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{
"id": "mp-1516294",
"created_at": "2022-09-04T14:41:46.357039Z",
"structure_string": "Ba1 Sr1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.186562 -4.186562\n4.186562 0.000000 -4.186562\n4.186562 -4.186562 -0.000000\nBa Sr Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Sn\n0.751482 0.248518 0.248518 O\n0.248518 0.751482 0.751482 O\n0.751482 0.248518 0.751482 O\n0.248518 0.751482 0.248518 O\n0.751482 0.751482 0.248518 O\n0.248518 0.248518 0.751482 O\n",
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{
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"structure_string": "Ba1 Ti1 Mn1 Nb1 O6\n1.0\n-0.000000 -4.024881 -4.024881\n4.024881 -0.000000 -4.024881\n4.024881 -4.024881 0.000000\nBa Ti Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Mn\n0.000000 -0.000000 -0.000000 Nb\n0.747635 0.252365 0.252365 O\n0.252365 0.747635 0.747635 O\n0.747635 0.252365 0.747635 O\n0.252365 0.747635 0.252365 O\n0.747635 0.747635 0.252365 O\n0.252365 0.252365 0.747635 O\n",
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"formula_full": "Ba1 Ti1 Mn1 Nb1 O6",
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{
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"structure_string": "Sr1 Ca1 Mn1 Nb1 O6\n1.0\n0.000000 -4.003515 -4.003515\n4.003515 0.000000 -4.003515\n4.003515 -4.003515 0.000000\nSr Ca Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.749124 0.250876 0.250876 O\n0.250876 0.749124 0.749124 O\n0.749124 0.250876 0.749124 O\n0.250876 0.749124 0.250876 O\n0.749124 0.749124 0.250876 O\n0.250876 0.250876 0.749124 O\n",
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"formula_full": "Sr1 Ca1 Mn1 Nb1 O6",
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{
"id": "mp-1522067",
"created_at": "2022-09-04T14:43:24.855369Z",
"structure_string": "Ba1 In1 Fe1 W1 O6\n1.0\n-0.000000 -4.066914 -4.066914\n4.066914 0.000000 -4.066914\n4.066914 -4.066914 0.000000\nBa In Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.742402 0.257598 0.257598 O\n0.257598 0.742402 0.742402 O\n0.742402 0.257598 0.742402 O\n0.257598 0.742402 0.257598 O\n0.742402 0.742402 0.257598 O\n0.257598 0.257598 0.742402 O\n",
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"formula_full": "Ba1 In1 Fe1 W1 O6",
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{
"id": "mp-1044069",
"created_at": "2022-09-04T14:42:27.866782Z",
"structure_string": "La2 Zn2 Fe2 W2 O12\n1.0\n0.000414 5.560707 0.012952\n-0.003618 0.021984 7.821346\n5.963299 0.000375 -0.002729\nLa Zn Fe W O\n2 2 2 2 12\ndirect\n0.979757 0.248313 0.060914 La\n0.479514 0.748763 0.439575 La\n0.475228 0.253726 0.387513 Zn\n0.975357 0.753359 0.113465 Zn\n0.998283 0.002992 0.526273 Fe\n0.498623 0.502826 0.975132 Fe\n0.501403 0.996563 0.975980 W\n0.000802 0.496215 0.524139 W\n0.630695 0.752452 0.034697 O\n0.130578 0.252055 0.464895 O\n0.205135 0.938712 0.180165 O\n0.704484 0.439230 0.319153 O\n0.172045 0.549396 0.217577 O\n0.672131 0.049858 0.282516 O\n0.905066 0.748575 0.491698 O\n0.404439 0.248526 0.007565 O\n0.305321 0.552450 0.680906 O\n0.804148 0.052470 0.817908 O\n0.328361 0.957183 0.711368 O\n0.828626 0.456334 0.788561 O\n",
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"elements": [
