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{
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{
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{
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"structure_string": "Nd8 Fe8 Sb24\n1.0\n6.147344 0.000000 0.000000\n0.000000 12.133969 0.000000\n0.000000 0.000000 12.725729\nNd Fe Sb\n8 8 24\ndirect\n0.250000 0.500000 0.701441 Nd\n0.750000 0.000000 0.298559 Nd\n0.750000 0.500000 0.298559 Nd\n0.250000 0.000000 0.701441 Nd\n0.224714 0.250000 0.304944 Nd\n0.775286 0.750000 0.695056 Nd\n0.275286 0.750000 0.304944 Nd\n0.724714 0.250000 0.695056 Nd\n0.461480 0.361425 0.100363 Fe\n0.538520 0.861425 0.899637 Fe\n0.038520 0.638575 0.100363 Fe\n0.961480 0.138575 0.899637 Fe\n0.538520 0.638575 0.899637 Fe\n0.461480 0.138575 0.100363 Fe\n0.961480 0.361425 0.899637 Fe\n0.038520 0.861425 0.100363 Fe\n0.250000 0.500000 0.972093 Sb\n0.750000 0.000000 0.027907 Sb\n0.750000 0.500000 0.027907 Sb\n0.250000 0.000000 0.972093 Sb\n0.231339 0.250000 0.783623 Sb\n0.768661 0.750000 0.216377 Sb\n0.268661 0.750000 0.783623 Sb\n0.731339 0.250000 0.216377 Sb\n0.987145 0.376422 0.502648 Sb\n0.012855 0.876422 0.497352 Sb\n0.512855 0.623578 0.502648 Sb\n0.487145 0.123578 0.497352 Sb\n0.012855 0.623578 0.497352 Sb\n0.987145 0.123578 0.502648 Sb\n0.487145 0.376422 0.497352 Sb\n0.512855 0.876422 0.502648 Sb\n0.250000 0.500000 0.219301 Sb\n0.750000 0.000000 0.780699 Sb\n0.750000 0.500000 0.780699 Sb\n0.250000 0.000000 0.219301 Sb\n0.610283 0.250000 0.942437 Sb\n0.389717 0.750000 0.057563 Sb\n0.889717 0.750000 0.942437 Sb\n0.110283 0.250000 0.057563 Sb\n",
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{
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"structure_string": "La2 Mg12 W2\n1.0\n5.152077 0.000000 0.000000\n0.000000 6.012548 0.000000\n0.000000 0.000000 11.765126\nLa Mg W\n2 12 2\ndirect\n0.500000 0.000000 0.174361 La\n0.500000 0.500000 0.674361 La\n0.500000 0.250858 0.422768 Mg\n0.500000 0.749142 0.422768 Mg\n0.000000 0.732806 0.083280 Mg\n0.000000 0.267194 0.083280 Mg\n0.000000 0.000000 0.341857 Mg\n0.000000 0.500000 0.306708 Mg\n0.500000 0.750858 0.922768 Mg\n0.500000 0.249142 0.922768 Mg\n0.000000 0.232806 0.583280 Mg\n0.000000 0.767194 0.583280 Mg\n0.000000 0.500000 0.841857 Mg\n0.000000 0.000000 0.806708 Mg\n0.500000 0.500000 0.164972 W\n0.500000 0.000000 0.664972 W\n",
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{
"id": "mp-1027549",
"created_at": "2022-09-04T14:48:30.652774Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.645823 -2.850649 0.000000\n1.645823 2.850649 0.000000\n0.000000 0.000000 37.400004\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093910 Mo\n0.333333 0.666667 0.469655 Mo\n0.666667 0.333333 0.281776 Mo\n0.666667 0.333333 0.657568 W\n0.333333 0.666667 0.326861 Se\n0.333333 0.666667 0.702871 Se\n0.666667 0.333333 0.424591 Se\n0.666667 0.333333 0.514707 Se\n0.333333 0.666667 0.236721 Se\n0.333333 0.666667 0.612259 Se\n0.666667 0.333333 0.052915 S\n0.666667 0.333333 0.134915 S\n",
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{
"id": "mp-555343",
"created_at": "2022-09-04T14:48:30.653656Z",
