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{
"id": "mp-1103766",
"created_at": "2022-09-04T14:44:56.682165Z",
"structure_string": "Dy2 W2 Cl2 O8\n1.0\n4.955193 3.685271 -1.566537\n4.955193 -3.685271 -1.566537\n0.007572 0.000000 -6.982023\nDy W Cl O\n2 2 2 8\ndirect\n0.777451 0.777451 0.118707 Dy\n0.222549 0.222549 0.881293 Dy\n0.636749 0.636749 0.733992 W\n0.363251 0.363251 0.266008 W\n0.988484 0.988484 0.771525 Cl\n0.011516 0.011516 0.228475 Cl\n0.545595 0.545595 0.195013 O\n0.454405 0.454405 0.804987 O\n0.703608 0.703608 0.464932 O\n0.296392 0.296392 0.535068 O\n0.108544 0.492497 0.154229 O\n0.492497 0.108544 0.154229 O\n0.891456 0.507503 0.845771 O\n0.507503 0.891456 0.845771 O\n",
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{
"id": "mp-1103771",
"created_at": "2022-09-04T14:42:15.017834Z",
"structure_string": "Ba2 Li4 Mn2 V4 O16\n1.0\n-2.674715 -4.635085 0.000750\n-5.357928 0.006102 -7.402246\n2.675281 -4.634218 -7.395748\nBa Li Mn V O\n2 4 2 4 16\ndirect\n0.750186 0.250086 0.249791 Ba\n0.249956 0.750113 0.749889 Ba\n0.618609 0.714405 0.048124 Li\n0.118742 0.214406 0.548075 Li\n0.381229 0.285615 0.951931 Li\n0.881313 0.785614 0.451881 Li\n0.500920 0.499713 0.500182 Mn\n0.999560 0.000026 0.999823 Mn\n0.126665 0.539702 0.207049 V\n0.626591 0.039688 0.707027 V\n0.873388 0.460338 0.793004 V\n0.373284 0.960281 0.292999 V\n0.243798 0.423295 0.090188 O\n0.743768 0.923289 0.590211 O\n0.756211 0.576719 0.909801 O\n0.256169 0.076722 0.409853 O\n0.774539 0.262117 0.922452 O\n0.274620 0.762082 0.422481 O\n0.220518 0.441638 0.742842 O\n0.720412 0.941626 0.242897 O\n0.728588 0.574745 0.609876 O\n0.228495 0.074683 0.109930 O\n0.225202 0.737927 0.077499 O\n0.725466 0.237842 0.577588 O\n0.779456 0.558365 0.257172 O\n0.279424 0.058372 0.757181 O\n0.271498 0.425324 0.390115 O\n0.771391 0.925267 0.890138 O\n",
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"density": 3.941945352869961,
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"volume": 367.3500713647367,
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"formula_full": "Ba2 Li4 Mn2 V4 O16",
"formula_reduced": "BaLi2MnV2O8",
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"energy": -218.30379047,
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"spacegroup": 147
},
{
"id": "mp-1103775",
"created_at": "2022-09-04T14:44:55.781150Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-5.986431 0.000000 0.000000\n0.000000 -5.960951 0.000000\n2.993215 2.980475 5.638820\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.429172 0.679172 0.858344 V\n0.570828 0.320828 0.141656 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.668914 0.632405 0.337828 O\n0.331086 0.367595 0.662172 O\n0.331086 0.794577 0.662172 O\n0.668914 0.205423 0.337828 O\n0.226107 0.267358 0.034716 O\n0.191391 0.732642 0.965284 O\n0.773893 0.732642 0.965284 O\n0.808609 0.267358 0.034716 O\n",
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"elements": [
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"density_atomic": 0.06957548961084017,
"volume": 201.22028717737888,
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"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
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"energy": -94.3792817,
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{
"id": "mp-1103776",
"created_at": "2022-09-04T14:44:14.651207Z",
"structure_string": "Yb4 Fe2 C8\n1.0\n-2.498959 3.740007 5.058914\n2.498959 -3.740007 5.058914\n2.498959 3.740007 -5.058914\nYb Fe C\n4 2 8\ndirect\n0.188549 0.355034 0.833515 Yb\n0.811451 0.644966 0.166485 Yb\n0.521518 0.855034 0.666485 Yb\n0.478482 0.144966 0.333515 Yb\n0.000000 0.250000 0.250000 Fe\n0.000000 0.750000 0.750000 Fe\n0.796050 0.128098 0.667953 C\n0.203950 0.871902 0.332047 C\n0.460145 0.628098 0.832047 C\n0.539855 0.371902 0.167953 C\n0.910736 0.079783 0.830953 C\n0.089264 0.920217 0.169047 C\n0.248830 0.579783 0.669047 C\n0.751170 0.420217 0.330953 C\n",
