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{
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{
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"structure_string": "Ba1 Mg1 Cr4 O8\n1.0\n2.700737 -4.677813 0.000000\n2.700737 4.677813 0.000000\n0.000000 0.000000 7.355932\nBa Mg Cr O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.741607 Cr\n0.666667 0.333333 0.741607 Cr\n0.333333 0.666667 0.258393 Cr\n0.666667 0.333333 0.258393 Cr\n0.313377 0.313377 0.678026 O\n0.686623 0.000000 0.678026 O\n0.000000 0.686623 0.678026 O\n0.686623 0.686623 0.321974 O\n0.000000 0.313377 0.321974 O\n0.313377 0.000000 0.321974 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
"id": "mp-1215236",
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"structure_string": "Zr1 Ti1\n1.0\n3.111935 0.000000 0.000000\n0.000000 3.111935 0.000000\n0.000000 0.000000 4.197765\nZr Ti\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n",
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"spacegroup": 123
},
{
"id": "mp-1180673",
"created_at": "2022-09-04T14:43:16.603746Z",
"structure_string": "Li4 Cr2 F12\n1.0\n4.673719 0.000000 0.000000\n0.000000 4.661050 -0.018086\n0.000000 -0.025148 8.995622\nLi Cr F\n4 2 12\ndirect\n0.481283 0.505177 0.165804 Li\n0.981283 0.994823 0.334196 Li\n0.518717 0.494823 0.834196 Li\n0.018717 0.005177 0.665804 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.780282 0.779118 0.500353 F\n0.719718 0.279118 0.000353 F\n0.280282 0.720882 0.999647 F\n0.307142 0.692973 0.348769 F\n0.807142 0.807027 0.151231 F\n0.188473 0.192582 0.152704 F\n0.311527 0.692582 0.652704 F\n0.692858 0.307027 0.651231 F\n0.811527 0.807418 0.847296 F\n0.219718 0.220882 0.499647 F\n0.192858 0.192973 0.848769 F\n0.688473 0.307418 0.347296 F\n",
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"formula_full": "Li4 Cr2 F12",
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{
"id": "mp-973963",
"created_at": "2022-09-04T14:43:16.605532Z",
"structure_string": "Ni2 H6\n1.0\n2.554054 -4.423751 0.000000\n2.554054 4.423751 0.000000\n0.000000 0.000000 2.340432\nNi H\n2 6\ndirect\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n0.209550 0.419100 0.250000 H\n0.580900 0.790450 0.250000 H\n0.209550 0.790450 0.250000 H\n0.790450 0.580900 0.750000 H\n0.419100 0.209550 0.750000 H\n0.790450 0.209550 0.750000 H\n",
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"formula_full": "Ni2 H6",
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"updated_at": "2021-11-28T01:36:01.183000Z",
"spacegroup": 194
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{
"id": "mp-631368",
"created_at": "2022-09-04T14:43:16.614501Z",
"structure_string": "Si1 Sb1 Os2\n1.0\n0.000000 3.200297 3.200297\n3.200297 0.000000 3.200297\n3.200297 3.200297 0.000000\nSi Sb Os\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Os\n",
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"formula_full": "Si1 Sb1 Os2",
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"updated_at": "2021-11-28T01:36:03.298000Z",
"spacegroup": 216
},
{
"id": "mp-1219798",
"created_at": "2022-09-04T14:43:16.616187Z",
"structure_string": "Ni6 Sb1 Te2\n1.0\n-1.904187 1.904187 9.621211\n1.904187 -1.904187 9.621211\n1.904187 1.904187 -9.621211\nNi Sb Te\n6 1 2\ndirect\n0.905418 0.405418 0.500000 Ni\n0.405418 0.905418 0.500000 Ni\n0.092860 0.592860 0.500000 Ni\n0.592860 0.092860 0.500000 Ni\n0.998964 0.998964 0.000000 Ni\n0.690223 0.690223 0.000000 Ni\n0.499805 0.499805 0.000000 Sb\n0.820800 0.820800 0.000000 Te\n0.183852 0.183852 0.000000 Te\n",
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{
"id": "mp-1287594",
"created_at": "2022-09-04T14:43:16.626703Z",
"structure_string": "Ca8 Co4 Ir4 O24\n1.0\n-5.426793 5.635527 0.008975\n-5.428478 -5.637179 0.008870\n5.429798 0.000906 7.706780\nCa Co Ir O\n8 4 4 24\ndirect\n0.088149 0.146442 0.248534 Ca\n0.586260 0.646216 0.248596 Ca\n0.603020 0.161524 0.249785 Ca\n0.103760 0.664383 0.252051 Ca\n0.898389 0.337724 0.749321 Ca\n0.395779 0.836805 0.748615 Ca\n0.412076 0.353247 0.750370 Ca\n0.912646 0.852294 0.751769 Ca\n0.749774 0.249322 0.999884 Co\n0.499972 0.500000 0.501419 Co\n0.250004 0.749169 0.000013 Co\n0.000416 0.997823 0.499893 Co\n0.998581 0.498754 0.498869 Ir\n0.501510 0.001026 0.501166 Ir\n0.249620 0.249230 0.999378 Ir\n0.749329 0.748734 0.999320 Ir\n0.060490 0.590354 0.744515 O\n0.557777 0.087544 0.743715 O\n0.161739 0.193563 0.756241 O\n0.660796 0.693694 0.755810 O\n0.339767 0.310801 0.244494 O\n0.839073 0.811139 0.244291 O\n0.438362 0.910757 0.255884 O\n0.942193 0.411890 0.255441 O\n0.517139 0.323711 0.047223 O\n0.017473 0.823017 0.047357 O\n0.926946 0.233508 0.453171 O\n0.425191 0.733331 0.452452 O\n0.576090 0.267412 0.548022 O\n0.073022 0.766756 0.547443 O\n0.982839 0.175170 0.952309 O\n0.482209 0.675299 0.952528 O\n0.735334 0.523985 0.447301 O\n0.235774 0.025869 0.450086 O\n0.725228 0.015582 0.053090 O\n0.224598 0.513755 0.052838 O\n0.773525 0.483286 0.945409 O\n0.275579 0.986372 0.948298 O\n0.765308 0.974857 0.550342 O\n0.264262 0.475656 0.552758 O\n",
