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{
"id": "mp-567925",
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{
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{
"id": "mp-1219135",
"created_at": "2022-09-04T14:47:57.325005Z",
"structure_string": "Re3 Mo1\n1.0\n1.392047 -2.411097 0.000000\n1.392047 2.411097 0.000000\n0.000000 0.000000 9.130566\nRe Mo\n3 1\ndirect\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.255505 Re\n0.333333 0.666667 0.744495 Re\n0.666667 0.333333 0.000000 Mo\n",
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{
"id": "mp-1179519",
"created_at": "2022-09-04T14:47:57.328177Z",
"structure_string": "Sn8 Cl16 O12\n1.0\n9.860890 0.000000 0.000000\n0.000000 7.123045 0.000000\n0.000000 3.119732 16.955720\nSn Cl O\n8 16 12\ndirect\n0.930657 0.887579 0.400786 Sn\n0.430657 0.612421 0.599214 Sn\n0.069343 0.112421 0.599214 Sn\n0.569343 0.387579 0.400786 Sn\n0.446262 0.176792 0.246839 Sn\n0.946262 0.323208 0.753161 Sn\n0.553738 0.823208 0.753161 Sn\n0.053738 0.676792 0.246839 Sn\n0.316833 0.039084 0.358672 Cl\n0.816833 0.460916 0.641328 Cl\n0.683167 0.960916 0.641328 Cl\n0.183167 0.539084 0.358672 Cl\n0.932896 0.427519 0.210375 Cl\n0.432896 0.072481 0.789625 Cl\n0.067104 0.572481 0.789625 Cl\n0.567104 0.927519 0.210375 Cl\n0.809610 0.226891 0.418084 Cl\n0.309610 0.273109 0.581916 Cl\n0.190390 0.773109 0.581916 Cl\n0.690390 0.726891 0.418084 Cl\n0.198396 0.810730 0.146024 Cl\n0.698396 0.689270 0.853976 Cl\n0.801604 0.189270 0.853976 Cl\n0.301604 0.310730 0.146024 Cl\n0.559562 0.366184 0.283736 O\n0.059562 0.133816 0.716264 O\n0.440438 0.633816 0.716264 O\n0.940438 0.866184 0.283736 O\n0.630423 0.383320 0.074267 O\n0.130423 0.116680 0.925733 O\n0.369577 0.616680 0.925733 O\n0.869577 0.883320 0.074267 O\n0.815708 0.765724 0.039646 O\n0.315708 0.734276 0.960354 O\n0.184292 0.234276 0.960354 O\n0.684292 0.265724 0.039646 O\n",
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"density": 2.38271991579375,
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"formula_full": "Sn8 Cl16 O12",
"formula_reduced": "Sn2Cl4O3",
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"energy": -150.29662302999998,
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{
"id": "mp-849757",
"created_at": "2022-09-04T14:47:57.329428Z",
"structure_string": "Li4 Mn4 Si16 O40\n1.0\n7.296337 0.000000 0.000000\n0.000000 7.296337 0.000000\n0.000000 0.000000 14.992064\nLi Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.575482 Mn\n0.500000 0.000000 0.075482 Mn\n0.000000 0.500000 0.424518 Mn\n0.000000 0.500000 0.924518 Mn\n0.247173 0.828603 0.355306 Si\n0.247173 0.171397 0.855306 Si\n0.328603 0.747173 0.855306 Si\n0.328603 0.252827 0.355306 Si\n0.671397 0.252827 0.855306 Si\n0.671397 0.747173 0.355306 Si\n0.752827 0.828603 0.855306 Si\n0.752827 0.171397 0.355306 Si\n0.747173 0.671397 0.144694 Si\n0.747173 0.328603 0.644694 Si\n0.828603 0.247173 0.144694 Si\n0.828603 0.752827 0.644694 Si\n0.171397 0.752827 0.144694 Si\n0.171397 0.247173 0.644694 Si\n0.252827 0.671397 0.644694 Si\n0.252827 0.328603 0.144694 Si\n0.247640 0.048565 0.377241 O\n0.247640 0.951435 0.877241 O\n0.253982 0.909786 0.080040 O\n0.253982 0.090214 0.580040 O\n0.296521 0.296521 0.250000 O\n0.296521 0.703479 0.750000 O\n0.409786 