"structure_string": "Ni10 Se8 Br4 O24\n1.0\n0.053322 -0.039030 7.823186\n6.546214 7.215584 -3.124151\n-5.950133 7.126584 1.183555\nNi Se Br O\n10 8 4 24\ndirect\n0.249997 0.250000 0.750002 Ni\n0.417423 0.839632 0.469448 Ni\n0.082579 0.660369 0.030551 Ni\n0.998387 0.349141 0.525746 Ni\n0.501613 0.150860 0.974254 Ni\n0.750001 0.750002 0.249999 Ni\n0.917411 0.339658 0.969373 Ni\n0.582589 0.160341 0.530627 Ni\n0.498404 0.849088 0.025709 Ni\n0.001597 0.650913 0.474291 Ni\n0.262841 0.573948 0.732451 Se\n0.762840 0.073952 0.232452 Se\n0.737160 0.426048 0.267548 Se\n0.237159 0.926052 0.767549 Se\n0.335659 0.565712 0.271938 Se\n0.835660 0.065732 0.771937 Se\n0.664340 0.434268 0.728062 Se\n0.164341 0.934288 0.228062 Se\n0.701385 0.684478 0.981103 Br\n0.201346 0.184470 0.481123 Br\n0.298652 0.315529 0.018877 Br\n0.798615 0.815523 0.518898 Br\n0.709686 0.189618 0.111255 O\n0.209664 0.689616 0.611250 O\n0.290336 0.810384 0.888750 O\n0.790314 0.310381 0.388745 O\n0.870338 0.476134 0.617295 O\n0.370338 0.976119 0.117308 O\n0.129662 0.523881 0.382692 O\n0.629661 0.023866 0.882706 O\n0.982085 0.192805 0.851926 O\n0.482091 0.692799 0.351919 O\n0.017909 0.807201 0.148081 O\n0.517914 0.307194 0.648075 O\n0.697296 0.329118 0.871581 O\n0.197292 0.829128 0.371586 O\n0.302708 0.670872 0.128414 O\n0.802704 0.170882 0.628419 O\n0.080350 0.532621 0.872975 O\n0.580372 0.032613 0.372990 O\n0.919628 0.467387 0.127010 O\n0.419650 0.967378 0.627025 O\n0.208165 0.422439 0.654330 O\n0.708151 0.922427 0.154339 O\n0.791849 0.577573 0.345660 O\n0.291835 0.077561 0.845670 O\n",
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{
"id": "mp-1194943",
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"structure_string": "Te6 C4 S4 O12 F12\n1.0\n4.327180 7.194405 0.000000\n-4.327180 7.194405 0.000000\n0.000000 3.408100 10.785598\nTe C S O F\n6 4 4 12 12\ndirect\n0.294273 0.402480 0.531501 Te\n0.597520 0.705727 0.468499 Te\n0.071202 0.734638 0.612338 Te\n0.265362 0.928798 0.387662 Te\n0.401223 0.524193 0.690775 Te\n0.475807 0.598777 0.309225 Te\n0.909065 0.219234 0.811358 C\n0.780766 0.090935 0.188642 C\n0.591646 0.816877 0.920415 C\n0.183123 0.408354 0.079585 C\n0.917496 0.231964 0.642437 S\n0.768036 0.082504 0.357563 S\n0.502089 0.876383 0.771899 S\n0.123617 0.497911 0.228101 S\n0.108996 0.112929 0.598950 O\n0.887071 0.891004 0.401050 O\n0.866317 0.426924 0.591866 O\n0.573076 0.133683 0.408134 O\n0.784916 0.166074 0.642827 O\n0.833926 0.215084 0.357173 O\n0.384518 0.779996 0.799196 O\n0.220004 0.615482 0.200804 O\n0.407212 0.074120 0.754925 O\n0.925880 0.592788 0.245075 O\n0.666140 0.799004 0.680264 O\n0.200996 0.333860 0.319736 O\n0.974851 0.043835 0.867684 F\n0.956165 0.025149 0.132316 F\n0.731496 0.307245 0.863686 F\n0.692755 0.268504 0.136314 F\n0.004710 0.300033 0.829980 F\n0.699967 0.995290 0.170020 F\n0.672845 0.633619 0.956433 F\n0.366381 0.327155 0.043567 F\n0.715853 0.883261 0.905524 F\n0.116739 0.284147 0.094476 F\n0.453618 0.890735 0.012273 F\n0.109265 0.546382 0.987727 F\n",
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{
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"created_at": "2022-09-04T14:48:30.667675Z",