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{
"id": "mp-1026569",
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"structure_string": "Ba1 Sr1 Mg14\n1.0\n6.922386 0.000000 -0.000000\n-3.461193 5.994962 0.000000\n0.000000 -0.000000 10.508600\nBa Sr Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 Sr\n0.175034 0.837516 0.125000 Mg\n0.179118 0.839559 0.625000 Mg\n0.662484 0.324966 0.125000 Mg\n0.660441 0.320882 0.625000 Mg\n0.662484 0.837516 0.125000 Mg\n0.660441 0.839559 0.625000 Mg\n0.346734 0.153266 0.372192 Mg\n0.346734 0.153266 0.877808 Mg\n0.346734 0.693468 0.372192 Mg\n0.346734 0.693468 0.877808 Mg\n0.806532 0.153266 0.372192 Mg\n0.806532 0.153266 0.877808 Mg\n0.833333 0.666667 0.376223 Mg\n0.833333 0.666667 0.873777 Mg\n",
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{
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"structure_string": "Eu6 Ta2 O14\n1.0\n3.790330 -5.422904 0.000000\n3.790330 5.422904 0.000000\n0.000000 0.000000 7.717820\nEu Ta O\n6 2 14\ndirect\n0.002724 0.469610 0.748303 Eu\n0.997276 0.530390 0.248303 Eu\n0.530390 0.997276 0.751697 Eu\n0.469610 0.002724 0.251697 Eu\n0.508239 0.508239 0.500000 Eu\n0.491761 0.491761 0.000000 Eu\n0.999988 0.999988 0.500000 Ta\n0.000012 0.000012 0.000000 Ta\n0.637929 0.362071 0.750000 O\n0.362071 0.637929 0.250000 O\n0.945332 0.054668 0.750000 O\n0.054668 0.945332 0.250000 O\n0.923171 0.678503 0.526735 O\n0.076829 0.321497 0.026735 O\n0.321497 0.076829 0.973265 O\n0.678503 0.923171 0.473265 O\n0.372159 0.627841 0.750000 O\n0.627841 0.372159 0.250000 O\n0.936054 0.686950 0.967360 O\n0.063946 0.313050 0.467360 O\n0.313050 0.063946 0.532640 O\n0.686950 0.936054 0.032640 O\n",
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{
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"structure_string": "Tb8 B16 C8\n1.0\n6.807013 0.000000 0.000000\n0.000000 6.807013 0.000000\n0.000000 0.000000 7.546742\nTb B C\n8 16 8\ndirect\n0.309860 0.809860 0.750000 Tb\n0.190140 0.309860 0.250000 Tb\n0.809860 0.690140 0.250000 Tb\n0.690140 0.190140 0.750000 Tb\n0.690140 0.190140 0.250000 Tb\n0.809860 0.690140 0.750000 Tb\n0.190140 0.309860 0.750000 Tb\n0.309860 0.809860 0.250000 Tb\n0.151387 0.034753 0.000000 B\n0.534753 0.651387 0.500000 B\n0.848613 0.965247 0.000000 B\n0.348613 0.534753 0.000000 B\n0.651387 0.465247 0.000000 B\n0.034753 0.848613 0.500000 B\n0.965247 0.151387 0.500000 B\n0.465247 0.348613 0.500000 B\n0.097066 0.595343 0.000000 B\n0.404657 0.097066 0.500000 B\n0.595343 0.902934 0.500000 B\n0.597066 0.904657 0.000000 B\n0.402934 0.095343 0.000000 B\n0.902934 0.404657 0.000000 B\n0.095343 0.597066 0.500000 B\n0.904657 0.402934 0.500000 B\n0.177292 0.040574 0.500000 C\n0.677292 0.459426 0.500000 C\n0.322708 0.540574 0.500000 C\n0.959426 0.177292 0.000000 C\n0.040574 0.822708 0.000000 C\n0.540574 0.677292 0.000000 C\n0.822708 0.959426 0.500000 C\n0.459426 0.322708 0.000000 C\n",
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{
"id": "mp-1400982",
"created_at": "2022-09-04T14:43:16.681743Z",
"structure_string": "Li2 Mn1 Ni3 O8\n1.0\n5.677364 0.000000 0.000000\n-2.771311 4.984553 0.000000\n-0.070872 -3.251567 4.881973\nLi Mn Ni O\n2 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.529474 0.251730 0.196731 O\n0.533160 0.780310 0.207990 O\n0.008171 0.250140 0.208298 O\n0.043195 0.790145 0.215654 O\n0.956805 0.209855 0.784346 O\n0.991829 0.749860 0.791702 O\n0.466840 0.219690 0.792010 O\n0.470526 0.748270 0.803269 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.481958644334291,
"density_atomic": 0.10133505434589136,
"volume": 138.15554834769407,
"volume_molar": 5.942801135177137,
"formula_full": "Li2 Mn1 Ni3 O8",
"formula_reduced": "Li2MnNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -45.88686945,
"energy_per_atom": -3.277633532142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.09986945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2458637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.755000Z",
"spacegroup": 2
}
]
}