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{
"id": "mp-1206003",
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{
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{
"id": "mp-1095682",
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"structure_string": "Fe8 Mo4\n1.0\n-2.338497 -4.048504 0.000000\n-2.338497 4.048504 0.000000\n0.000000 0.000000 -7.781286\nFe Mo\n8 4\ndirect\n0.829304 0.658798 0.750000 Fe\n0.829345 0.170655 0.750000 Fe\n0.341202 0.170696 0.750000 Fe\n0.170696 0.341202 0.250000 Fe\n0.170655 0.829345 0.250000 Fe\n0.658798 0.829304 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666715 0.333285 0.068217 Mo\n0.333285 0.666715 0.931783 Mo\n0.333285 0.666715 0.568217 Mo\n0.666715 0.333285 0.431783 Mo\n",
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"formula_full": "Fe8 Mo4",
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},
{
"id": "mp-1102024",
"created_at": "2022-09-04T14:44:00.126284Z",
"structure_string": "Yb4 Mn8\n1.0\n2.756364 -4.774162 0.000000\n2.756364 4.774162 0.000000\n0.000000 0.000000 8.893516\nYb Mn\n4 8\ndirect\n0.333333 0.666667 0.437505 Yb\n0.666667 0.333333 0.562495 Yb\n0.666667 0.333333 0.937505 Yb\n0.333333 0.666667 0.062495 Yb\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.843927 0.156073 0.250000 Mn\n0.843927 0.687853 0.250000 Mn\n0.312147 0.156073 0.250000 Mn\n0.156073 0.843927 0.750000 Mn\n0.156073 0.312147 0.750000 Mn\n0.687853 0.843927 0.750000 Mn\n",
"nsites": 12,
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"formula_full": "Yb4 Mn8",
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{
"id": "mp-1097441",
"created_at": "2022-09-04T14:44:00.143731Z",
"structure_string": "Mg1 In1 Hg2\n1.0\n-6.008806 6.324508 8.499362\n6.008806 -6.324508 8.499362\n6.008806 6.324508 -8.499362\nMg In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n0.245169 0.000000 0.245169 Hg\n0.754831 0.000000 0.754831 Hg\n",
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"spacegroup": 71
},
{
"id": "mp-758089",
"created_at": "2022-09-04T14:44:00.153233Z",
"structure_string": "Li4 Ti6 O12\n1.0\n0.000000 4.322874 8.559895\n2.854101 0.000000 8.559895\n2.854101 4.322874 0.000000\nLi Ti O\n4 6 12\ndirect\n0.830999 0.830999 0.169001 Li\n0.080999 0.080999 0.419001 Li\n0.169001 0.169001 0.830999 Li\n0.419001 0.419001 0.080999 Li\n0.250000 0.250000 0.250000 Ti\n0.335103 0.335103 0.664897 Ti\n0.664897 0.664897 0.335103 Ti\n0.585103 0.585103 0.914897 Ti\n0.000000 0.000000 0.000000 Ti\n0.914897 0.914897 0.585103 Ti\n0.101034 0.570514 0.417171 O\n0.570514 0.101034 0.911281 O\n0.486378 0.013622 0.486378 O\n0.911281 0.417171 0.570514 O\n0.013622 0.486378 0.013622 O\n0.338719 0.832829 0.679486 O\n0.763622 0.236378 0.763622 O\n0.417171 0.911281 0.101034 O\n0.832829 0.338719 0.148966 O\n0.148966 0.679486 0.832829 O\n0.236378 0.763622 0.236378 O\n0.679486 0.148966 0.338719 O\n",
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"elements": [
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"chemical_system": "Li-O-Ti",
"density": 3.9854871713723177,
"density_atomic": 0.10415552990349469,
"volume": 211.22258242441953,
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"formula_full": "Li4 Ti6 O12",
"formula_reduced": "Li2Ti3O6",
"formula_anonymous": "A2B3C6",
"energy": -182.89549404,
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"updated_at": "2021-11-28T01:36:35.940000Z",
"spacegroup": 70
},
{
"id": "mp-555014",
"created_at": "2022-09-04T14:44:00.153346Z",
"structure_string": "Rb2 Mn1 F5\n1.0\n6.184415 0.000000 0.000000\n0.000000 6.184415 0.000000\n0.000000 0.000000 4.220243\nRb Mn F\n2 1 5\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 F\n0.782425 0.782425 0.000000 F\n0.782425 0.217575 0.000000 F\n0.217575 0.217575 0.000000 F\n0.217575 0.782425 0.000000 F\n",
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"volume": 161.41158714349032,
