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{
"id": "mp-1206969",
"created_at": "2022-09-04T14:45:55.789089Z",
"structure_string": "U2 Bi1 Te2\n1.0\n3.086559 0.000000 0.000000\n0.000000 3.086559 0.000000\n0.000000 0.000000 17.461568\nU Bi Te\n2 1 2\ndirect\n0.500000 0.500000 0.185795 U\n0.500000 0.500000 0.814205 U\n0.500000 0.500000 0.000000 Bi\n0.500000 0.500000 0.637680 Te\n0.500000 0.500000 0.362320 Te\n",
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{
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{
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"structure_string": "Li1 C6\n1.0\n2.161647 -3.744082 0.000000\n2.161647 3.744082 0.000000\n0.000000 0.000000 3.745368\nLi C\n1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.333550 0.500000 C\n0.666450 0.666450 0.500000 C\n0.333550 0.000000 0.500000 C\n0.000000 0.666450 0.500000 C\n0.333550 0.333550 0.500000 C\n0.666450 0.000000 0.500000 C\n",
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{
"id": "mp-1017628",
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"structure_string": "Mg1 Be2 P2\n1.0\n1.823425 -3.158264 0.000000\n1.823425 3.158264 0.000000\n0.000000 0.000000 6.224063\nMg Be P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.375207 Be\n0.333333 0.666667 0.624793 Be\n0.666667 0.333333 0.732747 P\n0.333333 0.666667 0.267253 P\n",
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{
"id": "mp-863369",
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"structure_string": "Li8 V4 F18\n1.0\n2.585889 -4.478892 0.000000\n2.585889 4.478892 0.000000\n0.000000 0.000000 13.937391\nLi V F\n8 4 18\ndirect\n0.333333 0.666667 0.178357 Li\n0.666667 0.333333 0.018930 Li\n0.333333 0.666667 0.481070 Li\n0.666667 0.333333 0.321643 Li\n0.333333 0.666667 0.981070 Li\n0.333333 0.666667 0.678357 Li\n0.666667 0.333333 0.518930 Li\n0.666667 0.333333 0.821643 Li\n0.000000 0.000000 0.151740 V\n0.000000 0.000000 0.348260 V\n0.000000 0.000000 0.651740 V\n0.000000 0.000000 0.848260 V\n0.688989 0.688989 0.750000 F\n0.328030 0.976509 0.084632 F\n0.671970 0.648479 0.415368 F\n0.000000 0.688989 0.250000 F\n0.023491 0.671970 0.584632 F\n0.976509 0.648479 0.915368 F\n0.311011 0.311011 0.250000 F\n0.648479 0.976509 0.584632 F\n0.351521 0.328030 0.915368 F\n0.648479 0.671970 0.084632 F\n0.351521 0.023491 0.415368 F\n0.311011 0.000000 0.750000 F\n0.023491 0.351521 0.084632 F\n0.976509 0.328030 0.415368 F\n0.000000 0.311011 0.750000 F\n0.328030 0.351521 0.584632 F\n0.671970 0.023491 0.915368 F\n0.688989 0.000000 0.250000 F\n",
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"density_atomic": 0.0929243016652265,
"volume": 322.8434269872635,
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"formula_full": "Li8 V4 F18",
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"spacegroup": 165
},
{
"id": "mp-1096739",
"created_at": "2022-09-04T14:45:55.790424Z",
"structure_string": "Na1 Sn1 Rh2\n1.0\n-5.278746 5.846501 8.240870\n5.278746 -5.846501 8.240870\n5.278746 5.846501 -8.240870\nNa Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sn\n0.000000 0.270843 0.270843 Rh\n0.000000 0.729157 0.729157 Rh\n",
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"density": 0.5672278124530692,
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"formula_full": "Na1 Sn1 Rh2",
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{
"id": "mp-29371",
"created_at": "2022-09-04T14:45:55.797972Z",