"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.863999 0.000071 0.007336\n0.004247 6.038070 -0.000213\n0.017488 0.005139 8.417659\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.510734 0.549825 0.250066 Sr\n0.489266 0.450175 0.749934 Sr\n0.985932 0.048773 0.248528 Ca\n0.014068 0.951227 0.751472 Ca\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.186128 0.203854 0.937333 O\n0.309713 0.707608 0.553954 O\n0.813872 0.796146 0.062667 O\n0.690287 0.292392 0.446046 O\n0.294212 0.695988 0.949787 O\n0.204580 0.191637 0.563501 O\n0.705788 0.304012 0.050213 O\n0.795420 0.808363 0.436499 O\n0.380685 0.966291 0.258182 O\n0.098191 0.441564 0.242326 O\n0.619315 0.033709 0.741818 O\n0.901809 0.558436 0.757674 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.049216 0.000000 0.000000\n0.901151 5.085091 0.000000\n0.816995 2.451941 8.391211\nLi Mn Co O\n7 2 3 12\ndirect\n0.243849 0.417313 0.091846 Li\n0.751757 0.587726 0.911443 Li\n0.255470 0.756070 0.743710 Li\n0.241929 0.074998 0.421673 Li\n0.752953 0.242321 0.261696 Li\n0.755661 0.913165 0.577065 Li\n0.003089 0.668046 0.334877 Li\n0.997840 0.995217 0.002439 Mn\n0.498985 0.831005 0.170610 Mn\n0.496014 0.171499 0.823423 Co\n0.994640 0.338920 0.657166 Co\n0.494814 0.515008 0.495437 Co\n0.138919 0.033673 0.192449 O\n0.634413 0.175823 0.037737 O\n0.119689 0.339493 0.875760 O\n0.143523 0.685181 0.547926 O\n0.607190 0.870304 0.363015 O\n0.627381 0.526072 0.711079 O\n0.358665 0.806621 0.970075 O\n0.877614 0.970575 0.804362 O\n0.382407 0.135490 0.630952 O\n0.396906 0.489136 0.283878 O\n0.857833 0.661409 0.118492 O\n0.868460 0.294937 0.472891 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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"formula_anonymous": "A2B3C7D12",
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"energy_per_atom": -6.575507515416667,
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"energy_uncorrected": -141.31818037,
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"updated_at": "2021-11-28T01:39:55.736000Z",
"spacegroup": 1
},
{
"id": "mp-1226819",
"created_at": "2022-09-04T14:48:30.668277Z",
"structure_string": "Ce2 Ni2 Sn2\n1.0\n-4.241355 0.000000 0.000000\n-2.120677 -3.772259 4.291553\n2.120677 3.479818 4.008113\nCe Ni Sn\n2 2 2\ndirect\n0.775981 0.662995 0.214958 Ce\n0.224019 0.337005 0.785042 Ce\n0.538949 0.311254 0.389152 Ni\n0.461051 0.688746 0.610848 Ni\n0.081300 0.089507 0.252106 Sn\n0.918700 0.910493 0.747894 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"Sn"
],
"chemical_system": "Ce-Ni-Sn",
"density": 8.27275574081133,
"density_atomic": 0.04707085572863944,
"volume": 127.46740859332635,
"volume_molar": 12.793777947690748,
"formula_full": "Ce2 Ni2 Sn2",
"formula_reduced": "CeNiSn",
"formula_anonymous": "ABC",
"energy": -34.61645241,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.61645241,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:59.355000Z",
"spacegroup": 12
},
{
"id": "mp-739",
"created_at": "2022-09-04T14:48:30.670084Z",
"structure_string": "Ti4 P4\n1.0\n1.747976 -3.027584 0.000000\n1.747976 3.027584 0.000000\n0.000000 0.000000 11.725349\nTi P\n4 4\ndirect\n0.333333 0.666667 0.383714 Ti\n0.666667 0.333333 0.883714 Ti\n0.666667 0.333333 0.616286 Ti\n0.333333 0.666667 0.116286 Ti\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"P"
],
"chemical_system": "P-Ti",
"density": 4.219611441249862,
"density_atomic": 0.06446181750626578,
"volume": 124.10447470275544,
"volume_molar": 9.342182695073156,
"formula_full": "Ti4 P4",
"formula_reduced": "TiP",
"formula_anonymous": "AB",
"energy": -62.69033722,
"energy_per_atom": -7.8362921525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -62.69033722,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:54.506000Z",
"spacegroup": 194
}
]
}