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{
"id": "mp-1207028",
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{
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"structure_string": "Li8 Fe4 Te4 O24\n1.0\n-2.969768 -4.486890 0.008820\n-5.511445 3.002711 -4.221946\n4.858374 -3.261932 -8.336333\nLi Fe Te O\n8 4 4 24\ndirect\n0.926635 0.216368 0.248833 Li\n0.425391 0.716158 0.498399 Li\n0.926690 0.216034 0.748716 Li\n0.425352 0.716116 0.998410 Li\n0.412971 0.205676 0.501710 Li\n0.914454 0.706041 0.751394 Li\n0.413133 0.205687 0.001718 Li\n0.914254 0.705721 0.251183 Li\n0.495035 0.495381 0.249373 Fe\n0.994837 0.995696 0.998686 Fe\n0.994927 0.995831 0.498616 Fe\n0.495214 0.495291 0.749357 Fe\n0.998114 0.498193 0.500193 Te\n0.497812 0.998642 0.749861 Te\n0.998041 0.498100 0.000102 Te\n0.497763 0.998613 0.249873 Te\n0.520074 0.243237 0.311820 O\n0.020231 0.743091 0.561627 O\n0.520091 0.243275 0.811901 O\n0.020228 0.743079 0.061509 O\n0.700016 0.078800 0.101388 O\n0.200740 0.577166 0.351214 O\n0.700116 0.078944 0.601418 O\n0.200960 0.577182 0.851127 O\n0.322832 0.445647 0.587454 O\n0.822497 0.945716 0.837164 O\n0.322805 0.445739 0.087467 O\n0.822378 0.945512 0.337201 O\n0.199697 0.073653 0.153898 O\n0.700066 0.574281 0.403923 O\n0.199888 0.073689 0.653844 O\n0.700209 0.574433 0.903816 O\n0.829850 0.448677 0.662326 O\n0.329775 0.948583 0.911814 O\n0.829790 0.448838 0.162260 O\n0.329697 0.948544 0.411787 O\n0.023031 0.258850 0.434893 O\n0.523326 0.759182 0.684414 O\n0.023135 0.258833 0.934836 O\n0.523142 0.759106 0.184468 O\n",
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{
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"structure_string": "Pr3 Al3 Cu3\n1.0\n3.610190 -6.253033 0.000000\n3.610190 6.253033 0.000000\n0.000000 0.000000 4.850249\nPr Al Cu\n3 3 3\ndirect\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.217753 0.000000 0.500000 Al\n0.000000 0.217753 0.500000 Al\n0.782247 0.782247 0.500000 Al\n0.566758 0.000000 0.000000 Cu\n0.000000 0.566758 0.000000 Cu\n0.433242 0.433242 0.000000 Cu\n",
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{
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"structure_string": "Ta50 N50\n1.0\n11.202568 -0.237115 0.030871\n-0.240937 11.054034 0.655467\n0.029031 0.652278 10.957729\nTa N\n50 50\ndirect\n0.698669 0.628360 0.100804 Ta\n0.237999 0.868566 0.124124 Ta\n0.452571 0.595821 0.206316 Ta\n0.977666 0.881932 0.212085 Ta\n0.139485 0.793915 0.896059 Ta\n0.985485 0.586021 0.078604 Ta\n0.266672 0.064831 0.404095 Ta\n0.272112 0.158036 0.112534 Ta\n0.808655 0.068615 0.891603 Ta\n0.896430 0.971083 0.437101 Ta\n0.091262 0.069681 0.956632 Ta\n0.093423 0.789349 0.462808 Ta\n0.958056 0.783797 0.698596 Ta\n0.458209 0.496388 0.751802 Ta\n0.669286 0.363094 0.724583 Ta\n0.274706 0.338253 0.284437 Ta\n0.810696 0.430157 0.233831 Ta\n0.609727 0.870386 0.987767 Ta\n0.461681 0.165154 0.557604 Ta\n0.077499 0.344520 0.101975 Ta\n0.640002 0.995086 0.417512 Ta\n0.248257 0.564639 0.040445 Ta\n0.504058 0.943240 0.708909 Ta\n0.369727 0.720053 0.832523 Ta\n0.243147 0.875771 0.651840 Ta\n0.843732 0.340904 0.984860 Ta\n0.056049 0.166375 0.309473 Ta\n0.205233 0.643495 0.292954 Ta\n0.133949 0.283677 0.543184 Ta\n0.486105 0.020610 0.188283 Ta\n0.031684 0.435913 0.346391 Ta\n0.799218 0.613209 0.838142 Ta\n0.751945 0.939083 0.664453 Ta\n0.645315 0.748825 0.322953 Ta\n0.542193 0.252218 0.296963 Ta\n0.397157 0.419206 0.494269 Ta\n0.621447 0.211768 0.007499 Ta\n0.893216 0.669043 0.324785 Ta\n0.894500 0.829030 0.966330 Ta\n0.600930 0.705941 0.657634 Ta\n0.366985 0.248163 0.787665 Ta\n0.940325 0.306127 0.716257 Ta\n0.805177 0.166160 0.228203 Ta\n0.443118 0.396084 0.033992 Ta\n0.045047 0.541258 0.790635 Ta\n0.414903 0.749410 0.467166 Ta\n0.851490 0.244333 0.475155 Ta\n0.173502 0.552754 0.555422 Ta\n0.029686 0.043305 0.671642 Ta\n0.328110 0.993236 0.887359 Ta\n0.101245 0.687636 0.644448 N\n0.791029 0.334206 0.605790 