"nsites": 14,
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"elements": [
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"density": 7.9015391424932355,
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"formula_full": "Yb4 Fe2 C8",
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"spacegroup": 72
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{
"id": "mp-1103777",
"created_at": "2022-09-04T14:40:10.545700Z",
"structure_string": "K1 Ir4 O8\n1.0\n0.000000 0.000000 3.213404\n-5.044023 5.044023 1.606702\n-5.044023 -5.044023 1.606702\nK Ir O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 K\n0.833816 0.517467 0.814901 Ir\n0.166184 0.482533 0.185099 Ir\n0.351283 0.814901 0.482533 Ir\n0.648717 0.185099 0.517467 Ir\n0.453239 0.387091 0.706432 O\n0.546761 0.612909 0.293568 O\n0.840329 0.706432 0.612909 O\n0.159671 0.293568 0.387091 O\n0.202571 0.647383 0.947475 O\n0.797429 0.352617 0.052525 O\n0.849954 0.947475 0.352617 O\n0.150046 0.052525 0.647383 O\n",
"nsites": 13,
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"density": 9.5051207891283,
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"volume": 163.5119289973872,
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"formula_full": "K1 Ir4 O8",
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"formula_anonymous": "AB4C8",
"energy": -92.71123743,
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"spacegroup": 87
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{
"id": "mp-1103778",
"created_at": "2022-09-04T14:46:11.618444Z",
"structure_string": "Ho2 W2 Cl2 O8\n1.0\n4.931547 3.662152 -1.575219\n4.931547 -3.662152 -1.575219\n0.015314 0.000000 -6.971261\nHo W Cl O\n2 2 2 8\ndirect\n0.777539 0.777539 0.117810 Ho\n0.222461 0.222461 0.882190 Ho\n0.636892 0.636892 0.733456 W\n0.363108 0.363108 0.266544 W\n0.988906 0.988906 0.770623 Cl\n0.011094 0.011094 0.229377 Cl\n0.704120 0.704120 0.463733 O\n0.295880 0.295880 0.536267 O\n0.546262 0.546262 0.193574 O\n0.453738 0.453738 0.806426 O\n0.106257 0.492102 0.155256 O\n0.492102 0.106257 0.155256 O\n0.893743 0.507898 0.844744 O\n0.507898 0.893743 0.844744 O\n",
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"density": 5.915823043439742,
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"formula_full": "Ho2 W2 Cl2 O8",
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{
"id": "mp-1103784",
"created_at": "2022-09-04T14:44:01.601296Z",
"structure_string": "Tb2 Ni8 As4\n1.0\n7.252468 0.000000 0.000000\n0.000000 7.252468 0.000000\n0.000000 0.000000 3.775438\nTb Ni As\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.589116 0.153731 0.500000 Ni\n0.410884 0.846269 0.500000 Ni\n0.089116 0.346269 0.000000 Ni\n0.910884 0.653731 0.000000 Ni\n0.153731 0.589116 0.500000 Ni\n0.846269 0.410884 0.500000 Ni\n0.346269 0.089116 0.000000 Ni\n0.653731 0.910884 0.000000 Ni\n0.717222 0.717222 0.500000 As\n0.282778 0.282778 0.500000 As\n0.217222 0.782778 0.000000 As\n0.782778 0.217222 0.000000 As\n",
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"density": 9.090197850237846,
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"formula_full": "Tb2 Ni8 As4",
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{
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"structure_string": "Pr3 Al11\n1.0\n-2.187684 5.057916 6.527230\n2.187684 -5.057916 6.527230\n2.187684 5.057916 -6.527230\nPr Al\n3 11\ndirect\n0.000000 0.000000 0.000000 Pr\n0.317450 0.317450 0.000000 Pr\n0.682550 0.682550 0.000000 Pr\n0.500000 0.000000 0.500000 Al\n0.283662 0.500000 0.783662 Al\n0.716338 0.500000 0.216338 Al\n0.964748 0.334171 0.630577 Al\n0.035252 0.665829 0.369423 Al\n0.703594 0.334171 0.369423 Al\n0.296406 0.665829 0.630577 Al\n0.863192 0.137280 0.725912 Al\n0.136808 0.862720 0.274088 Al\n0.411368 0.137280 0.274088 Al\n0.588632 0.862720 0.725912 Al\n",
