.836523 0.781362 C\n0.218306 0.801598 0.191320 I\n0.781694 0.198402 0.808680 I\n0.140003 0.647255 0.980556 I\n0.640003 0.352745 0.519444 I\n0.718306 0.198402 0.308680 I\n0.859997 0.352745 0.019444 I\n0.281694 0.801598 0.691320 I\n0.359997 0.647255 0.480556 I\n0.136112 0.179040 0.357732 N\n0.863888 0.820960 0.642268 N\n0.636112 0.820960 0.142268 N\n0.363888 0.179040 0.857732 N\n0.384479 0.951601 0.100717 Cl\n0.718824 0.520634 0.935141 Cl\n0.999104 0.820826 0.893657 Cl\n0.281176 0.479366 0.064859 Cl\n0.440502 0.660592 0.781540 Cl\n0.059498 0.660592 0.281540 Cl\n0.500896 0.820826 0.393657 Cl\n0.615521 0.048399 0.899283 Cl\n0.000896 0.179174 0.106343 Cl\n0.559498 0.339408 0.218460 Cl\n0.499104 0.179174 0.606343 Cl\n0.781176 0.520634 0.435141 Cl\n0.940502 0.339408 0.718460 Cl\n0.884479 0.048399 0.399283 Cl\n0.218824 0.479366 0.564859 Cl\n0.115521 0.951601 0.600717 Cl\n",
"nsites": 136,
"nelements": 6,
"elements": [
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"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.8678231521313173,
"density_atomic": 0.06795462637380514,
"volume": 2001.3354094817698,
"volume_molar": 8.862002605787836,
"formula_full": "P8 H76 C24 I8 N4 Cl16",
"formula_reduced": "P2H19C6I2NCl4",
"formula_anonymous": "AB2C2D4E6F19",
"energy": -649.80547556,
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"formation_energy": null,
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"energy_uncorrected": -638.53747556,
"band_gap": 2.1153,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 14
},
{
"id": "mp-505366",
"created_at": "2022-09-04T14:40:25.623029Z",
"structure_string": "Au4 Br4\n1.0\n4.379780 0.000000 0.000000\n0.000000 4.379780 0.000000\n0.000000 0.000000 13.297405\nAu Br\n4 4\ndirect\n0.250000 0.750000 0.750000 Au\n0.750000 0.750000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.750000 0.250000 0.750000 Au\n0.500000 0.000000 0.896803 Br\n0.500000 0.000000 0.396803 Br\n0.000000 0.500000 0.103197 Br\n0.000000 0.500000 0.603197 Br\n",
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"elements": [
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],
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"density": 7.209653513094369,
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"volume": 255.07711036667843,
"volume_molar": 19.20137829102741,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
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"updated_at": "2021-11-28T01:35:00.253000Z",
"spacegroup": 138
},
{
"id": "mp-1178071",
"created_at": "2022-09-04T14:40:24.612708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.542476 0.000000 0.000000\n0.139233 6.226589 0.000000\n0.771768 2.574122 9.374314\nLi Fe F\n4 6 16\ndirect\n0.296806 0.213350 0.835530 Li\n0.797256 0.925831 0.834572 Li\n0.202744 0.074169 0.165428 Li\n0.703194 0.786650 0.164470 Li\n0.242313 0.863882 0.535998 Fe\n0.743966 0.606584 0.532155 Fe\n0.256034 0.393416 0.467845 Fe\n0.757687 0.136118 0.464002 Fe\n0.248557 0.643821 0.999213 Fe\n0.751443 0.356179 0.000787 Fe\n0.092147 0.430534 0.884927 F\n0.606012 0.661806 0.889532 F\n0.133530 0.931535 0.860591 F\n0.625130 0.178021 0.862445 F\n0.429040 0.112764 0.591218 F\n0.925711 0.312126 0.594266 F\n0.395649 0.549941 0.620377 F\n0.892281 0.850306 0.617397 F\n0.107719 0.149694 0.382603 F\n0.604351 0.450059 0.379623 F\n0.074289 0.687874 0.405734 F\n0.570960 0.887236 0.408782 F\n0.374870 0.821979 0.137555 F\n0.866470 0.068465 0.139409 F\n0.393988 0.338194 0.110468 F\n0.907853 0.569466 0.115073 F\n",
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"elements": [
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],
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"spacegroup": 2
}
]
}