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{
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{
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{
"id": "mp-1216221",
"created_at": "2022-09-04T14:42:58.981209Z",
"structure_string": "Y6 Ag1 Ge2 S14\n1.0\n4.939445 -8.555370 0.000000\n4.939445 8.555370 0.000000\n0.000000 0.000000 5.802340\nY Ag Ge S\n6 1 2 14\ndirect\n0.024080 0.469225 0.255153 Y\n0.530775 0.554855 0.255153 Y\n0.445145 0.975920 0.255153 Y\n0.309625 0.198875 0.755042 Y\n0.801125 0.110750 0.755042 Y\n0.889250 0.690375 0.755042 Y\n0.666667 0.333333 0.537345 Ag\n0.000000 0.000000 0.179127 Ge\n0.333333 0.666667 0.673291 Ge\n0.000000 0.000000 0.558730 S\n0.333333 0.666667 0.052595 S\n0.928634 0.433641 0.791851 S\n0.566359 0.494993 0.791851 S\n0.505007 0.071366 0.791851 S\n0.404311 0.230230 0.296782 S\n0.769770 0.174081 0.296782 S\n0.825919 0.595689 0.296782 S\n0.187150 0.756383 0.510727 S\n0.243617 0.430767 0.510727 S\n0.569233 0.812850 0.510727 S\n0.147557 0.911487 0.015756 S\n0.088513 0.236070 0.015756 S\n0.763930 0.852443 0.015756 S\n",
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{
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"structure_string": "Y1 Cu1 Te2\n1.0\n-2.178988 -3.774329 -0.000086\n-2.179078 3.774381 0.000010\n-0.000122 -0.000089 -6.900569\nY Cu Te\n1 1 2\ndirect\n0.000017 0.000012 0.990561 Y\n0.333341 0.666661 0.365326 Cu\n0.333387 0.666698 0.745139 Te\n0.666655 0.333329 0.264974 Te\n",
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{
"id": "mp-1374245",
"created_at": "2022-09-04T14:42:58.994445Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n4.680233 4.511278 0.000000\n-4.680233 4.511278 0.000000\n0.000000 0.261620 6.481726\nCa Cu Ir O\n4 2 2 12\ndirect\n0.600687 0.399313 0.000000 Ca\n0.405749 0.594251 0.500000 Ca\n0.740133 0.888953 0.125385 Ca\n0.111047 0.259867 0.874615 Ca\n0.836382 0.163618 0.500000 Cu\n0.186653 0.813347 0.000000 Cu\n0.497519 0.999706 0.737975 Ir\n0.000294 0.502481 0.262025 Ir\n0.881446 0.210538 0.205129 O\n0.789462 0.118554 0.794871 O\n0.106885 0.787540 0.286753 O\n0.212460 0.893115 0.713247 O\n0.027183 0.386098 0.542764 O\n0.613902 0.972817 0.457236 O\n0.971020 0.608402 0.967972 O\n0.391598 0.028980 0.032028 O\n0.708645 0.573194 0.300608 O\n0.426806 0.291355 0.699392 O\n0.277331 0.434869 0.178423 O\n0.565131 0.722669 0.821577 O\n",
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{
"id": "mp-1030750",
"created_at": "2022-09-04T14:42:58.994032Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.671574 -2.895250 0.000000\n1.671574 2.895250 0.000000\n0.000000 0.000000 38.028330\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333333 0.666667 0.331686 Te\n0.333333 0.666667 0.231951 Te\n0.333333 0.666667 0.093876 Mo\n0.333333 0.666667 0.469674 Mo\n0.666667 0.333333 0.281824 Mo\n0.666667 0.333333 0.657538 W\n0.333333 0.666667 0.701517 Se\n0.666667 0.333333 0.050119 Se\n0.666667 0.333333 0.137676 Se\n0.333333 0.666667 0.613539 Se\n0.666667 0.333333 0.429758 S\n0.666667 0.333333 0.509589 S\n",
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"volume": 368.08568451716746,
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"formula_full": "Te2 Mo3 W1 Se4 S2",
