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{
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{
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{
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"structure_string": "K1 Mg1 C2 O10\n1.0\n0.157925 0.189004 5.167354\n6.427918 0.122451 -1.908311\n-3.096402 6.496460 0.014886\nK Mg C O\n1 1 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Mg\n0.616338 0.299564 0.796918 C\n0.383662 0.700436 0.203082 C\n0.523092 0.225975 0.245660 O\n0.476908 0.774025 0.754340 O\n0.687987 0.438380 0.711988 O\n0.312013 0.561620 0.288012 O\n0.835671 0.731596 0.484768 O\n0.164329 0.268404 0.515232 O\n0.781276 0.301409 0.927496 O\n0.218724 0.698591 0.072504 O\n0.615447 0.840639 0.242220 O\n0.384553 0.159361 0.757780 O\n",
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{
"id": "mp-1105456",
"created_at": "2022-09-04T14:47:46.773403Z",
"structure_string": "Hg1 As2 H2 F14\n1.0\n5.032787 0.000000 0.000000\n1.312383 6.549872 0.000000\n1.393116 0.260442 7.713569\nHg As H F\n1 2 2 14\ndirect\n0.000000 0.000000 0.000000 Hg\n0.630907 0.725534 0.724758 As\n0.369093 0.274466 0.275242 As\n0.047493 0.387266 0.817320 H\n0.952507 0.612734 0.182680 H\n0.559941 0.485603 0.697076 F\n0.440059 0.514397 0.302924 F\n0.348530 0.858875 0.637866 F\n0.651470 0.141125 0.362134 F\n0.858409 0.725635 0.531810 F\n0.141591 0.274365 0.468190 F\n0.411249 0.735092 0.938007 F\n0.588751 0.264908 0.061993 F\n0.715474 0.960772 0.781508 F\n0.284526 0.039228 0.218492 F\n0.912097 0.597566 0.837747 F\n0.087903 0.402434 0.162253 F\n0.149046 0.242520 0.812161 F\n0.850954 0.757480 0.187839 F\n",
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"formula_full": "Hg1 As2 H2 F14",
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{
"id": "mp-720260",
"created_at": "2022-09-04T14:47:56.466133Z",
"structure_string": "Mg1 P1 H1 O9\n1.0\n3.730704 -3.903940 0.000000\n3.730704 3.903940 0.000000\n-0.354516 0.000000 5.388248\nMg P H O\n1 1 1 9\ndirect\n0.980752 0.980752 0.980752 Mg\n0.519613 0.519613 0.519613 P\n0.361227 0.361227 0.361227 H\n0.478800 0.787119 0.456701 O\n0.787119 0.456701 0.478800 O\n0.456701 0.478800 0.787119 O\n0.957930 0.388972 0.043008 O\n0.388972 0.043008 0.957930 O\n0.043008 0.957930 0.388972 O\n0.912674 0.021543 0.571237 O\n0.021543 0.571237 0.912674 O\n0.571237 0.912674 0.021543 O\n",
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"volume": 156.95367869134634,
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"formula_full": "Mg1 P1 H1 O9",
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"formula_anonymous": "ABCD9",
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},
{
"id": "mp-1005666",
"created_at": "2022-09-04T14:47:57.954423Z",
"structure_string": "Sc6 Al6 C4 O10\n1.0\n1.638247 -2.837528 0.000000\n1.638247 2.837528 0.000000\n0.000000 0.000000 31.811934\nSc Al C O\n6 6 4 10\ndirect\n0.333333 0.666667 0.659079 Sc\n0.666667 0.333333 0.159079 Sc\n0.666667 0.333333 0.340921 Sc\n0.333333 0.666667 0.840921 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.431455 Al\n0.666667 0.333333 0.931455 Al\n0.666667 0.333333 0.568545 Al\n0.333333 0.666667 0.068545 Al\n0.666667 0.333333 0.454143 C\n0.333333 0.666667 0.954143 C\n0.333333 0.666667 0.545857 C\n0.666667 0.333333 0.045857 C\n0.333333 0.666667 0.373008 O\n0.666667 0.333333 0.873008 O\n0.666667 0.333333 0.626992 O\n0.333333 0.666667 0.126992 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n0.000000 0.000000 0.809086 O\n0.000000 0.000000 0.309086 O\n0.000000 0.000000 0.190914 O\n0.000000 0.000000 0.690914 O\n",