N\n0.886021 0.446760 0.811840 N\n0.268912 0.354061 0.086785 N\n0.592718 0.033564 0.029491 N\n0.974912 0.153429 0.822943 N\n0.138183 0.820373 0.279066 N\n0.133762 0.504193 0.196548 N\n0.371781 0.538333 0.902436 N\n0.092772 0.097182 0.492308 N\n0.646557 0.536767 0.754960 N\n0.463218 0.210481 0.124800 N\n0.736506 0.239919 0.850425 N\n0.301150 0.005546 0.240146 N\n0.448621 0.104662 0.766288 N\n0.040596 0.605250 0.418050 N\n0.510237 0.330862 0.880691 N\n0.415463 0.783064 0.650020 N\n0.089577 0.412600 0.669919 N\n0.373710 0.224856 0.398431 N\n0.459495 0.419277 0.306318 N\n0.730813 0.587582 0.287771 N\n0.066173 0.892914 0.037277 N\n0.813991 0.506308 0.035726 N\n0.173662 0.984143 0.788323 N\n0.344356 0.541399 0.613374 N\n0.098488 0.487219 0.960096 N\n0.666275 0.981299 0.812472 N\n0.073843 0.152968 0.111930 N\n0.255593 0.170091 0.913939 N\n0.606355 0.053230 0.575078 N\n0.570629 0.752488 0.149163 N\n0.980409 0.688333 0.888510 N\n0.321739 0.709067 0.136483 N\n0.354428 0.013983 0.572044 N\n0.898260 0.931944 0.790758 N\n0.776061 0.749309 0.687235 N\n0.461276 0.853905 0.894204 N\n0.583705 0.677715 0.488900 N\n0.523239 0.350401 0.620674 N\n0.792349 0.854708 0.343096 N\n0.643887 0.093980 0.249586 N\n0.566143 0.509064 0.090446 N\n0.809670 0.155883 0.050556 N\n0.303348 0.271498 0.614369 N\n0.724365 0.296751 0.346247 N\n0.862642 0.083915 0.578825 N\n0.368958 0.609505 0.375018 N\n0.725353 0.740425 0.938823 N\n0.506672 0.883039 0.350761 N\n",
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{
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"structure_string": "Ba2 Mg1 Zn1\n1.0\n-6.715351 6.753879 9.569154\n6.715351 -6.753879 9.569154\n6.715351 6.753879 -9.569154\nBa Mg Zn\n2 1 1\ndirect\n0.000000 0.266732 0.266732 Ba\n0.000000 0.733268 0.733268 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n",
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{
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"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.009230 -5.971456 -0.003501\n4.821051 -2.978403 -1.812560\n5.440366 -3.004223 5.507764\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.112902 0.299037 0.476656 Ba\n0.822283 0.680048 0.692252 Li\n0.537161 0.181299 0.745243 V\n0.453321 0.833559 0.255107 V\n0.991908 0.021911 0.994336 Ni\n0.990372 0.503701 0.012916 Ni\n0.495021 0.504572 0.010243 Ni\n0.258041 0.744859 0.737105 H\n0.765142 0.174637 0.292267 H\n0.170084 0.317672 0.805704 O\n0.708252 0.318504 0.803756 O\n0.799407 0.710411 0.201960 O\n0.285647 0.712335 0.198535 O\n0.659646 0.792555 0.891797 O\n0.318584 0.209117 0.153495 O\n0.366964 0.758473 0.493387 O\n0.668074 0.133027 0.530073 O\n0.191621 0.756789 0.861128 O\n0.801404 0.243328 0.152374 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:47:55.144308Z",
"structure_string": "Li2 Co6 O12\n1.0\n4.286019 -2.474503 -0.026008\n2.806365 3.263811 5.006989\n-1.423550 -4.062639 5.007490\nLi Co O\n2 6 12\ndirect\n0.991047 0.333617 0.667022 Li\n0.508950 0.832906 0.166454 Li\n0.750001 0.083368 0.416633 Co\n0.249999 0.583333 0.916667 Co\n0.250020 0.250474 0.249546 Co\n0.749974 0.749702 0.750276 Co\n0.750025 0.416978 0.083046 Co\n0.249987 0.916146 0.583834 Co\n0.651355 0.479048 0.812420 O\n0.117645 0.990130 0.323470 O\n0.848643 0.687656 0.020877 O\n0.382356 0.176516 0.509885 O\n0.394219 0.844274 0.846288 O\n0.887726 0.343230 0.351291 O\n0.105768 0.322432 0.987023 O\n0.612205 0.823483 0.482019 O\n0.105697 0.653663 0.655707 O\n0.612322 0.148707 0.156807 O\n0.394317 0.513027 0.177588 O\n0.887747 0.017982 0.676479 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.427739969899861,
"density_atomic": 0.09531979962045348,
"volume": 209.8199962613901,
"volume_molar": 6.317827758743824,
"formula_full": "Li2 Co6 O12",
"formula_reduced": "Li(CoO2)3",
"formula_anonymous": "AB3C6",
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"energy_per_atom": -6.6487011659999995,
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"formation_energy": null,
