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{
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{
"id": "mp-758438",
"created_at": "2022-09-04T14:46:13.223862Z",
"structure_string": "Li2 V6 O10 F6\n1.0\n5.542993 4.550169 0.000000\n-5.542993 4.550169 0.000000\n0.000000 0.125733 5.106938\nLi V O F\n2 6 10 6\ndirect\n0.830269 0.163449 0.745836 Li\n0.163449 0.830269 0.245836 Li\n0.824801 0.662221 0.716834 V\n0.662221 0.824801 0.216834 V\n0.330760 0.689887 0.720500 V\n0.689887 0.330760 0.220500 V\n0.332944 0.176069 0.789683 V\n0.176069 0.332944 0.289683 V\n0.576213 0.700110 0.903606 O\n0.700110 0.576213 0.403606 O\n0.314905 0.938093 0.881788 O\n0.789309 0.427871 0.927068 O\n0.938093 0.314905 0.381788 O\n0.427871 0.789309 0.427068 O\n0.062890 0.679022 0.624202 O\n0.679022 0.062890 0.124202 O\n0.303492 0.418850 0.602151 O\n0.418850 0.303492 0.102151 O\n0.808313 0.915369 0.560050 F\n0.915369 0.808313 0.060050 F\n0.577110 0.203405 0.586064 F\n0.203405 0.577110 0.086064 F\n0.081431 0.193217 0.942219 F\n0.193217 0.081431 0.442219 F\n",
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},
{
"id": "mp-1105028",
"created_at": "2022-09-04T14:46:06.335439Z",
"structure_string": "Ag2 Mo6 Se6\n1.0\n0.000000 0.000000 -4.531278\n-4.209500 -7.293990 0.000000\n-4.212085 7.295478 0.000000\nAg Mo Se\n2 6 6\ndirect\n0.750000 0.333441 0.666660 Ag\n0.250000 0.666559 0.333340 Ag\n0.750000 0.051441 0.847323 Mo\n0.750000 0.152777 0.204185 Mo\n0.750000 0.795762 0.948526 Mo\n0.250000 0.948559 0.152677 Mo\n0.250000 0.847223 0.795815 Mo\n0.250000 0.204238 0.051474 Mo\n0.750000 0.696605 0.601320 Se\n0.750000 0.398751 0.095434 Se\n0.750000 0.904639 0.303302 Se\n0.250000 0.303395 0.398680 Se\n0.250000 0.601249 0.904566 Se\n0.250000 0.095361 0.696698 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ag-Mo-Se",
"density": 7.546793353115897,
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"volume": 278.3710005667915,
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"formula_full": "Ag2 Mo6 Se6",
"formula_reduced": "Ag(MoSe)3",
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"spacegroup": 176
},
{
"id": "mp-1216733",
"created_at": "2022-09-04T14:46:06.337952Z",
"structure_string": "U3 As2 Se1\n1.0\n2.485561 -4.305118 0.000000\n2.485561 4.305118 0.000000\n0.000000 0.000000 6.110448\nU As Se\n3 2 1\ndirect\n0.000000 0.000000 0.500000 U\n0.666667 0.333333 0.829866 U\n0.333333 0.666667 0.170134 U\n0.666667 0.333333 0.331212 As\n0.333333 0.666667 0.668788 As\n0.000000 0.000000 0.000000 Se\n",
"nsites": 6,
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],
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"volume": 130.77132793016705,
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"formula_full": "U3 As2 Se1",
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"updated_at": "2021-11-28T01:37:20.545000Z",
"spacegroup": 164
},
{
"id": "mp-1113860",
"created_at": "2022-09-04T14:46:06.339876Z",
"structure_string": "Rb2 Nb1 Tl1 F6\n1.0\n0.000000 4.764592 4.764592\n4.764592 0.000000 4.764592\n4.764592 4.764592 0.000000\nRb Nb Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Tl\n0.778958 0.221042 0.221042 F\n0.221042 0.221042 0.778958 F\n0.221042 0.778958 0.778958 F\n0.221042 0.778958 0.221042 F\n0.778958 0.221042 0.778958 F\n0.778958 0.778958 0.221042 F\n",
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"volume": 216.32521661826996,
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"formula_full": "Rb2 Nb1 Tl1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -53.48655316,
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"spacegroup": 225
