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{
"id": "mp-33606",
"created_at": "2022-09-04T14:48:20.628806Z",
"structure_string": "Ba2 Pr4 Se8\n1.0\n-4.635044 4.635044 4.622611\n4.635044 -4.635044 4.622611\n4.635044 4.635044 -4.622611\nBa Pr Se\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.749317 0.375000 0.874317 Pr\n0.625000 0.499317 0.374317 Pr\n0.500683 0.875000 0.125683 Pr\n0.125000 0.250683 0.625683 Pr\n0.390839 0.144737 0.909832 Se\n0.731007 0.984905 0.590168 Se\n0.518993 0.609161 0.753898 Se\n0.234905 0.481007 0.090168 Se\n0.394737 0.140839 0.409832 Se\n0.859161 0.268993 0.253898 Se\n0.015095 0.605263 0.746102 Se\n0.855263 0.765095 0.246102 Se\n",
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"density": 6.144703212193494,
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"spacegroup": 122
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{
"id": "mp-36223",
"created_at": "2022-09-04T14:39:20.596286Z",
"structure_string": "Ba2 Pr4 S8\n1.0\n-4.452385 4.452385 4.447828\n4.452385 -4.452385 4.447828\n4.452385 4.452385 -4.447828\nBa Pr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.625000 0.998362 0.873362 Pr\n0.001638 0.875000 0.626638 Pr\n0.125000 0.751638 0.126638 Pr\n0.248362 0.375000 0.373362 Pr\n0.891655 0.981350 0.245979 S\n0.514628 0.768650 0.410305 S\n0.895676 0.485372 0.254021 S\n0.231350 0.641655 0.745979 S\n0.735372 0.645676 0.754021 S\n0.354324 0.108345 0.089695 S\n0.018650 0.264628 0.910305 S\n0.358345 0.104324 0.589695 S\n",
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"elements": [
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"volume": 352.6902043651537,
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"formula_full": "Ba2 Pr4 S8",
"formula_reduced": "Ba(PrS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.6455163,
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"updated_at": "2021-11-28T01:34:24.857000Z",
"spacegroup": 122
},
{
"id": "mp-9759",
"created_at": "2022-09-04T14:39:25.975120Z",
"structure_string": "Ba2 Pr4 Pd2 O10\n1.0\n6.864522 0.000000 0.000000\n0.000000 6.864522 0.000000\n0.000000 0.000000 5.996895\nBa Pr Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.673679 0.173679 0.500000 Pr\n0.173679 0.326321 0.500000 Pr\n0.826321 0.673679 0.500000 Pr\n0.326321 0.826321 0.500000 Pr\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.140384 0.640384 0.250153 O\n0.859616 0.359616 0.250153 O\n0.359616 0.140384 0.250153 O\n0.640384 0.859616 0.250153 O\n0.140384 0.640384 0.749847 O\n0.640384 0.859616 0.749847 O\n0.859616 0.359616 0.749847 O\n0.359616 0.140384 0.749847 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Pd-Pr",
"density": 7.1168649407616495,
"density_atomic": 0.06369795032821411,
"volume": 282.5836609694983,
"volume_molar": 9.454214349080205,
"formula_full": "Ba2 Pr4 Pd2 O10",
"formula_reduced": "BaPr2PdO5",
"formula_anonymous": "ABC2D5",
"energy": -135.91661374,
"energy_per_atom": -7.550922985555555,
"energy_above_hull": null,
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"energy_uncorrected": -129.04661374,
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"updated_at": "2021-11-28T01:34:31.571000Z",
"spacegroup": 127
},
{
"id": "mp-1227914",
"created_at": "2022-09-04T14:44:51.852907Z",