"structure_string": "Rb16 Ga8 Sb16\n1.0\n9.475112 0.000000 0.000000\n0.000000 10.981921 0.000000\n0.000000 0.000000 15.687802\nRb Ga Sb\n16 8 16\ndirect\n0.225952 0.967313 0.482236 Rb\n0.396204 0.966215 0.729250 Rb\n0.103796 0.533785 0.229250 Rb\n0.896204 0.033785 0.770750 Rb\n0.103796 0.966215 0.229250 Rb\n0.603796 0.033785 0.270750 Rb\n0.896204 0.466215 0.770750 Rb\n0.396204 0.533785 0.729250 Rb\n0.725952 0.032687 0.017764 Rb\n0.774048 0.467313 0.517764 Rb\n0.274048 0.532687 0.982236 Rb\n0.774048 0.032687 0.517764 Rb\n0.725952 0.467313 0.017764 Rb\n0.225952 0.532687 0.482236 Rb\n0.603796 0.466215 0.270750 Rb\n0.274048 0.967313 0.982236 Rb\n0.722582 0.750000 0.680788 Ga\n0.222582 0.250000 0.819212 Ga\n0.777418 0.750000 0.180788 Ga\n0.899433 0.750000 0.906543 Ga\n0.399433 0.250000 0.593457 Ga\n0.100567 0.250000 0.093457 Ga\n0.600567 0.750000 0.406543 Ga\n0.277418 0.250000 0.319212 Ga\n0.117305 0.750000 0.804071 Sb\n0.617305 0.250000 0.695929 Sb\n0.882695 0.250000 0.195929 Sb\n0.382695 0.750000 0.304071 Sb\n0.990514 0.750000 0.637388 Sb\n0.490514 0.250000 0.862612 Sb\n0.009486 0.250000 0.362612 Sb\n0.509486 0.750000 0.137388 Sb\n0.643378 0.750000 0.844919 Sb\n0.143378 0.250000 0.655081 Sb\n0.356622 0.250000 0.155081 Sb\n0.856622 0.750000 0.344919 Sb\n0.984348 0.750000 0.065876 Sb\n0.484348 0.250000 0.434124 Sb\n0.015652 0.250000 0.934124 Sb\n0.515652 0.750000 0.565876 Sb\n",
"nsites": 40,
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"volume": 1632.3931617135574,
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"formula_full": "Rb16 Ga8 Sb16",
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{
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"created_at": "2022-09-04T14:45:55.801763Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-5.858875 0.000000 0.000000\n-0.212340 -5.903571 0.000000\n1.612714 1.462837 6.059133\nLi Mn Co O\n7 2 3 12\ndirect\n0.165463 0.164226 0.659448 Li\n0.830337 0.335391 0.346425 Li\n0.504677 0.495458 0.994070 Li\n0.165534 0.665362 0.661091 Li\n0.828335 0.842415 0.349718 Li\n0.498987 0.999736 0.991054 Li\n0.665969 0.167322 0.665205 Li\n0.993025 0.998200 0.000863 Mn\n0.996069 0.496413 0.994733 Mn\n0.342103 0.335786 0.334233 Co\n0.665483 0.667210 0.664866 Co\n0.339012 0.838428 0.340303 Co\n0.904633 0.904819 0.686531 O\n0.539187 0.068827 0.323663 O\n0.246881 0.267966 0.011125 O\n0.912814 0.432284 0.682337 O\n0.582272 0.610392 0.350199 O\n0.232007 0.742875 0.017472 O\n0.431489 0.427328 0.639584 O\n0.116637 0.590152 0.319423 O\n0.750998 0.723891 0.986656 O\n0.421613 0.896777 0.643787 O\n0.085994 0.063494 0.325521 O\n0.780483 0.265247 0.011693 O\n",
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{
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"created_at": "2022-09-04T14:45:55.807172Z",
"structure_string": "Yb4 As6 Rh7\n1.0\n-4.176171 4.176171 4.176171\n4.176171 -4.176171 4.176171\n4.176171 4.176171 -4.176171\nYb As Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.679838 0.000000 0.679838 As\n0.679838 0.679838 0.000000 As\n0.320162 0.320162 0.000000 As\n0.000000 0.679838 0.679838 As\n0.000000 0.320162 0.320162 As\n0.320162 0.000000 0.320162 As\n0.500000 0.750000 0.250000 Rh\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.500000 0.250000 Rh\n",
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{
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{
"id": "mp-1245300",
"created_at": "2022-09-04T14:45:55.907977Z",
"structure_string": "Zn50 S50\n1.0\n14.173540 -0.125180 -1.117208\n-0.175867 12.720297 -0.625824\n-1.084199 -0.656138 13.630654\nZn S\n50 50\ndirect\n0.764807 0.884174 0.145733 Zn\n0.500243 0.362760 0.471527 Zn\n0.389913 0.045494 0.535395 Zn\n0.993628 0.493445 0.989219 Zn\n0.218430 0.188847 0.558545 Zn\n0.857652 0.674510 0.922367 Zn\n0.749514 0.501559 0.060077 Zn\n0.123691 0.669455 0.446565 Zn\n0.915639 0.580096 0.501708 Zn\n0.186402 0.324559 0.009273 Zn\n0.341328 0.051378 0.276736 Zn\n0.250035 0.579452 0.101231 Zn\n0.570831 0.915019 0.277260 Zn\n0.896560 0.064747 0.211309 Zn\n0.990728 0.100853 0.772602 Zn\n0.381238 0.739145 0.545795 Zn\n0.175329 0.950609 0.722106 Zn\n0.511089 0.550416 0.709750 Zn\n0.875393 0.235808 0.017479 Zn\n0.773270 0.989197 0.946796 Zn\n0.991995 0.083408 0.478712 