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"formula_full": "La2 Zn2 Fe2 W2 O12",
"formula_reduced": "LaZnFeWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:47.323000Z",
"spacegroup": 7
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{
"id": "mp-1517800",
"created_at": "2022-09-04T14:43:40.647997Z",
"structure_string": "K1 Pr1 Zn1 W1 O6\n1.0\n0.000000 -4.015272 -4.015272\n4.015272 0.000000 -4.015272\n4.015272 -4.015272 0.000000\nK Pr Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741615 0.258385 0.258385 O\n0.258385 0.741615 0.741615 O\n0.741615 0.258385 0.741615 O\n0.258385 0.741615 0.258385 O\n0.741615 0.741615 0.258385 O\n0.258385 0.258385 0.741615 O\n",
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],
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"formula_full": "K1 Pr1 Zn1 W1 O6",
"formula_reduced": "KPrZnWO6",
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{
"id": "mp-1521220",
"created_at": "2022-09-04T14:43:19.736957Z",
"structure_string": "Ba4 Ca4 Ce4 Sn4 O24\n1.0\n8.494826 0.000000 0.000000\n0.000000 8.483527 0.000000\n0.000000 0.000000 8.478104\nBa Ca Ce Sn O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.748778 0.749334 0.744747 Ce\n0.251222 0.250666 0.744747 Ce\n0.251222 0.749334 0.255253 Ce\n0.748778 0.250666 0.255253 Ce\n0.251387 0.250673 0.256086 Sn\n0.748613 0.749327 0.256086 Sn\n0.748613 0.250673 0.743914 Sn\n0.251387 0.749327 0.743914 Sn\n0.008823 0.206497 0.298874 O\n0.991177 0.793503 0.298874 O\n0.991177 0.206497 0.701126 O\n0.008823 0.793503 0.701126 O\n0.282420 0.006700 0.226810 O\n0.282420 0.993300 0.773190 O\n0.717580 0.993300 0.226810 O\n0.717580 0.006700 0.773190 O\n0.217956 0.272382 0.009656 O\n0.782044 0.272382 0.990344 O\n0.217956 0.727618 0.990344 O\n0.782044 0.727618 0.009656 O\n0.491259 0.304155 0.209706 O\n0.508741 0.695845 0.209706 O\n0.508741 0.304155 0.790294 O\n0.491259 0.695845 0.790294 O\n0.202846 0.490411 0.300380 O\n0.202846 0.509589 0.699620 O\n0.797154 0.509589 0.300380 O\n0.797154 0.490411 0.699620 O\n0.308584 0.210460 0.492903 O\n0.691416 0.210460 0.507097 O\n0.308584 0.789540 0.507097 O\n0.691416 0.789540 0.492903 O\n",
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"formula_full": "Ba4 Ca4 Ce4 Sn4 O24",
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{
"id": "mp-1043865",
"created_at": "2022-09-04T14:42:01.046385Z",
"structure_string": "La2 Mn2 Zn2 Fe2 O12\n1.0\n5.475874 0.000003 0.000005\n0.000002 5.333647 -0.008680\n0.000007 -0.011690 7.665090\nLa Mn Zn Fe O\n2 2 2 2 12\ndirect\n0.029414 0.991655 0.250156 La\n0.470589 0.491656 0.750154 La\n0.504138 0.999949 0.500172 Mn\n0.995843 0.499918 0.000170 Mn\n0.529111 0.519430 0.250645 Zn\n0.970889 0.019430 0.750644 Zn\n0.504194 0.001191 0.001300 Fe\n0.995818 0.501182 0.501295 Fe\n0.017015 0.629912 0.755464 O\n0.197185 0.202101 0.942944 O\n0.205656 0.191286 0.557022 O\n0.294344 0.691285 0.057021 O\n0.302816 0.702102 0.442945 O\n0.482986 0.129912 0.255465 O\n0.535670 0.924442 0.744394 O\n0.728146 0.264826 0.551113 O\n0.734707 0.275227 0.946791 O\n0.765293 0.775227 0.446792 O\n0.771857 0.764827 0.051113 O\n0.964330 0.424443 0.244394 O\n",
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{