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"energy_uncorrected": -114.90202331999998,
"band_gap": 1.0357999999999998,
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"updated_at": "2021-11-28T01:38:18.364000Z",
"spacegroup": 12
},
{
"id": "mp-1044864",
"created_at": "2022-09-04T14:47:56.279449Z",
"structure_string": "Al4 Cr13 Si2 Sb2 O28\n1.0\n11.762593 2.878213 0.000000\n-11.762593 2.878213 0.000000\n0.000000 1.697237 8.523352\nAl Cr Si Sb O\n4 13 2 2 28\ndirect\n0.071721 0.509880 0.665197 Al\n0.490120 0.928279 0.334803 Al\n0.928279 0.490120 0.334803 Al\n0.509880 0.071721 0.665197 Al\n0.894497 0.606025 0.636754 Cr\n0.668170 0.806635 0.349719 Cr\n0.393975 0.105503 0.363246 Cr\n0.105503 0.393975 0.363246 Cr\n0.331830 0.193365 0.650281 Cr\n0.284961 0.715039 0.000000 Cr\n0.193365 0.331830 0.650281 Cr\n0.000000 0.000000 0.000000 Cr\n0.426384 0.573616 0.000000 Cr\n0.806635 0.668170 0.349719 Cr\n0.606025 0.894497 0.636754 Cr\n0.573616 0.426384 0.000000 Cr\n0.715039 0.284961 0.000000 Cr\n0.236660 0.236660 0.320824 Si\n0.763340 0.763340 0.679176 Si\n0.859853 0.140147 0.000000 Sb\n0.140147 0.859853 0.000000 Sb\n0.663029 0.968808 0.393134 O\n0.171541 0.624081 0.374088 O\n0.951114 0.951114 0.335572 O\n0.354498 0.354498 0.130869 O\n0.828459 0.375919 0.625912 O\n0.336971 0.031192 0.606866 O\n0.995764 0.554992 0.121347 O\n0.004236 0.445008 0.878653 O\n0.645502 0.645502 0.869131 O\n0.147517 0.287120 0.891299 O\n0.261835 0.380680 0.401206 O\n0.031192 0.336971 0.606866 O\n0.445008 0.004236 0.878653 O\n0.712880 0.852483 0.108701 O\n0.619320 0.738165 0.598794 O\n0.048886 0.048886 0.664428 O\n0.287120 0.147517 0.891299 O\n0.852483 0.712880 0.108701 O\n0.554992 0.995764 0.121347 O\n0.188194 0.473204 0.121922 O\n0.811806 0.526796 0.878078 O\n0.380680 0.261835 0.401206 O\n0.473204 0.188194 0.121922 O\n0.624081 0.171541 0.374088 O\n0.738165 0.619320 0.598794 O\n0.526796 0.811806 0.878078 O\n0.968808 0.663029 0.393134 O\n0.375919 0.828459 0.625912 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
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"Cr",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-Cr-O-Sb-Si",
"density": 4.40670276866139,
"density_atomic": 0.08490429483440216,
"volume": 577.1203929738759,
"volume_molar": 7.092857636643258,
"formula_full": "Al4 Cr13 Si2 Sb2 O28",
"formula_reduced": "Al4Cr13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -416.03040799,
"energy_per_atom": -8.490416489591837,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.80740799,
"band_gap": 0.6445999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9985402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.943000Z",
"spacegroup": 12
},
{
"id": "mp-1174032",
"created_at": "2022-09-04T14:47:57.399955Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.939370 0.000000 0.000000\n0.000000 5.044631 0.000000\n0.000000 2.020298 9.560380\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.732167 0.751305 Li\n0.500000 0.002747 0.499375 Li\n0.000000 0.255023 0.252719 Li\n0.500000 0.495753 0.993554 Li\n0.500000 0.262352 0.753367 Li\n0.000000 0.011586 0.991930 Mn\n0.000000 0.493585 0.511662 Co\n0.500000 0.735539 0.251855 Co\n0.000000 0.169452 0.609099 O\n0.500000 0.387941 0.374516 O\n0.000000 0.648080 0.127792 O\n0.500000 0.889859 0.889309 O\n0.000000 0.353327 0.883787 O\n0.500000 0.625743 0.615490 O\n0.000000 0.836605 0.378105 O\n0.500000 0.100240 0.116136 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.929966111350977,
"density_atomic": 0.11286548867029114,
"volume": 141.76166858888175,
"volume_molar": 5.335679516341978,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.98316536,
"energy_per_atom": -6.373947835,
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"band_gap": 0.2892000000000001,
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"updated_at": "2021-11-28T01:38:20.383000Z",
"spacegroup": 6
}
]
}