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"formula_full": "Rb2 Mn1 F5",
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{
"id": "mp-754826",
"created_at": "2022-09-04T14:44:00.160848Z",
"structure_string": "Cs2 Sc2 O4\n1.0\n0.000000 4.547977 4.547977\n4.547977 0.000000 4.547977\n4.547977 4.547977 0.000000\nCs Sc O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sc\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.625000 0.125000 O\n0.125000 0.125000 0.625000 O\n",
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{
"id": "mp-1213409",
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"structure_string": "Fe8 Ag2 P2 Xe4 F12\n1.0\n-5.095621 5.095621 7.905509\n5.095621 -5.095621 7.905509\n5.095621 5.095621 -7.905509\nFe Ag P Xe F\n8 2 2 4 12\ndirect\n0.262293 0.997617 0.188845 Fe\n0.808772 0.073448 0.811155 Fe\n0.002383 0.191228 0.264677 Fe\n0.762293 0.573448 0.264677 Fe\n0.926552 0.737707 0.735323 Fe\n0.308772 0.497617 0.735323 Fe\n0.502383 0.237707 0.811155 Fe\n0.426552 0.691228 0.188845 Fe\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.482005 0.017995 0.000000 Xe\n0.017995 0.482005 0.000000 Xe\n0.982005 0.982005 0.464009 Xe\n0.517995 0.517995 0.535991 Xe\n0.117025 0.117025 0.000000 F\n0.882975 0.882975 0.000000 F\n0.617025 0.617025 0.000000 F\n0.382975 0.382975 0.000000 F\n0.261671 0.672895 0.747228 F\n0.925667 0.514443 0.252772 F\n0.327105 0.074333 0.588776 F\n0.761671 0.014443 0.588776 F\n0.485557 0.738329 0.411224 F\n0.425667 0.172895 0.411224 F\n0.827105 0.238329 0.252772 F\n0.985557 0.574333 0.747228 F\n",
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{
"id": "mp-1353914",
"created_at": "2022-09-04T14:44:00.309743Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.276302 0.000000 0.000000\n-0.071237 9.098318 0.000000\n-2.394303 -4.559804 10.112191\nLi Fe B O\n4 8 8 24\ndirect\n0.972829 0.033429 0.599098 Li\n0.731331 0.247631 0.839582 Li\n0.016930 0.006930 0.336135 Li\n0.244905 0.736025 0.857199 Li\n0.985917 0.358169 0.618840 Fe\n0.728107 0.930345 0.124169 Fe\n0.530274 0.164903 0.364218 Fe\n0.751288 0.557362 0.875486 Fe\n0.231191 0.438340 0.123172 Fe\n0.481070 0.848494 0.616878 Fe\n0.027270 0.651184 0.367559 Fe\n0.253791 0.057990 0.877245 Fe\n0.975158 0.689154 0.622815 B\n0.726979 0.607019 0.117000 B\n0.516537 0.819677 0.369307 B\n0.758138 0.898184 0.866640 B\n0.486832 0.179160 0.627889 B\n0.237895 0.102503 0.125054 B\n0.032334 0.307001 0.379305 B\n0.262501 0.397375 0.869246 B\n0.990500 0.071629 0.142480 O\n0.853719 0.715938 0.161314 O\n0.868770 0.514854 0.077110 O\n0.917207 0.164157 0.396582 O\n0.942712 0.410563 0.427197 O\n0.752525 0.854342 0.327119 O\n0.741293 0.678443 0.661094 O\n0.466174 0.596150 0.105670 O\n0.362934 0.221440 0.156670 O\n0.571111 0.069244 0.583762 O\n0.652459 0.287079 0.648492 O\n0.367207 0.013589 0.077906 O\n0.662086 0.999465 0.916866 O\n0.383051 0.697104 0.363363 O\n0.423991 0.926621 0.418832 O\n0.588202 0.799454 0.823930 O\n0.519881 0.389145 0.870591 O\n0.241825 0.342499 0.320140 O\n0.239529 0.170786 0.655827 O\n0.054984 0.579057 0.580568 O\n0.126493 0.812667 0.630144 O\n0.154176 0.503557 0.910422 O\n0.096922 0.297661 0.823887 O\n0.010587 0.899006 0.854318 O\n",
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{
"id": "mp-1177619",