"structure_string": "Ba2 Pr4 Mn6 O18\n1.0\n2.791708 4.854279 0.000000\n-2.791708 4.854279 0.000000\n0.000000 0.185290 13.699725\nBa Pr Mn O\n2 4 6 18\ndirect\n0.505830 0.505830 0.749966 Ba\n0.494170 0.494170 0.250034 Ba\n0.824242 0.824242 0.075976 Pr\n0.159044 0.159044 0.419457 Pr\n0.840956 0.840956 0.580543 Pr\n0.175758 0.175758 0.924024 Pr\n0.500000 0.500000 0.500000 Mn\n0.836629 0.836629 0.830383 Mn\n0.163371 0.163371 0.169617 Mn\n0.500000 0.500000 0.000000 Mn\n0.831193 0.831193 0.332619 Mn\n0.168807 0.168807 0.667381 Mn\n0.824192 0.296877 0.586210 O\n0.142204 0.643450 0.930877 O\n0.469273 0.989728 0.266212 O\n0.010272 0.530727 0.733788 O\n0.356550 0.857796 0.069123 O\n0.703123 0.175808 0.413790 O\n0.296877 0.824192 0.586210 O\n0.643450 0.142204 0.930877 O\n0.989728 0.469273 0.266212 O\n0.530727 0.010272 0.733788 O\n0.857796 0.356550 0.069123 O\n0.175808 0.703123 0.413790 O\n0.688570 0.688570 0.440965 O\n0.029779 0.029779 0.776545 O\n0.341142 0.341142 0.092959 O\n0.658858 0.658858 0.907041 O\n0.970221 0.970221 0.223455 O\n0.311430 0.311430 0.559035 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Pr",
"density": 6.5109549575003465,
"density_atomic": 0.08079503709264663,
"volume": 371.3099353565416,
"volume_molar": 7.453602321011981,
"formula_full": "Ba2 Pr4 Mn6 O18",
"formula_reduced": "BaPr2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -249.83205718,
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"energy_uncorrected": -227.45805718,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.178000Z",
"spacegroup": 12
},
{
"id": "mp-16124",
"created_at": "2022-09-04T14:41:07.576685Z",
"structure_string": "Ba2 Pr4 Mn2 S10\n1.0\n-3.984855 3.984855 6.888743\n3.984855 -3.984855 6.888743\n3.984855 3.984855 -6.888743\nBa Pr Mn S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.838097 0.661903 0.500000 Pr\n0.661903 0.161903 0.823807 Pr\n0.338097 0.838097 0.176193 Pr\n0.161903 0.338097 0.500000 Pr\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.983901 0.483901 0.199802 S\n0.715901 0.215901 0.199802 S\n0.016099 0.516099 0.800198 S\n0.516099 0.715901 0.500000 S\n0.215901 0.016099 0.500000 S\n0.483901 0.284099 0.500000 S\n0.784099 0.983901 0.500000 S\n0.284099 0.784099 0.800198 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ba-Mn-Pr-S",
"density": 4.815272912301265,
"density_atomic": 0.04113840837381829,
"volume": 437.5473119046515,
"volume_molar": 14.638730563607973,
"formula_full": "Ba2 Pr4 Mn2 S10",
"formula_reduced": "BaPr2MnS5",
"formula_anonymous": "ABC2D5",
"energy": -119.40817875,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:11.384000Z",
"spacegroup": 140
},
{
"id": "mp-10912",
"created_at": "2022-09-04T14:42:49.425200Z",
"structure_string": "Ba2 Pr4 Fe2 S10\n1.0\n-3.972867 3.972867 6.765882\n3.972867 -3.972867 6.765882\n3.972867 3.972867 -6.765882\nBa Pr Fe S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.838077 0.661923 0.500000 Pr\n0.661923 0.161923 0.823846 Pr\n0.338077 0.838077 0.176154 Pr\n0.161923 0.338077 0.500000 Pr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.988536 0.488536 0.204580 S\n0.716044 0.216044 0.204580 S\n0.011464 0.511464 0.795420 S\n0.511464 0.716044 0.500000 S\n0.216044 0.011464 0.500000 S\n0.488536 0.283956 0.500000 S\n0.783956 0.988536 0.500000 S\n0.283956 0.783956 0.795420 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 18,
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"elements": [
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"density": 4.939396542461241,
"density_atomic": 0.042138594093951216,
"volume": 427.16185451910485,
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"formula_full": "Ba2 Pr4 Fe2 S10",