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"structure_string": "La2 Mg2 Fe2 Sb2 O12\n1.0\n5.649403 0.000000 0.000000\n0.000000 5.427619 0.000000\n0.000000 5.431081 8.099418\nLa Mg Fe Sb O\n2 2 2 2 12\ndirect\n0.205247 0.734173 0.250852 La\n0.794753 0.734173 0.750852 La\n0.692634 0.274101 0.255981 Mg\n0.307366 0.274101 0.755981 Mg\n0.751162 0.002016 0.998362 Fe\n0.248838 0.002016 0.498362 Fe\n0.746057 0.503430 0.498277 Sb\n0.253943 0.503430 0.998277 Sb\n0.209501 0.879830 0.769245 O\n0.061705 0.256288 0.938502 O\n0.045771 0.601252 0.573152 O\n0.954229 0.601252 0.073152 O\n0.938295 0.256288 0.438502 O\n0.790499 0.879830 0.269245 O\n0.680143 0.165070 0.733299 O\n0.531155 0.720749 0.559486 O\n0.517492 0.363091 0.922844 O\n0.482508 0.363091 0.422844 O\n0.468845 0.720749 0.059486 O\n0.319857 0.165070 0.233299 O\n",
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{
"id": "mp-1521298",
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"structure_string": "Na1 Nb1 In1 W1 O6\n1.0\n-0.000000 -4.027726 -4.027726\n4.027726 0.000000 -4.027726\n4.027726 -4.027726 0.000000\nNa Nb In W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 -0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 W\n0.746405 0.253595 0.253595 O\n0.253595 0.746405 0.746405 O\n0.746405 0.253595 0.746405 O\n0.253595 0.746405 0.253595 O\n0.746405 0.746405 0.253595 O\n0.253595 0.253595 0.746405 O\n",
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{
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"structure_string": "Pr1 Eu1 Hf1 Mn1 O6\n1.0\n-0.000000 -4.049669 -4.049669\n4.049669 -0.000000 -4.049669\n4.049669 -4.049669 0.000000\nPr Eu Hf Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Mn\n0.748600 0.251400 0.251400 O\n0.251400 0.748600 0.748600 O\n0.748600 0.251400 0.748600 O\n0.251400 0.748600 0.251400 O\n0.748600 0.748600 0.251400 O\n0.251400 0.251400 0.748600 O\n",
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"volume_molar": 7.999069695079544,
"formula_full": "Pr1 Eu1 Hf1 Mn1 O6",
"formula_reduced": "PrEuHfMnO6",
"formula_anonymous": "ABCDE6",
"energy": -95.83938408,
"energy_per_atom": -9.583938408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.04938408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.580000Z",
"spacegroup": 216
},
{
"id": "mp-1517759",
"created_at": "2022-09-04T14:44:07.217445Z",
"structure_string": "K1 Pr1 Y1 Nb1 O6\n1.0\n-0.000000 -4.203760 -4.203760\n4.203760 0.000000 -4.203760\n4.203760 -4.203760 -0.000000\nK Pr Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Nb\n0.762195 0.237805 0.237805 O\n0.237805 0.762195 0.762195 O\n0.762195 0.237805 0.762195 O\n0.237805 0.762195 0.237805 O\n0.762195 0.762195 0.237805 O\n0.237805 0.237805 0.762195 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Y",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr-Y",
"density": 5.116759222523113,
"density_atomic": 0.06730638478947297,
"volume": 148.57431477383474,
"volume_molar": 8.947354368885804,
"formula_full": "K1 Pr1 Y1 Nb1 O6",
"formula_reduced": "KPrYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.821679,
"energy_per_atom": -8.3821679,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -79.699679,
"band_gap": 2.4244000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.382000Z",
"spacegroup": 216
}
]
}