Zn\n0.897107 0.742716 0.344916 Zn\n0.308988 0.648258 0.905156 Zn\n0.550010 0.170215 0.960042 Zn\n0.557745 0.880030 0.965603 Zn\n0.902255 0.265847 0.537890 Zn\n0.701120 0.148805 0.169457 Zn\n0.025186 0.642462 0.194248 Zn\n0.246953 0.634475 0.715824 Zn\n0.800465 0.014799 0.624608 Zn\n0.089599 0.013335 0.007427 Zn\n0.784815 0.864993 0.717720 Zn\n0.793285 0.567168 0.695538 Zn\n0.408031 0.299111 0.160807 Zn\n0.271650 0.461743 0.543377 Zn\n0.452526 0.441383 0.956679 Zn\n0.533367 0.483149 0.318549 Zn\n0.186537 0.511348 0.827147 Zn\n0.342451 0.974988 0.729323 Zn\n0.733585 0.179209 0.771885 Zn\n0.031500 0.422144 0.613298 Zn\n0.185789 0.878681 0.077471 Zn\n0.033417 0.314789 0.435335 Zn\n0.985639 0.785303 0.650170 Zn\n0.147441 0.951945 0.327068 Zn\n0.676340 0.623432 0.170403 Zn\n0.488357 0.254770 0.717189 Zn\n0.565359 0.991084 0.751804 Zn\n0.239163 0.455773 0.315187 Zn\n0.569745 0.206138 0.302157 Zn\n0.287057 0.732550 0.049726 S\n0.867816 0.452795 0.595438 S\n0.998576 0.673721 0.026077 S\n0.669815 0.518009 0.772702 S\n0.475470 0.615491 0.920708 S\n0.846878 0.229742 0.179637 S\n0.470248 0.010313 0.883534 S\n0.820604 0.096567 0.469660 S\n0.852172 0.405252 0.974012 S\n0.701324 0.612273 0.910208 S\n0.192787 0.332927 0.421542 S\n0.402808 0.679984 0.702288 S\n0.537931 0.324275 0.880255 S\n0.722993 0.156649 0.933310 S\n0.751801 0.778537 0.259852 S\n0.326030 0.139549 0.129601 S\n0.141088 0.505864 0.179417 S\n0.566032 0.256218 0.133625 S\n0.990136 0.141312 0.941370 S\n0.437942 0.401046 0.610128 S\n0.280415 0.609175 0.448448 S\n0.089797 0.402801 0.891342 S\n0.449547 0.902489 0.603493 S\n0.092927 0.114265 0.623084 S\n0.184216 0.183440 0.097468 S\n0.866421 0.192010 0.692029 S\n0.336867 0.421109 0.052387 S\n0.595253 0.644664 0.322126 S\n0.187977 0.413843 0.670097 S\n0.394101 0.389072 0.317460 S\n0.108185 0.675127 0.615456 S\n0.905283 0.556851 0.268613 S\n0.264250 0.081638 0.424964 S\n0.502178 0.063083 0.353681 S\n0.057703 0.779367 0.330864 S\n0.350087 0.155462 0.676615 S\n0.262190 0.888133 0.242902 S\n0.537876 0.723817 0.039108 S\n0.867727 0.746796 0.510317 S\n0.598844 0.132871 0.663229 S\n0.623123 0.974700 0.126528 S\n0.875896 0.715858 0.762228 S\n0.883308 0.935624 0.069833 S\n0.031992 0.079924 0.326109 S\n0.006788 0.509712 0.385280 S\n0.756624 0.046544 0.323361 S\n0.671783 0.875269 0.832110 S\n0.030389 0.923687 0.770597 S\n0.494988 0.762254 0.312238 S\n0.632434 0.358725 0.400206 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3225763400308295,
"density_atomic": 0.04105509656406009,
"volume": 2435.7511824132616,
"volume_molar": 14.668436476829099,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.85392366,
"energy_per_atom": -3.3585392366000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.70392366,
"band_gap": 1.1409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.723000Z",
"spacegroup": 1
},
{
"id": "mp-1080546",
"created_at": "2022-09-04T14:45:55.909190Z",
"structure_string": "La2 Ge4 Pt4\n1.0\n4.443867 0.000000 0.000000\n0.000000 4.443867 0.000000\n0.000000 0.000000 10.106451\nLa Ge Pt\n2 4 4\ndirect\n0.000000 0.500000 0.253579 La\n0.500000 0.000000 0.746421 La\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.868620 Ge\n0.500000 0.000000 0.131380 Ge\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.622270 Pt\n0.500000 0.000000 0.377730 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Ge",
"Pt"
],
"chemical_system": "Ge-La-Pt",
"density": 11.221370709686715,
"density_atomic": 0.050104787002302774,
"volume": 199.5817285789561,
"volume_molar": 12.019092626265886,
"formula_full": "La2 Ge4 Pt4",
"formula_reduced": "La(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -62.29364122,
"energy_per_atom": -6.229364122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.29364122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.126000Z",
"spacegroup": 129
}
]
}