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{
"id": "mp-1206561",
"created_at": "2022-09-04T14:42:59.002549Z",
"structure_string": "Rb2 Sc2 Br6\n1.0\n0.000000 0.000000 -6.214784\n-3.947243 -6.836826 0.000000\n-3.947243 6.836826 0.000000\nRb Sc Br\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Rb\n0.750000 0.333333 0.666667 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.750000 0.833410 0.166590 Br\n0.250000 0.166590 0.833410 Br\n0.750000 0.333179 0.166590 Br\n0.250000 0.666821 0.833410 Br\n0.750000 0.833410 0.666821 Br\n0.250000 0.166590 0.333179 Br\n",
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{
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{
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"structure_string": "Zr6 Ga16 Os7\n1.0\n0.000000 6.230084 6.230084\n6.230084 0.000000 6.230084\n6.230084 6.230084 0.000000\nZr Ga Os\n6 16 7\ndirect\n0.718918 0.718918 0.281082 Zr\n0.281082 0.718918 0.281082 Zr\n0.718918 0.281082 0.281082 Zr\n0.281082 0.281082 0.718918 Zr\n0.718918 0.281082 0.718918 Zr\n0.281082 0.718918 0.718918 Zr\n0.876230 0.876230 0.371310 Ga\n0.876230 0.371310 0.876230 Ga\n0.371310 0.876230 0.876230 Ga\n0.876230 0.876230 0.876230 Ga\n0.123770 0.123770 0.628690 Ga\n0.123770 0.628690 0.123770 Ga\n0.628690 0.123770 0.123770 Ga\n0.123770 0.123770 0.123770 Ga\n0.654411 0.654411 0.036767 Ga\n0.654411 0.036767 0.654411 Ga\n0.036767 0.654411 0.654411 Ga\n0.654411 0.654411 0.654411 Ga\n0.345589 0.345589 0.963233 Ga\n0.345589 0.963233 0.345589 Ga\n0.963233 0.345589 0.345589 Ga\n0.345589 0.345589 0.345589 Ga\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
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{
"id": "mp-767436",
"created_at": "2022-09-04T14:42:58.989807Z",
"structure_string": "P12 W8 O52\n1.0\n22.742626 0.000000 0.000000\n0.000000 6.475937 0.000000\n0.000000 5.279948 7.001142\nP W O\n12 8 52\ndirect\n0.416315 0.531086 0.852475 P\n0.703174 0.639620 0.585981 P\n0.203174 0.360380 0.914019 P\n0.901210 0.980544 0.297598 P\n0.401210 0.019456 0.202402 P\n0.916315 0.468914 0.647525 P\n0.083685 0.531086 0.352475 P\n0.598790 0.980544 0.797598 P\n0.098790 0.019456 0.702402 P\n0.796826 0.639620 0.085981 P\n0.296826 0.360380 0.414019 P\n0.583685 0.468914 0.147525 P\n0.293958 0.744492 0.544816 W\n0.562453 0.550492 0.725588 W\n0.062453 0.449508 0.774412 W\n0.793958 0.255508 0.955184 W\n0.206042 0.744492 0.044816 W\n0.937547 0.550492 0.225588 W\n0.437547 0.449508 0.274412 W\n0.706042 0.255508 0.455184 W\n0.193110 0.431711 0.052418 O\n0.932021 0.189992 0.292709 O\n0.373472 0.680428 0.683685 O\n0.578731 0.371980 0.028278 O\n0.885754 0.755370 0.514925 O\n0.440105 0.123615 0.282271 O\n0.262009 0.496718 0.806064 O\n0.475071 0.491183 0.790581 O\n0.654283 0.546808 0.731033 O\n0.709726 0.936937 0.464904 O\n0.057875 0.271056 0.020756 O\n0.154283 0.453192 0.768967 O\n0.975071 0.508817 0.709419 O\n0.762009 0.503282 0.693936 O\n0.839450 0.064256 0.198231 O\n0.385754 0.244630 0.985075 O\n0.725708 0.183863 0.062269 O\n0.225708 0.816137 0.437731 O\n0.339450 0.935744 0.301769 O\n0.873472 0.319572 0.816315 O\n0.557875 0.728944 0.479244 O\n0.209726 0.063063 