},
{
"id": "mp-1073083",
"created_at": "2022-09-04T14:46:06.341504Z",
"structure_string": "Mg4 Si6\n1.0\n1.931037 5.789684 0.000000\n-1.931037 5.789684 0.000000\n0.000000 2.650991 8.005965\nMg Si\n4 6\ndirect\n0.142261 0.142261 0.992435 Mg\n0.857739 0.857739 0.007565 Mg\n0.124508 0.124508 0.601114 Mg\n0.875492 0.875492 0.398886 Mg\n0.416910 0.416910 0.641484 Si\n0.232042 0.232042 0.262233 Si\n0.767958 0.767958 0.737767 Si\n0.583090 0.583090 0.358516 Si\n0.530472 0.530472 0.846361 Si\n0.469528 0.469528 0.153639 Si\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4649348740686885,
"density_atomic": 0.05586127722565263,
"volume": 179.01488287861412,
"volume_molar": 10.780528228299282,
"formula_full": "Mg4 Si6",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -37.33879373,
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"updated_at": "2021-11-28T01:37:15.095000Z",
"spacegroup": 12
},
{
"id": "mp-1224617",
"created_at": "2022-09-04T14:46:06.343562Z",
"structure_string": "K8 Zr3 Si12 Sn1 O40\n1.0\n7.246793 0.000000 0.000000\n-0.014835 10.339064 0.000000\n-0.012911 -0.069946 13.533135\nK Zr Si Sn O\n8 3 12 1 40\ndirect\n0.655917 0.219489 0.137779 K\n0.158302 0.280484 0.863107 K\n0.343370 0.720777 0.362646 K\n0.842222 0.774329 0.635559 K\n0.216971 0.433143 0.582452 K\n0.720360 0.069978 0.418668 K\n0.781297 0.929666 0.917536 K\n0.280348 0.568884 0.081350 K\n0.258688 0.054555 0.292383 Zr\n0.243539 0.945730 0.791113 Zr\n0.742160 0.553290 0.208659 Zr\n0.230606 0.033865 0.549287 Si\n0.731180 0.468576 0.454579 Si\n0.768272 0.527756 0.950273 Si\n0.270252 0.968971 0.048380 Si\n0.080134 0.632820 0.831007 Si\n0.584218 0.865806 0.166599 Si\n0.916899 0.137728 0.667994 Si\n0.416433 0.367170 0.334709 Si\n0.503796 0.177239 0.674457 Si\n0.001990 0.327392 0.327880 Si\n0.496085 0.668224 0.824321 Si\n0.997945 0.826921 0.172504 Si\n0.758509 0.444528 0.710063 Sn\n0.313127 0.724464 0.571934 O\n0.812746 0.776256 0.427955 O\n0.684100 0.219862 0.927783 O\n0.185610 0.275974 0.071913 O\n0.777992 0.512656 0.566169 O\n0.273879 0.989713 0.437708 O\n0.227969 0.012009 0.936494 O\n0.727660 0.485240 0.062227 O\n0.746336 0.410251 0.867003 O\n0.246250 0.084228 0.131889 O\n0.254397 0.917830 0.631502 O\n0.756871 0.582786 0.370414 O\n0.942855 0.292594 0.687494 O\n0.440866 0.212814 0.315837 O\n0.059660 0.787723 0.813707 O\n0.560221 0.711543 0.184730 O\n0.998536 0.550710 0.737712 O\n0.504033 0.949800 0.258611 O\n0.999714 0.053606 0.758826 O\n0.496393 0.450235 0.242745 O\n0.598424 0.607308 0.728410 O\n0.097618 0.890284 0.268078 O\n0.404965 0.111080 0.769035 O\n0.903405 0.389928 0.232347 O\n0.369016 0.156870 0.576826 O\n0.867457 0.345308 0.425678 O\n0.626765 0.648448 0.923412 O\n0.131662 0.846009 0.074412 O\n0.017331 0.090542 0.562757 O\n0.516078 0.415182 0.440109 O\n0.981289 0.585199 0.936100 O\n0.484093 0.913396 0.061493 O\n0.698369 0.101755 0.646330 O\n0.197185 0.403799 0.355766 O\n0.298957 0.593244 0.849781 O\n0.803032 0.902886 0.145051 O\n0.529907 0.332416 0.687181 O\n0.033569 0.173093 0.314461 O\n0.465639 0.822850 0.811681 O\n0.966533 0.672791 0.185133 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.75482230205056,
"density_atomic": 0.06311818180595767,
"volume": 1013.9709061448139,
"volume_molar": 9.54105550523253,
"formula_full": "K8 Zr3 Si12 Sn1 O40",
"formula_reduced": "K8Zr3Si12SnO40",
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"energy": -481.63374183,
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"spacegroup": 1
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{
"id": "mp-1209310",
