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{
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{
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{
"id": "mp-1217499",
"created_at": "2022-09-04T14:44:14.519482Z",
"structure_string": "Tb1 Pr1 Mn4\n1.0\n0.000000 3.700056 3.700056\n3.700056 0.000000 3.700056\n3.700056 3.700056 0.000000\nTb Pr Mn\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Pr\n0.626449 0.626449 0.120652 Mn\n0.626449 0.120652 0.626449 Mn\n0.120652 0.626449 0.626449 Mn\n0.626449 0.626449 0.626449 Mn\n",
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{
"id": "mp-1206064",
"created_at": "2022-09-04T14:44:14.524689Z",
"structure_string": "La2 Ni1 Mo1 O6\n1.0\n0.000000 3.995415 3.995415\n3.995415 0.000000 3.995415\n3.995415 3.995415 0.000000\nLa Ni Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Mo\n0.748684 0.251316 0.251316 O\n0.251316 0.748684 0.748684 O\n0.251316 0.748684 0.251316 O\n0.748684 0.251316 0.748684 O\n0.251316 0.251316 0.748684 O\n0.748684 0.748684 0.251316 O\n",
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{
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"created_at": "2022-09-04T14:44:14.524615Z",
"structure_string": "Br8 O4\n1.0\n4.347932 0.000000 0.000000\n0.000000 7.085290 0.000000\n0.000000 0.000000 10.409580\nBr O\n8 4\ndirect\n0.622526 0.321902 0.507040 Br\n0.377474 0.821902 0.492960 Br\n0.877474 0.321902 0.007040 Br\n0.122526 0.821902 0.992960 Br\n0.071905 0.503110 0.215799 Br\n0.928095 0.003110 0.784201 Br\n0.428095 0.503110 0.715799 Br\n0.571905 0.003110 0.284201 Br\n0.307682 0.696888 0.144791 O\n0.692318 0.196888 0.855209 O\n0.192318 0.696888 0.644791 O\n0.807682 0.196888 0.355209 O\n",
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"volume": 320.68125977128426,
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"formula_full": "Br8 O4",
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"spacegroup": 33
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{
"id": "mp-676370",
"created_at": "2022-09-04T14:44:14.523976Z",
"structure_string": "Yb3 Ti3 O14\n1.0\n3.629999 5.842038 0.000000\n-3.629999 5.842038 0.000000\n0.000000 3.300128 5.771564\nYb Ti O\n3 3 14\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.921688 0.321935 0.323019 O\n0.321935 0.921688 0.323019 O\n0.633001 0.155547 0.096504 O\n0.155547 0.633001 0.096504 O\n0.104098 0.104098 0.663664 O\n0.720480 0.720480 0.095120 O\n0.895902 0.895902 0.336336 O\n0.379119 0.379119 0.320937 O\n0.678065 0.078312 0.676981 O\n0.078312 0.678065 0.676981 O\n0.279520 0.279520 0.904880 O\n0.620881 0.620881 0.679063 O\n0.844453 0.366999 0.903496 O\n0.366999 0.844453 0.903496 O\n",
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{
"id": "mp-14112",
"created_at": "2022-09-04T14:44:14.531521Z",
"structure_string": "Pd3 F9\n1.0\n2.704575 -4.684461 0.000000\n2.704575 4.684461 0.000000\n0.000000 0.000000 7.270890\nPd F\n3 9\ndirect\n0.666667 0.333333 0.340699 Pd\n0.333333 0.666667 0.659301 Pd\n0.000000 0.000000 0.000000 Pd\n0.663281 0.915520 0.820334 F\n0.084480 0.747761 0.820334 F\n0.252239 0.336719 0.820334 F\n0.613686 0.613686 0.500000 F\n0.386314 0.000000 0.500000 F\n0.000000 0.386314 0.500000 F\n0.915520 0.663281 0.179666 F\n0.336719 0.252239 0.179666 F\n0.747761 0.084480 0.179666 F\n",
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{
"id": "mp-1181677",
"created_at": "2022-09-04T14:44:14.536663Z",