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"formula_full": "Pr3 Al11",
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"energy": -60.82160521,
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{
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"structure_string": "Si7 Ni4 Au2\n1.0\n1.893268 6.431250 0.000000\n-1.893268 6.431250 0.000000\n0.000000 2.718375 7.520432\nSi Ni Au\n7 4 2\ndirect\n0.164950 0.164950 0.576131 Si\n0.835050 0.835050 0.423869 Si\n0.494975 0.494975 0.334827 Si\n0.505025 0.505025 0.665173 Si\n0.154303 0.154303 0.241606 Si\n0.845697 0.845697 0.758394 Si\n0.500000 0.500000 0.000000 Si\n0.344719 0.344719 0.587522 Ni\n0.655281 0.655281 0.412478 Ni\n0.005429 0.005429 0.831889 Ni\n0.994571 0.994571 0.168111 Ni\n0.193706 0.193706 0.906705 Au\n0.806294 0.806294 0.093295 Au\n",
"nsites": 13,
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"elements": [
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"volume": 183.1387607009688,
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"formula_full": "Si7 Ni4 Au2",
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{
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"created_at": "2022-09-04T14:48:25.015568Z",
"structure_string": "Sr2 Ni4 P8\n1.0\n0.000000 4.779450 9.479878\n2.597067 0.000000 9.479878\n2.597067 4.779450 0.000000\nSr Ni P\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Sr\n0.619619 0.619619 0.380381 Ni\n0.380381 0.380381 0.619619 Ni\n0.630381 0.630381 0.869619 Ni\n0.869619 0.869619 0.630381 Ni\n0.810472 0.302517 0.575460 P\n0.311551 0.575460 0.302517 P\n0.575460 0.311551 0.810472 P\n0.302517 0.810472 0.311551 P\n0.439528 0.947483 0.674540 P\n0.938449 0.674540 0.947483 P\n0.674540 0.938449 0.439528 P\n0.947483 0.439528 0.938449 P\n",
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{
"id": "mp-1103791",
"created_at": "2022-09-04T14:40:22.269070Z",
"structure_string": "Ho4 Mg2 Se8\n1.0\n0.000000 5.834849 5.834849\n5.834849 0.000000 5.834849\n5.834849 5.834849 0.000000\nHo Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Ho\n0.625000 0.125000 0.625000 Ho\n0.625000 0.625000 0.125000 Ho\n0.625000 0.625000 0.625000 Ho\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.860222 0.379926 0.379926 Se\n0.379926 0.860222 0.379926 Se\n0.379926 0.379926 0.860222 Se\n0.379926 0.379926 0.379926 Se\n0.389778 0.870074 0.870074 Se\n0.870074 0.389778 0.870074 Se\n0.870074 0.870074 0.389778 Se\n0.870074 0.870074 0.870074 Se\n",
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{
"id": "mp-1103792",
"created_at": "2022-09-04T14:39:43.392578Z",
"structure_string": "Nb4 O4 F6\n1.0\n5.264284 0.000000 0.000000\n-0.028019 5.799364 0.000000\n-2.452973 -2.198109 6.207462\nNb O F\n4 4 6\ndirect\n0.411194 0.314355 0.320372 Nb\n0.588806 0.685645 0.679628 Nb\n0.077699 0.186699 0.679228 Nb\n0.922301 0.813301 0.320772 Nb\n0.246431 0.640726 0.402166 O\n0.753569 0.359274 0.597834 O\n0.162346 0.139228 0.402607 O\n0.837654 0.860772 0.597393 O\n0.115898 0.248857 0.003203 F\n0.884102 0.751143 0.996797 F\n0.565421 0.975669 0.212215 F\n0.434579 0.024331 0.787785 F\n0.662582 0.472628 0.206142 F\n0.337418 0.527372 0.793858 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 4.815848003429037,
"density_atomic": 0.07387445449526472,
"volume": 189.5107056377301,
"volume_molar": 8.15185817769526,
"formula_full": "Nb4 O4 F6",
"formula_reduced": "Nb2O2F3",
"formula_anonymous": "A2B2C3",
"energy": -114.50509939,
"energy_per_atom": -8.178935670714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.98509939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9961286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.812000Z",
"spacegroup": 2
}
]
}