"created_at": "2022-09-04T14:44:00.376316Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.765204 0.000000 0.000000\n4.265389 7.692743 0.000000\n3.885843 2.572478 13.706203\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.141431 0.012668 0.112447 Li\n0.503094 0.996449 0.998489 Li\n0.233497 0.107799 0.637142 Li\n0.751076 0.251013 0.249776 Li\n0.358670 0.487376 0.387833 Li\n0.264888 0.390620 0.862142 Li\n0.735721 0.607099 0.135936 Li\n0.640222 0.514420 0.611897 Li\n0.246606 0.752141 0.748616 Li\n0.000523 0.501454 0.499728 Li\n0.766370 0.891934 0.363434 Li\n0.856500 0.985588 0.886898 Li\n0.575374 0.073222 0.784430 Mn\n0.678388 0.172869 0.464883 Mn\n0.823122 0.325322 0.035204 Mn\n0.320272 0.829060 0.534639 Mn\n0.077254 0.568299 0.286823 V\n0.184054 0.672308 0.962432 V\n0.921384 0.433334 0.713248 V\n0.425155 0.930225 0.212820 V\n0.132537 0.330595 0.117810 P\n0.367503 0.167741 0.382916 P\n0.180319 0.072588 0.873516 P\n0.913449 0.119226 0.632940 P\n0.317949 0.434417 0.622955 P\n0.418805 0.617429 0.133550 P\n0.582721 0.380984 0.868522 P\n0.677759 0.570703 0.376233 P\n0.084221 0.880661 0.367847 P\n0.827312 0.924973 0.122872 P\n0.630689 0.834407 0.618148 P\n0.867061 0.666726 0.883285 P\n0.282253 0.140644 0.114879 O\n0.387926 0.087489 0.297894 O\n0.329179 0.057479 0.482358 O\n0.167192 0.442703 0.019098 O\n0.113342 0.410011 0.203200 O\n0.816584 0.106464 0.125618 O\n0.103825 0.197015 0.780627 O\n0.547570 0.179090 0.368678 O\n0.068306 0.137518 0.968553 O\n0.896097 0.029571 0.359021 O\n0.219301 0.357733 0.386015 O\n0.364829 0.059965 0.874696 O\n0.133475 0.450221 0.620365 O\n0.836382 0.131907 0.546778 O\n0.342087 0.630101 0.047075 O\n0.435898 0.363445 0.530368 O\n0.799343 0.083970 0.731576 O\n0.606508 0.467887 0.142435 O\n0.387360 0.316806 0.718457 O\n0.301908 0.587072 0.231026 O\n0.953711 0.316486 0.133126 O\n0.571191 0.201377 0.883949 O\n0.688400 0.389812 0.371991 O\n0.074584 0.699975 0.385797 O\n0.920484 0.300753 0.616167 O\n0.306805 0.616803 0.625785 O\n0.427784 0.798510 0.114702 O\n0.047914 0.675913 0.866046 O\n0.693361 0.416228 0.770159 O\n0.604435 0.694532 0.282135 O\n0.392448 0.531012 0.864040 O\n0.201268 0.910748 0.270357 O\n0.562794 0.638719 0.470142 O\n0.663264 0.361447 0.954906 O\n0.160177 0.869157 0.454516 O\n0.862916 0.553801 0.377677 O\n0.642669 0.942307 0.120310 O\n0.778565 0.644363 0.614918 O\n0.101938 0.971858 0.641802 O\n0.946745 0.853116 0.030036 O\n0.450951 0.822424 0.632258 O\n0.897578 0.804306 0.218071 O\n0.195558 0.890125 0.869585 O\n0.879672 0.589261 0.798459 O\n0.832741 0.551935 0.982488 O\n0.668365 0.944596 0.518687 O\n0.610631 0.914865 0.703341 O\n0.719758 0.854826 0.890422 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9582957579211606,
"density_atomic": 0.08656245704546711,
"volume": 924.1881842376521,
"volume_molar": 6.956989167759941,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.95009577,
"energy_per_atom": -7.586876197124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.50209577,
"band_gap": 0.5813999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0015537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.086000Z",
"spacegroup": 1
},
{
"id": "mp-1097805",
"created_at": "2022-09-04T14:44:00.761574Z",
"structure_string": "K4 W4 O10\n1.0\n5.496425 0.003530 -1.739967\n-0.562014 5.466358 -1.789068\n-0.185677 -0.138333 8.987877\nK W O\n4 4 10\ndirect\n0.393437 0.871102 0.754189 K\n0.641451 0.128914 0.245823 K\n0.895098 0.384167 0.754148 K\n0.139738 0.615855 0.245811 K\n0.017551 0.999968 0.000007 W\n0.517538 0.499966 -0.000005 W\n0.763956 0.751342 0.500089 W\n0.270752 0.248543 0.499918 W\n0.759056 0.267616 0.008822 O\n0.764278 0.746883 0.991636 O\n0.270785 0.253132 0.008382 O\n0.276053 0.732372 0.991199 O\n0.884825 0.896516 0.738713 O\n0.150266 0.103482 0.261288 O\n0.386385 0.343488 0.738799 O\n0.648702 0.656542 0.261219 O\n0.016670 0.499333 0.499999 O\n0.516664 0.500778 0.499971 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 6.54593014194014,
"density_atomic": 0.0674657588062262,
"volume": 266.80200917474656,
"volume_molar": 8.92621807945075,
"formula_full": "K4 W4 O10",
"formula_reduced": "K2W2O5",
"formula_anonymous": "A2B2C5",
"energy": -137.93522925000002,
"energy_per_atom": -7.663068291666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.31322925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9379883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.197000Z",
"spacegroup": 2
}
]
}