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"structure_string": "Pr2 Si4 Ir6\n1.0\n-2.820208 3.633920 4.908358\n2.820208 -3.633920 4.908358\n2.820208 3.633920 -4.908358\nPr Si Ir\n2 4 6\ndirect\n0.250000 0.970711 0.720711 Pr\n0.750000 0.029289 0.279289 Pr\n0.079332 0.280605 0.201273 Si\n0.920668 0.719395 0.798727 Si\n0.420668 0.621941 0.201273 Si\n0.579332 0.378059 0.798727 Si\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.280799 0.000000 0.280799 Ir\n0.719201 0.000000 0.719201 Ir\n0.219201 0.500000 0.719201 Ir\n0.780799 0.500000 0.280799 Ir\n",
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"formula_full": "Pr2 Si4 Ir6",
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{
"id": "mp-1097588",
"created_at": "2022-09-04T14:46:06.351641Z",
"structure_string": "Zr2 Ir1 Au1\n1.0\n-5.148146 5.751564 8.057513\n5.148146 -5.751564 8.057513\n5.148146 5.751564 -8.057513\nZr Ir Au\n2 1 1\ndirect\n0.000000 0.226420 0.226420 Zr\n0.000000 0.773580 0.773580 Zr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Au\n",
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"formula_full": "Zr2 Ir1 Au1",
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{
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"structure_string": "Ti3 Sn3 O12\n1.0\n3.347236 4.594969 0.000000\n-3.347236 4.594969 0.000000\n0.000000 2.855724 6.876495\nTi Sn O\n3 3 12\ndirect\n0.676028 0.676028 0.314257 Ti\n0.654970 0.654970 0.819277 Ti\n0.994830 0.994830 0.000300 Ti\n0.336859 0.336859 0.166209 Sn\n0.332168 0.332168 0.671072 Sn\n0.998610 0.998610 0.501776 Sn\n0.633390 0.016170 0.677303 O\n0.966522 0.373429 0.339033 O\n0.093684 0.093684 0.715313 O\n0.447206 0.447206 0.366974 O\n0.770948 0.770948 0.044070 O\n0.899445 0.899445 0.288906 O\n0.571388 0.571388 0.628092 O\n0.220293 0.220293 0.974227 O\n0.373429 0.966522 0.339033 O\n0.704769 0.309292 0.988429 O\n0.016170 0.633390 0.677303 O\n0.309292 0.704769 0.988429 O\n",
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{
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"structure_string": "K1 Eu1 O2\n1.0\n6.336699 -1.793838 0.000000\n6.336699 1.793838 0.000000\n5.828887 0.000000 3.065239\nK Eu O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Eu\n0.230005 0.230005 0.230005 O\n0.769995 0.769995 0.769995 O\n",
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{
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"structure_string": "Dy1 Cu4 Pd1\n1.0\n0.000000 3.538877 3.538877\n3.538877 0.000000 3.538877\n3.538877 3.538877 0.000000\nDy Cu Pd\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Dy\n0.625861 0.625861 0.625861 Cu\n0.625861 0.625861 0.122417 Cu\n0.625861 0.122417 0.625861 Cu\n0.122417 0.625861 0.625861 Cu\n0.000000 0.000000 0.000000 Pd\n",
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"total_magnetization": 0.0014323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.996000Z",
"spacegroup": 216
},
{
"id": "mp-1017557",
"created_at": "2022-09-04T14:46:31.187128Z",
"structure_string": "Dy3 Al1 N1\n1.0\n4.773891 0.000000 0.000000\n0.000000 4.773891 0.000000\n0.000000 0.000000 4.773891\nDy Al N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Al",
"N"
],
"chemical_system": "Al-Dy-N",
"density": 8.066161772728227,
"density_atomic": 0.045957088594598655,
"volume": 108.79714431230639,
"volume_molar": 13.10383434669485,
"formula_full": "Dy3 Al1 N1",
"formula_reduced": "Dy3AlN",
"formula_anonymous": "ABC3",
"energy": -30.85250781,
"energy_per_atom": -6.170501562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.49150781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.525000Z",
"spacegroup": 221
}
]
}