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{
"id": "mp-1110989",
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{
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{
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"structure_string": "Hf1 Ta2 N3\n1.0\n2.625277 -4.547114 0.000000\n2.625277 4.547114 0.000000\n0.000000 0.000000 2.992004\nHf Ta N\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n",
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"spacegroup": 191
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{
"id": "mp-1219352",
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"structure_string": "Sm2 Mn17 C2\n1.0\n4.320487 4.798598 0.000000\n-4.320487 4.798598 0.000000\n0.000000 0.949565 6.397188\nSm Mn C\n2 17 2\ndirect\n0.355824 0.355824 0.344639 Sm\n0.644176 0.644176 0.655361 Sm\n0.094770 0.094770 0.094618 Mn\n0.905230 0.905230 0.905382 Mn\n0.729314 0.270686 0.000000 Mn\n0.281398 0.006586 0.719720 Mn\n0.993414 0.718602 0.280280 Mn\n0.718602 0.993414 0.280280 Mn\n0.006586 0.281398 0.719720 Mn\n0.270686 0.729314 0.000000 Mn\n0.133480 0.664520 0.662050 Mn\n0.654401 0.654401 0.128585 Mn\n0.664520 0.133480 0.662050 Mn\n0.866520 0.335480 0.337950 Mn\n0.345599 0.345599 0.871415 Mn\n0.335480 0.866520 0.337950 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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"structure_string": "Li4 Fe4 F16\n1.0\n5.782223 0.000000 0.000000\n0.000000 5.951533 0.000000\n0.000000 0.000000 8.500354\nLi Fe F\n4 4 16\ndirect\n0.026380 0.784838 0.255786 Li\n0.473620 0.215162 0.755786 Li\n0.973620 0.284838 0.244214 Li\n0.526380 0.715162 0.744214 Li\n0.975802 0.906933 0.901082 Fe\n0.524198 0.093067 0.401082 Fe\n0.024198 0.406933 0.598918 Fe\n0.475802 0.593067 0.098918 Fe\n0.404646 0.851214 0.257887 F\n0.789910 0.721146 0.076499 F\n0.452531 0.925923 0.581602 F\n0.827261 0.004818 0.349081 F\n0.672739 0.995182 0.849081 F\n0.047469 0.074077 0.081602 F\n0.710090 0.278854 0.576499 F\n0.095354 0.148786 0.757887 F\n0.595354 0.351214 0.242113 F\n0.210090 0.221146 0.423501 F\n0.547469 0.425923 0.918398 F\n0.172739 0.504818 0.150919 F\n0.327261 0.495182 0.650919 F\n0.952531 0.574077 0.418398 F\n0.289910 0.778854 0.923501 F\n0.904646 0.648786 0.742113 F\n",
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{
"id": "mp-34289",
"created_at": "2022-09-04T14:46:16.087937Z",
"structure_string": "Ti1 Nb1 S4\n1.0\n1.692706 6.793254 0.000000\n-1.692706 6.793254 0.000000\n0.000000 2.524073 5.312956\nTi Nb S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Nb\n0.877031 0.877031 0.795274 S\n0.619981 0.619981 0.718202 S\n0.380019 0.380019 0.281798 S\n0.122969 0.122969 0.204726 S\n",
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{
"id": "mp-1228496",
"created_at": "2022-09-04T14:46:16.100141Z",