0.753982 0.580040 O\n0.409786 0.246018 0.080040 O\n0.451435 0.747640 0.377241 O\n0.451435 0.252360 0.877241 O\n0.548565 0.252360 0.377241 O\n0.548565 0.747640 0.877241 O\n0.590214 0.753982 0.080040 O\n0.590214 0.246018 0.580040 O\n0.703479 0.296521 0.750000 O\n0.703479 0.703479 0.250000 O\n0.746018 0.090214 0.080040 O\n0.746018 0.909786 0.580040 O\n0.752360 0.951435 0.377241 O\n0.752360 0.048565 0.877241 O\n0.747640 0.548565 0.622759 O\n0.747640 0.451435 0.122759 O\n0.753982 0.590214 0.419960 O\n0.753982 0.409786 0.919960 O\n0.796521 0.203479 0.250000 O\n0.796521 0.796521 0.750000 O\n0.909786 0.253982 0.419960 O\n0.909786 0.746018 0.919960 O\n0.951435 0.752360 0.122759 O\n0.951435 0.247640 0.622759 O\n0.048565 0.247640 0.122759 O\n0.048565 0.752360 0.622759 O\n0.090214 0.746018 0.419960 O\n0.090214 0.253982 0.919960 O\n0.203479 0.796521 0.250000 O\n0.203479 0.203479 0.750000 O\n0.246018 0.409786 0.419960 O\n0.246018 0.590214 0.919960 O\n0.252360 0.548565 0.122759 O\n0.252360 0.451435 0.622759 O\n",
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"formula_full": "Li4 Mn4 Si16 O40",
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},
{
"id": "mp-1048391",
"created_at": "2022-09-04T14:47:57.346207Z",
"structure_string": "Ba2 Fe8 O14\n1.0\n3.244449 -5.619550 0.000000\n3.244449 5.619550 0.000000\n0.000000 0.000000 10.568146\nBa Fe O\n2 8 14\ndirect\n0.666667 0.333333 0.491627 Ba\n0.333333 0.666667 0.991627 Ba\n0.829595 0.170405 0.190505 Fe\n0.659191 0.829595 0.690505 Fe\n0.170405 0.340809 0.690505 Fe\n0.829595 0.659191 0.190505 Fe\n0.340809 0.170405 0.190505 Fe\n0.170405 0.829595 0.690505 Fe\n0.000000 0.000000 0.449309 Fe\n0.000000 0.000000 0.949309 Fe\n0.846150 0.153850 0.014601 O\n0.692300 0.846150 0.514601 O\n0.153850 0.307700 0.514601 O\n0.846150 0.692300 0.014601 O\n0.307700 0.153850 0.014601 O\n0.153850 0.846150 0.514601 O\n0.000000 0.000000 0.759148 O\n0.000000 0.000000 0.259148 O\n0.513544 0.486456 0.246216 O\n0.027089 0.513544 0.746216 O\n0.486456 0.972911 0.746216 O\n0.513544 0.027089 0.246216 O\n0.486456 0.513544 0.746216 O\n0.972911 0.486456 0.246216 O\n",
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{
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"structure_string": "Bi8 O12\n1.0\n8.075164 0.000000 0.000000\n0.000000 8.075164 0.000000\n0.000000 0.000000 5.726704\nBi O\n8 12\ndirect\n0.764958 0.466953 0.744434 Bi\n0.235042 0.533047 0.744434 Bi\n0.466953 0.235042 0.255566 Bi\n0.533047 0.764958 0.255566 Bi\n0.966953 0.264958 0.244434 Bi\n0.735042 0.966953 0.755566 Bi\n0.264958 0.033047 0.755566 Bi\n0.033047 0.735042 0.244434 Bi\n0.000000 0.500000 0.569979 O\n0.500000 0.000000 0.430021 O\n0.500000 0.000000 0.930021 O\n0.000000 0.500000 0.069979 O\n0.712683 0.327436 0.430813 O\n0.287317 0.672564 0.430813 O\n0.327436 0.287317 0.569187 O\n0.672564 0.712683 0.569187 O\n0.172564 0.787317 0.930813 O\n0.212683 0.172564 0.069187 O\n0.787317 0.827436 0.069187 O\n0.827436 0.212683 0.930813 O\n",
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{