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"formula_full": "Sc6 Al6 C4 O10",
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{
"id": "mp-1210412",
"created_at": "2022-09-04T14:47:45.995429Z",
"structure_string": "Na2 Zr1 Si6 O19\n1.0\n5.272802 5.434198 0.000000\n-5.272802 5.434198 0.000000\n0.000000 0.594300 7.480485\nNa Zr Si O\n2 1 6 19\ndirect\n0.494316 0.009578 0.001802 Na\n0.990422 0.505684 0.998198 Na\n0.001664 0.998336 0.000000 Zr\n0.295300 0.739783 0.284781 Si\n0.260217 0.704700 0.715219 Si\n0.715539 0.705493 0.279491 Si\n0.294507 0.284461 0.720509 Si\n0.739685 0.278215 0.289547 Si\n0.721785 0.260315 0.710453 Si\n0.837754 0.809546 0.127779 O\n0.190454 0.162246 0.872221 O\n0.015055 0.984945 0.500000 O\n0.900348 0.193433 0.166931 O\n0.806567 0.099652 0.833069 O\n0.198966 0.905620 0.179081 O\n0.094380 0.801034 0.820919 O\n0.770055 0.229945 0.500000 O\n0.554611 0.201711 0.228434 O\n0.798289 0.445389 0.771566 O\n0.260126 0.739874 0.500000 O\n0.748172 0.493456 0.254119 O\n0.506544 0.251828 0.745881 O\n0.428372 0.788097 0.804050 O\n0.211903 0.571628 0.195950 O\n0.508495 0.756504 0.240724 O\n0.243496 0.491505 0.759276 O\n0.751821 0.753840 0.485601 O\n0.246160 0.248179 0.514399 O\n",
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{
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"structure_string": "Li3 V3 Fe2 O10\n1.0\n5.134962 0.000000 0.000000\n1.032607 5.117154 0.000000\n2.440033 2.012581 7.308348\nLi V Fe O\n3 3 2 10\ndirect\n0.188814 0.482259 0.592645 Li\n0.500000 0.000000 0.500000 Li\n0.811186 0.517741 0.407355 Li\n0.000000 0.500000 0.000000 V\n0.312682 0.996664 0.886942 V\n0.687318 0.003336 0.113058 V\n0.100683 0.003739 0.311958 Fe\n0.899317 0.996261 0.688042 Fe\n0.041793 0.782807 0.132077 O\n0.332334 0.211960 0.051747 O\n0.116182 0.224165 0.471002 O\n0.214822 0.747442 0.778113 O\n0.484297 0.806471 0.321459 O\n0.515703 0.193529 0.678541 O\n0.785178 0.252558 0.221887 O\n0.883818 0.775835 0.528998 O\n0.667666 0.788040 0.948253 O\n0.958207 0.217193 0.867923 O\n",
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{
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"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.027481 0.000000 0.000000\n1.768291 7.002027 0.000000\n1.853523 2.872328 8.535442\nRb Ta Ge S\n2 2 2 10\ndirect\n0.592840 0.359144 0.310336 Rb\n0.407160 0.640856 0.689664 Rb\n0.240514 0.027842 0.004270 Ta\n0.759486 0.972158 0.995730 Ta\n0.977843 0.705924 0.376439 Ge\n0.022157 0.294076 0.623561 Ge\n0.066815 0.753961 0.009013 S\n0.441197 0.227591 0.029962 S\n0.690178 0.870284 0.292935 S\n0.218405 0.880691 0.295311 S\n0.068669 0.390232 0.356135 S\n0.931331 0.609768 0.643865 S\n0.781595 0.119309 0.704689 S\n0.309822 0.129716 0.707065 S\n0.558803 0.772409 0.970038 S\n0.933185 0.246039 0.990987 S\n",
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{
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"structure_string": "Mg4 Ni2 W2 O12\n1.0\n5.220444 0.000000 0.000000\n0.000000 5.011549 0.000000\n0.000000 4.876654 8.300615\nMg Ni W O\n4 2 2 12\ndirect\n0.054934 0.294470 0.734586 Mg\n0.554934 0.705530 0.765414 Mg\n0.945066 0.705530 0.265414 Mg\n0.445066 0.294470 0.234586 Mg\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.293359 0.707297 0.602370 O\n0.793359 0.292703 0.897630 O\n0.706641 0.292703 0.397630 O\n0.206641 0.707297 0.102370 O\n0.198723 0.365093 0.443063 O\n0.698723 0.634907 0.056937 O\n0.801277 0.634907 0.556937 O\n0.301277 0.365093 0.943063 O\n0.404270 0.051297 0.793055 O\n0.904270 0.948703 0.706945 O\n0.095730 0.051297 0.293055 O\n0.595730 0.948703 0.206945 O\n",