"structure_string": "Ba4 Ti11 O26\n1.0\n7.858054 0.000000 0.000000\n1.955921 7.674836 0.000000\n3.925051 1.479210 9.127869\nBa Ti O\n4 11 26\ndirect\n0.861118 0.093010 0.230907 Ba\n0.365385 0.095787 0.222214 Ba\n0.142538 0.878020 0.763307 Ba\n0.652910 0.886024 0.764858 Ba\n0.374430 0.345197 0.565198 Ti\n0.888018 0.346126 0.567310 Ti\n0.613636 0.663272 0.441159 Ti\n0.108593 0.665903 0.449475 Ti\n0.226592 0.250923 0.893743 Ti\n0.752985 0.243860 0.899649 Ti\n0.766603 0.760157 0.084915 Ti\n0.262434 0.767106 0.093384 Ti\n0.488040 0.507087 0.776740 Ti\n0.017400 0.476233 0.229704 Ti\n0.514132 0.477715 0.229790 Ti\n0.263072 0.465354 0.758492 O\n0.745438 0.465614 0.757652 O\n0.747843 0.527171 0.241540 O\n0.254503 0.511155 0.234263 O\n0.613915 0.399853 0.571650 O\n0.122424 0.402143 0.553795 O\n0.384592 0.599963 0.431364 O\n0.884190 0.600398 0.430711 O\n0.506453 0.734098 0.621101 O\n0.006815 0.792650 0.587620 O\n0.497511 0.267428 0.382403 O\n0.985983 0.268783 0.382037 O\n0.379031 0.660291 0.913449 O\n0.867752 0.692468 0.916886 O\n0.627702 0.343573 0.086031 O\n0.115748 0.338691 0.086575 O\n0.483156 0.271431 0.895693 O\n0.988744 0.226915 0.909793 O\n0.506934 0.724140 0.119147 O\n0.012234 0.728316 0.116480 O\n0.628039 0.862535 0.310999 O\n0.145189 0.849061 0.286345 O\n0.355083 0.144876 0.704744 O\n0.866477 0.145816 0.706429 O\n0.728013 0.008410 0.010650 O\n0.263296 0.996249 0.999996 O\n",
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{
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{
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"structure_string": "Ba2 Al2 Fe8 O14\n1.0\n3.015793 -5.223507 0.000000\n3.015793 5.223507 0.000000\n0.000000 0.000000 10.348201\nBa Al Fe O\n2 2 8 14\ndirect\n0.666667 0.333333 0.496942 Ba\n0.333333 0.666667 0.996942 Ba\n0.666667 0.333333 0.879002 Al\n0.333333 0.666667 0.379002 Al\n0.809757 0.190243 0.185897 Fe\n0.619513 0.809757 0.685897 Fe\n0.190243 0.380487 0.685897 Fe\n0.809757 0.619513 0.185897 Fe\n0.380487 0.190243 0.185897 Fe\n0.190243 0.809757 0.685897 Fe\n0.000000 0.000000 0.426840 Fe\n0.000000 0.000000 0.926840 Fe\n0.826459 0.173541 0.993884 O\n0.652918 0.826459 0.493884 O\n0.173541 0.347082 0.493884 O\n0.826459 0.652918 0.993884 O\n0.347082 0.173541 0.993884 O\n0.173541 0.826459 0.493884 O\n0.000000 0.000000 0.743209 O\n0.000000 0.000000 0.243209 O\n0.488483 0.511517 0.282887 O\n0.976965 0.488483 0.782887 O\n0.511517 0.023035 0.782887 O\n0.488483 0.976965 0.282887 O\n0.511517 0.488483 0.782887 O\n0.023035 0.511517 0.282887 O\n",
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{
"id": "mp-1225454",
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"structure_string": "Dy4 Fe2 Mo2 O14\n1.0\n3.615298 6.286742 0.000000\n-3.615298 6.286742 0.000000\n0.000000 4.158270 5.996208\nDy Fe Mo O\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.117916 0.117916 0.113805 O\n0.882084 0.882084 0.886195 O\n0.391942 0.829366 0.833523 O\n0.829366 0.391942 0.833523 O\n0.836778 0.836778 0.384752 O\n0.608058 0.170634 0.166477 O\n0.170634 0.608058 0.166477 O\n0.163222 0.163222 0.615248 O\n0.874767 0.398189 0.392258 O\n0.398189 0.874767 0.392258 O\n0.398930 0.398930 0.870806 O\n0.125233 0.601811 0.607742 O\n0.601811 0.125233 0.607742 O\n0.601070 0.601070 0.129194 O\n",