"formula_reduced": "BaPr2FeS5",
"formula_anonymous": "ABC2D5",
"energy": -116.62216381,
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"updated_at": "2021-11-28T01:35:55.166000Z",
"spacegroup": 140
},
{
"id": "mp-20212",
"created_at": "2022-09-04T14:42:08.087068Z",
"structure_string": "Ba2 Pr4 Cu2 O10\n1.0\n6.820168 0.000000 0.000000\n0.000000 6.820168 0.000000\n0.000000 0.000000 5.902723\nBa Pr Cu O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.326807 0.826807 0.500000 Pr\n0.826807 0.673193 0.500000 Pr\n0.173193 0.326807 0.500000 Pr\n0.673193 0.173193 0.500000 Pr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.138600 0.638600 0.241866 O\n0.861400 0.361400 0.241866 O\n0.361400 0.138600 0.241866 O\n0.638600 0.861400 0.241866 O\n0.138600 0.638600 0.758134 O\n0.638600 0.861400 0.758134 O\n0.361400 0.138600 0.758134 O\n0.861400 0.361400 0.758134 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"density": 6.80615936619933,
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"volume": 274.5633396396074,
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"formula_full": "Ba2 Pr4 Cu2 O10",
"formula_reduced": "BaPr2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -133.55781365,
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"spacegroup": 127
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{
"id": "mp-16451",
"created_at": "2022-09-04T14:48:10.738353Z",
"structure_string": "Ba2 Pr4 Co2 S10\n1.0\n-3.963362 3.963362 6.764534\n3.963362 -3.963362 6.764534\n3.963362 3.963362 -6.764534\nBa Pr Co S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.336784 0.163216 0.500000 Pr\n0.163216 0.663216 0.826432 Pr\n0.836784 0.336784 0.173568 Pr\n0.663216 0.836784 0.500000 Pr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.490928 0.990928 0.209267 S\n0.218338 0.718338 0.209267 S\n0.509072 0.009072 0.790733 S\n0.009072 0.218338 0.500000 S\n0.718338 0.509072 0.500000 S\n0.990928 0.781662 0.500000 S\n0.281662 0.490928 0.500000 S\n0.781662 0.281662 0.790733 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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"density": 4.988235521253517,
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"volume": 425.0356494064992,
"volume_molar": 14.220136159688602,
"formula_full": "Ba2 Pr4 Co2 S10",
"formula_reduced": "BaPr2CoS5",
"formula_anonymous": "ABC2D5",
"energy": -113.38493807,
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{
"id": "mp-1227898",
"created_at": "2022-09-04T14:39:34.902323Z",
"structure_string": "Ba2 Pr2 Ta2 Co2 O12\n1.0\n5.828780 0.000000 0.000000\n0.000000 5.753987 0.000000\n0.000000 5.729417 8.074158\nBa Pr Ta Co O\n2 2 2 2 12\ndirect\n0.761095 0.749069 0.749735 Ba\n0.238905 0.749069 0.249735 Ba\n0.700562 0.269577 0.247257 Pr\n0.299438 0.269577 0.747257 Pr\n0.758057 0.999056 0.000232 Ta\n0.241943 0.999056 0.500232 Ta\n0.753626 0.502138 0.498146 Co\n0.246374 0.502138 0.998146 Co\n0.047074 0.675047 0.546166 O\n0.952926 0.675047 0.046166 O\n0.485062 0.276467 0.471727 O\n0.514938 0.276467 0.971727 O\n0.497776 0.729386 0.534250 O\n0.502224 0.729386 0.034250 O\n0.968242 0.242485 0.453510 O\n0.031758 0.242485 0.953510 O\n0.241107 0.857087 0.741771 O\n0.758893 0.857087 0.241771 O\n0.277923 0.199688 0.257207 O\n0.722077 0.199688 0.757207 O\n",
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"volume": 270.79695948692034,
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"formula_full": "Ba2 Pr2 Ta2 Co2 O12",
"formula_reduced": "BaPrTaCoO6",