0.035096 O\n0.306890 0.431711 0.552418 O\n0.940105 0.876385 0.217729 O\n0.078731 0.628020 0.471722 O\n0.567979 0.189992 0.792709 O\n0.432021 0.810008 0.207291 O\n0.921269 0.371980 0.528278 O\n0.059895 0.123615 0.782271 O\n0.693110 0.568289 0.447582 O\n0.790274 0.936937 0.964904 O\n0.442125 0.271056 0.520756 O\n0.126528 0.680428 0.183685 O\n0.660550 0.064256 0.698231 O\n0.774292 0.183863 0.562269 O\n0.274292 0.816137 0.937731 O\n0.614246 0.755370 0.014925 O\n0.160550 0.935744 0.801769 O\n0.237991 0.496718 0.306064 O\n0.024929 0.491183 0.290581 O\n0.845717 0.546808 0.231033 O\n0.942125 0.728944 0.979244 O\n0.290274 0.063063 0.535096 O\n0.345717 0.453192 0.268967 O\n0.524929 0.508817 0.209419 O\n0.737991 0.503282 0.193936 O\n0.559895 0.876385 0.717729 O\n0.114246 0.244630 0.485075 O\n0.421269 0.628020 0.971722 O\n0.626528 0.319572 0.316315 O\n0.067979 0.810008 0.707291 O\n0.806890 0.568289 0.947582 O\n",
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"elements": [
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],
"chemical_system": "O-P-W",
"density": 4.306843777927993,
"density_atomic": 0.06982651794450198,
"volume": 1031.1268858805977,
"volume_molar": 8.624432289157522,
"formula_full": "P12 W8 O52",
"formula_reduced": "P3W2O13",
"formula_anonymous": "A2B3C13",
"energy": -600.4114791,
"energy_per_atom": -8.339048320833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.1834791,
"band_gap": 2.1009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.338494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.611000Z",
"spacegroup": 14
},
{
"id": "mp-772124",
"created_at": "2022-09-04T14:42:59.265503Z",
"structure_string": "Li4 Mn5 Fe3 O16\n1.0\n2.943303 5.117381 0.000000\n-2.943303 5.117381 0.000000\n0.000000 0.211963 9.496124\nLi Mn Fe O\n4 5 3 16\ndirect\n0.669824 0.669824 0.897366 Li\n0.997878 0.997878 0.996042 Li\n0.999765 0.999765 0.492198 Li\n0.337205 0.337205 0.395906 Li\n0.665704 0.665704 0.484541 Mn\n0.827228 0.827228 0.213393 Mn\n0.330588 0.330588 0.985349 Mn\n0.662249 0.171221 0.713373 Mn\n0.171221 0.662249 0.713373 Mn\n0.825817 0.338006 0.212434 Fe\n0.338006 0.825817 0.212434 Fe\n0.169697 0.169697 0.712372 Fe\n0.834289 0.329744 0.599792 O\n0.518680 0.518680 0.344274 O\n0.673262 0.673262 0.103939 O\n0.990736 0.990736 0.305838 O\n0.994779 0.994779 0.807609 O\n0.329744 0.834289 0.599792 O\n0.959127 0.527454 0.342969 O\n0.527454 0.959127 0.342969 O\n0.165663 0.165663 0.094462 O\n0.836756 0.836756 0.604638 O\n0.485763 0.044002 0.842374 O\n0.044002 0.485763 0.842374 O\n0.340892 0.340892 0.607684 O\n0.663889 0.160592 0.099573 O\n0.480914 0.480914 0.841271 O\n0.160592 0.663889 0.099573 O\n",
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"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.214193098781589,
"density_atomic": 0.0978811207139181,
"volume": 286.0612934933281,
"volume_molar": 6.152504912158908,
"formula_full": "Li4 Mn5 Fe3 O16",
"formula_reduced": "Li4Mn5Fe3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -212.03347166,
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"total_magnetization": 31.0014754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.560000Z",
"spacegroup": 8
}
]
}