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{
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"structure_string": "Nb4 Ni8 B4 O24\n1.0\n4.539391 0.000000 0.000000\n0.000000 8.732151 0.000000\n0.000000 0.000000 10.216978\nNb Ni B O\n4 8 4 24\ndirect\n0.524937 0.750000 0.419813 Nb\n0.024937 0.250000 0.080187 Nb\n0.475063 0.250000 0.580187 Nb\n0.975063 0.750000 0.919813 Nb\n0.519751 0.929932 0.135959 Ni\n0.019751 0.070068 0.364041 Ni\n0.480249 0.429932 0.864041 Ni\n0.980249 0.570068 0.635959 Ni\n0.019751 0.429932 0.364041 Ni\n0.519751 0.570068 0.135959 Ni\n0.980249 0.929932 0.635959 Ni\n0.480249 0.070068 0.864041 Ni\n0.409988 0.750000 0.726286 B\n0.909988 0.250000 0.773714 B\n0.590012 0.250000 0.273714 B\n0.090012 0.750000 0.226286 B\n0.240020 0.083212 0.538478 O\n0.740020 0.916788 0.961522 O\n0.759980 0.583212 0.461522 O\n0.259980 0.416788 0.038478 O\n0.759980 0.916788 0.461522 O\n0.259980 0.083212 0.038478 O\n0.240020 0.416788 0.538478 O\n0.740020 0.583212 0.961522 O\n0.771389 0.750000 0.227054 O\n0.271389 0.250000 0.272946 O\n0.228611 0.250000 0.772946 O\n0.728611 0.750000 0.727054 O\n0.216071 0.750000 0.085476 O\n0.716071 0.250000 0.414524 O\n0.783929 0.250000 0.914524 O\n0.283929 0.750000 0.585476 O\n0.238787 0.616004 0.291564 O\n0.738787 0.383996 0.208436 O\n0.761213 0.116004 0.708436 O\n0.261213 0.883996 0.791564 O\n0.761213 0.383996 0.708436 O\n0.261213 0.616004 0.791564 O\n0.238787 0.883996 0.291564 O\n0.738787 0.116004 0.208436 O\n",
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"elements": [
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"chemical_system": "B-Nb-Ni-O",
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"formula_full": "Nb4 Ni8 B4 O24",
"formula_reduced": "NbNi2BO6",
"formula_anonymous": "ABC2D6",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -287.16647508,
"band_gap": 2.4549000000000003,
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"total_magnetization": 16.0001698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.833000Z",
"spacegroup": 62
},
{
"id": "mp-1032293",
"created_at": "2022-09-04T14:47:55.877425Z",
"structure_string": "Sr1 Mg6 Co1 O8\n1.0\n8.673820 0.000000 0.000000\n0.000000 4.500254 0.000000\n0.000000 0.000000 4.500254\nSr Mg Co O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237972 0.000000 0.500000 Mg\n0.762028 0.000000 0.500000 Mg\n0.237972 0.500000 0.000000 Mg\n0.762028 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.227305 0.000000 0.000000 O\n0.772695 0.000000 0.000000 O\n0.248700 0.500000 0.500000 O\n0.751300 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mg-O-Sr",
"density": 3.973791043857866,
"density_atomic": 0.09108262197997821,
"volume": 175.66468391212015,
"volume_molar": 6.611734081748094,
"formula_full": "Sr1 Mg6 Co1 O8",
"formula_reduced": "SrMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -99.57909667,
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"energy_uncorrected": -92.44509667,
"band_gap": 2.8924,
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"is_magnetic": true,
"total_magnetization": 2.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.499000Z",
"spacegroup": 123
}
]
}