"formula_anonymous": "ABCDE6",
"energy": -170.63913028000002,
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"updated_at": "2021-11-28T01:34:28.802000Z",
"spacegroup": 7
},
{
"id": "mp-6910",
"created_at": "2022-09-04T14:43:38.629103Z",
"structure_string": "Ba2 Pr2 O6\n1.0\n5.527062 -3.246275 0.000000\n5.527062 3.246275 0.000000\n3.620389 0.000000 5.289565\nBa Pr O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.163088 0.750000 0.336912 O\n0.336912 0.163088 0.750000 O\n0.750000 0.336912 0.163088 O\n0.836912 0.250000 0.663088 O\n0.250000 0.663088 0.836912 O\n0.663088 0.836912 0.250000 O\n",
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"volume": 189.81459273707017,
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"formula_full": "Ba2 Pr2 O6",
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"formula_anonymous": "ABC3",
"energy": -72.7548813,
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"updated_at": "2021-11-28T01:36:17.142000Z",
"spacegroup": 167
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{
"id": "mp-6909",
"created_at": "2022-09-04T14:47:01.455386Z",
"structure_string": "Ba2 Pr2 O6\n1.0\n-3.214575 3.231548 4.569027\n3.214575 -3.231548 4.569027\n3.214575 3.231548 -4.569027\nBa Pr O\n2 2 6\ndirect\n0.230772 0.250000 0.980772 Ba\n0.769228 0.750000 0.019228 Ba\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.810694 0.810694 0.500000 O\n0.189306 0.689306 0.000000 O\n0.189306 0.189306 0.500000 O\n0.810694 0.310694 0.000000 O\n0.351190 0.750000 0.601190 O\n0.648810 0.250000 0.398810 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Pr",
"density": 5.706750605022721,
"density_atomic": 0.05267227907541874,
"volume": 189.85318606930812,
"volume_molar": 11.433226102438447,
"formula_full": "Ba2 Pr2 O6",
"formula_reduced": "BaPrO3",
"formula_anonymous": "ABC3",
"energy": -72.81422177,
"energy_per_atom": -7.2814221770000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.69222177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0037388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.279000Z",
"spacegroup": 74
},
{
"id": "mp-1519531",
"created_at": "2022-09-04T14:46:11.693364Z",
"structure_string": "Ba2 Pr2 Eu2 W2 O12\n1.0\n6.028671 0.007355 -0.022785\n0.002902 6.086373 -0.005880\n-0.036689 -0.013812 8.595777\nBa Pr Eu W O\n2 2 2 2 12\ndirect\n0.507911 0.531856 0.250358 Ba\n0.492089 0.468144 0.749642 Ba\n-0.000000 0.500000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.991181 0.044471 0.252101 Eu\n0.008819 0.955529 0.747899 Eu\n0.500000 -0.000000 0.000000 W\n-0.000000 0.500000 0.500000 W\n0.226922 0.188030 0.950413 O\n0.265345 0.699396 0.535544 O\n0.773078 0.811970 0.049587 O\n0.734655 0.300604 0.464456 O\n0.306978 0.739007 0.954568 O\n0.179341 0.226857 0.545024 O\n0.693022 0.260993 0.045432 O\n0.820659 0.773143 0.454976 O\n0.404537 0.996168 0.228906 O\n0.071079 0.460214 0.268581 O\n0.595463 0.003832 0.771094 O\n0.928921 0.539786 0.731419 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-O-Pr-W",
"density": 7.476554815199268,
"density_atomic": 0.06341217312095426,
"volume": 315.3968554563082,
"volume_molar": 9.496821294096309,
"formula_full": "Ba2 Pr2 Eu2 W2 O12",
"formula_reduced": "BaPrEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -179.74578733,
"energy_per_atom": -8.9872893665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.62578733,
"band_gap": 0.2355999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.344000Z",
"spacegroup": 2
}
]
}