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"structure_string": "Hf6 Si6 Ni4\n1.0\n1.932070 -4.924908 0.000000\n1.932070 4.924908 0.000000\n0.000000 0.000000 12.905553\nHf Si Ni\n6 6 4\ndirect\n0.134438 0.865562 0.250000 Hf\n0.865562 0.134438 0.750000 Hf\n0.573204 0.426796 0.617586 Hf\n0.426796 0.573204 0.382414 Hf\n0.426796 0.573204 0.117586 Hf\n0.573204 0.426796 0.882414 Hf\n0.841232 0.158768 0.250000 Si\n0.158768 0.841232 0.750000 Si\n0.888057 0.111943 0.540699 Si\n0.111943 0.888057 0.459301 Si\n0.111943 0.888057 0.040699 Si\n0.888057 0.111943 0.959301 Si\n0.281800 0.718200 0.910774 Ni\n0.718200 0.281800 0.089226 Ni\n0.718200 0.281800 0.410774 Ni\n0.281800 0.718200 0.589226 Ni\n",
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{
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"structure_string": "Zn2 Sn2 P4\n1.0\n-2.853294 2.853294 5.718979\n2.853294 -2.853294 5.718979\n2.853294 2.853294 -5.718979\nZn Sn P\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.375000 0.353448 0.478448 P\n0.646552 0.125000 0.021552 P\n0.103448 0.625000 0.978448 P\n0.875000 0.896552 0.521552 P\n",
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{
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{
"id": "mp-28024",
"created_at": "2022-09-04T14:47:57.350338Z",
"structure_string": "Y4 Si4 Pd8\n1.0\n5.536181 0.000000 0.000000\n0.000000 7.009694 0.000000\n0.000000 0.000000 7.368146\nY Si Pd\n4 4 8\ndirect\n0.139533 0.250000 0.971628 Y\n0.360467 0.250000 0.471628 Y\n0.639533 0.750000 0.528372 Y\n0.860467 0.750000 0.028372 Y\n0.359527 0.750000 0.877943 Si\n0.640473 0.250000 0.122057 Si\n0.859527 0.250000 0.622057 Si\n0.140473 0.750000 0.377943 Si\n0.094840 0.552136 0.677465 Pd\n0.094840 0.947864 0.677465 Pd\n0.405160 0.552136 0.177465 Pd\n0.905160 0.447864 0.322535 Pd\n0.594840 0.447864 0.822535 Pd\n0.905160 0.052136 0.322535 Pd\n0.405160 0.947864 0.177465 Pd\n0.594840 0.052136 0.822535 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Y",
"density": 7.661846695774963,
"density_atomic": 0.05595674189180983,
"volume": 285.93516096657976,
"volume_molar": 10.762136172337508,
"formula_full": "Y4 Si4 Pd8",
"formula_reduced": "YSiPd2",
"formula_anonymous": "ABC2",
"energy": -104.74206996,
"energy_per_atom": -6.5463793725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.74206996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.311000Z",
"spacegroup": 62
},
{
"id": "mp-1284576",
"created_at": "2022-09-04T14:47:57.356028Z",
"structure_string": "Li2 Cr4 O8\n1.0\n0.001109 -1.543296 2.520942\n-1.689664 4.083172 2.499465\n-8.775304 -4.181367 -2.552419\nLi Cr O\n2 4 8\ndirect\n0.502682 0.500085 0.999966 Li\n0.497488 0.999638 0.499973 Li\n0.000476 0.250169 0.750155 Cr\n0.499468 0.249616 0.249849 Cr\n0.999387 0.749776 0.249872 Cr\n0.500690 0.750515 0.750223 Cr\n0.999887 0.104149 0.355641 O\n0.000163 0.604906 0.855994 O\n0.999043 0.395083 0.144068 O\n0.000984 0.895824 0.644404 O\n0.484820 0.631350 0.352018 O\n0.515006 0.132040 0.852393 O\n0.513841 0.868075 0.147518 O\n0.486066 0.368775 0.647926 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9083745937550862,
"density_atomic": 0.09418437100941818,
"volume": 148.64461958980476,
"volume_molar": 6.393991588474699,
"formula_full": "Li2 Cr4 O8",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -112.80983982,
"energy_per_atom": -8.05784570142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.31783982,
"band_gap": 1.0084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.320000Z",
"spacegroup": 13
}
]
}