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{
"id": "mp-753012",
"created_at": "2022-09-04T14:46:16.118289Z",
"structure_string": "Li1 V1 Te1 W2 O12\n1.0\n5.151595 0.000000 0.000000\n0.045372 5.345905 0.000000\n0.024357 0.391936 7.465784\nLi V Te W O\n1 1 1 2 12\ndirect\n0.000998 0.474703 0.226957 Li\n0.006514 0.036168 0.029117 V\n0.497812 0.501519 0.496579 Te\n0.502108 0.535874 0.988613 W\n0.003903 0.997773 0.526763 W\n0.694838 0.201215 0.555593 O\n0.910336 0.008455 0.252619 O\n0.704843 0.805686 0.952608 O\n0.799916 0.698801 0.553286 O\n0.195351 0.698711 0.056093 O\n0.619751 0.499690 0.252658 O\n0.391874 0.502015 0.745085 O\n0.795105 0.298813 0.965909 O\n0.190588 0.310587 0.439539 O\n0.285524 0.210084 0.052402 O\n0.100774 0.002042 0.755477 O\n0.299764 0.803469 0.443503 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Li",
"V",
"Te",
"W",
"O"
],
"chemical_system": "Li-O-Te-V-W",
"density": 6.018073972176782,
"density_atomic": 0.0826819195689958,
"volume": 205.60722451314118,
"volume_molar": 7.283503807594463,
"formula_full": "Li1 V1 Te1 W2 O12",
"formula_reduced": "LiVTe(WO6)2",
"formula_anonymous": "ABCD2E12",
"energy": -133.6189636,
"energy_per_atom": -7.859939035294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.7989636,
"band_gap": 1.6739,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.482000Z",
"spacegroup": 1
},
{
"id": "mp-772612",
"created_at": "2022-09-04T14:46:16.110795Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n2.951217 -5.111658 0.000000\n2.951217 5.111658 0.000000\n0.000000 0.000000 9.435174\nLi Ti Cr O\n4 2 6 16\ndirect\n0.333333 0.666667 0.890853 Li\n0.000000 0.000000 0.994725 Li\n0.000000 0.000000 0.494725 Li\n0.666667 0.333333 0.390853 Li\n0.333333 0.666667 0.497801 Ti\n0.666667 0.333333 0.997801 Ti\n0.171874 0.828126 0.216874 Cr\n0.171874 0.343749 0.216874 Cr\n0.656251 0.828126 0.216874 Cr\n0.343749 0.171874 0.716874 Cr\n0.828126 0.656251 0.716874 Cr\n0.828126 0.171874 0.716874 Cr\n0.167477 0.832523 0.596189 O\n0.040198 0.520099 0.342073 O\n0.333333 0.666667 0.104136 O\n0.000000 0.000000 0.301465 O\n0.000000 0.000000 0.801465 O\n0.167477 0.334953 0.596189 O\n0.479901 0.959802 0.342073 O\n0.479901 0.520099 0.342073 O\n0.334953 0.167477 0.096189 O\n0.665047 0.832523 0.596189 O\n0.520099 0.479901 0.842073 O\n0.520099 0.040198 0.842073 O\n0.666667 0.333333 0.604136 O\n0.832523 0.665047 0.096189 O\n0.959802 0.479901 0.842073 O\n0.832523 0.167477 0.096189 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 4.033447952567684,
"density_atomic": 0.09835924553707474,
"volume": 284.6707480024936,
"volume_molar": 6.122597552591091,
"formula_full": "Li4 Ti2 Cr6 O16",
"formula_reduced": "Li2TiCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -231.69795292,
"energy_per_atom": -8.27492689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.71195292,
"band_gap": 0.0341,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.934000Z",
"spacegroup": 186
}
]
}