"structure_string": "H16 N8 O12\n1.0\n6.817221 0.000000 0.000000\n0.100678 7.377929 0.000000\n0.320396 0.183126 8.280530\nH N O\n16 8 12\ndirect\n0.110618 0.845772 0.628377 H\n0.086783 0.656821 0.126938 H\n0.604638 0.154140 0.373606 H\n0.863974 0.381351 0.873426 H\n0.943726 0.498510 0.128277 H\n0.496277 0.942359 0.567280 H\n0.629461 0.993450 0.702223 H\n0.438502 0.571536 0.801300 H\n0.376409 0.376220 0.853681 H\n0.100381 0.137303 0.301957 H\n0.988829 0.990229 0.399659 H\n0.051340 0.325928 0.778607 H\n0.429987 0.101101 0.274070 H\n0.617559 0.631676 0.208552 H\n0.515190 0.506340 0.091771 H\n0.921760 0.841144 0.733006 H\n0.259281 0.106850 0.971647 N\n0.222834 0.367662 0.470329 N\n0.735478 0.863061 0.014946 N\n0.772833 0.629849 0.518508 N\n0.244196 0.520737 0.470114 N\n0.253410 0.953067 0.962449 N\n0.763856 0.475793 0.526891 N\n0.728149 0.016548 0.029921 N\n0.267714 0.680923 0.472099 O\n0.246884 0.791808 0.955075 O\n0.756436 0.313388 0.535943 O\n0.717617 0.177493 0.043585 O\n0.005128 0.581623 0.199847 O\n0.514952 0.920866 0.683369 O\n0.490631 0.452849 0.833539 O\n0.013968 0.035101 0.289066 O\n0.992914 0.426897 0.838217 O\n0.518974 0.052457 0.353546 O\n0.541322 0.520932 0.206042 O\n0.011996 0.926206 0.678589 O\n",
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{
"id": "mp-23134",
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"structure_string": "Mg8 V4 Bi4 O24\n1.0\n5.524634 0.000000 0.000000\n0.000000 8.014627 0.000000\n0.000000 0.000000 12.492277\nMg V Bi O\n8 4 4 24\ndirect\n0.250000 0.187804 0.405249 Mg\n0.749999 0.812197 0.594751 Mg\n0.749999 0.687803 0.094751 Mg\n0.250000 0.312197 0.905249 Mg\n0.749999 0.198760 0.584737 Mg\n0.749999 0.301239 0.084738 Mg\n0.250000 0.698760 0.915263 Mg\n0.250000 0.801240 0.415263 Mg\n0.250000 0.018667 0.698411 V\n0.749999 0.518667 0.801589 V\n0.749999 0.981334 0.301590 V\n0.250000 0.481333 0.198411 V\n0.749999 0.512724 0.409287 Bi\n0.250000 0.487276 0.590713 Bi\n0.250000 0.012723 0.090714 Bi\n0.749999 0.987277 0.909287 Bi\n0.749999 0.789151 0.240779 O\n0.250000 0.210849 0.759220 O\n0.250000 0.289151 0.259220 O\n0.749999 0.710848 0.740780 O\n0.250000 0.636552 0.293524 O\n0.749999 0.363448 0.706476 O\n0.749999 0.136552 0.206476 O\n0.250000 0.863448 0.793524 O\n0.502107 0.671317 0.507382 O\n0.002106 0.328683 0.492618 O\n0.497895 0.171317 0.992618 O\n0.997893 0.828683 0.007382 O\n0.497895 0.328683 0.492618 O\n0.997893 0.671317 0.507382 O\n0.502107 0.828683 0.007382 O\n0.002106 0.171317 0.992618 O\n0.989666 0.006561 0.617279 O\n0.489665 0.993439 0.382721 O\n0.010336 0.506561 0.882721 O\n0.510334 0.493440 0.117280 O\n0.489665 0.506561 0.882721 O\n0.510334 0.006561 0.617279 O\n0.989666 0.493440 0.117280 O\n0.010336 0.993439 0.382721 O\n",
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{
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.2042009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.176000Z",
"spacegroup": 194
},
{
"id": "mp-1233509",
"created_at": "2022-09-04T14:44:14.565316Z",
"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.157081 0.000000 -0.036967\n0.000000 8.540944 0.000000\n-0.040205 0.000000 5.872686\nCa Sm Tm O\n1 4 4 12\ndirect\n0.744107 0.250000 0.087361 Ca\n0.172192 0.250000 0.918978 Sm\n0.426482 0.750000 0.457594 Sm\n0.556159 0.250000 0.566905 Sm\n0.942842 0.750000 0.014342 Sm\n0.987858 0.994723 0.501025 Tm\n0.987858 0.505277 0.501025 Tm\n0.485094 0.969162 0.982928 Tm\n0.485094 0.530838 0.982928 Tm\n0.059086 0.750000 0.639129 O\n0.195650 0.584180 0.193225 O\n0.195650 0.915820 0.193225 O\n0.303064 0.451847 0.673598 O\n0.303064 0.048153 0.673598 O\n0.401458 0.250000 0.208518 O\n0.565171 0.750000 0.831094 O\n0.695251 0.921560 0.284743 O\n0.695251 0.578440 0.284743 O\n0.810222 0.057798 0.822214 O\n0.810222 0.442202 0.822214 O\n0.917808 0.250000 0.423113 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"Tm",
"O"
],
"chemical_system": "Ca-O-Sm-Tm",
"density": 8.115400032758606,
"density_atomic": 0.06800167718634112,
"volume": 308.8159126201387,
"volume_molar": 8.855870927268263,
"formula_full": "Ca1 Sm4 Tm4 O12",
"formula_reduced": "CaSm4Tm4O12",
"formula_anonymous": "AB4C4D12",
"energy": -171.65743269,
"energy_per_atom": -8.174163461428572,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -163.41343269,
"band_gap": 0.5693000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.642000Z",
"spacegroup": 6
}
]
}