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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10237",
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"results": [
{
"id": "mp-1103801",
"created_at": "2022-09-04T14:45:29.064834Z",
"structure_string": "Ba2 U1 P2 O10\n1.0\n0.000000 -5.533347 0.000000\n-6.431919 2.766674 0.000000\n1.547041 0.000000 -6.974586\nBa U P O\n2 1 2 10\ndirect\n0.161136 0.322272 0.202937 Ba\n0.838864 0.677728 0.797063 Ba\n0.500000 0.000000 0.500000 U\n0.143701 0.287402 0.722638 P\n0.856299 0.712598 0.277362 P\n0.467776 0.935552 0.736108 O\n0.532224 0.064448 0.263892 O\n0.912098 0.274080 0.583524 O\n0.361983 0.274080 0.583524 O\n0.087902 0.725920 0.416476 O\n0.638017 0.725920 0.416476 O\n0.251615 0.503231 0.865424 O\n0.748385 0.496769 0.134576 O\n0.050064 0.100128 0.822385 O\n0.949936 0.899872 0.177615 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"U",
"P",
"O"
],
"chemical_system": "Ba-O-P-U",
"density": 4.914366709868219,
"density_atomic": 0.06042885326213889,
"volume": 248.2257926512417,
"volume_molar": 9.96567109072234,
"formula_full": "Ba2 U1 P2 O10",
"formula_reduced": "Ba2U(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -125.44585124,
"energy_per_atom": -8.363056749333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -118.57585124,
"band_gap": 2.1158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234343,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.528000Z",
"spacegroup": 12
},
{
"id": "mp-1205571",
"created_at": "2022-09-04T14:48:30.131333Z",
"structure_string": "Ba3 Pu1 O6\n1.0\n-4.597848 -4.597848 0.000000\n-4.597848 0.000000 -4.597848\n0.000000 -4.597848 -4.597848\nBa Pu O\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pu\n0.775149 0.775149 0.224851 O\n0.224851 0.224851 0.775149 O\n0.775149 0.224851 0.775149 O\n0.224851 0.775149 0.224851 O\n0.224851 0.775149 0.775149 O\n0.775149 0.224851 0.224851 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Pu",
"O"
],
"chemical_system": "Ba-O-Pu",
"density": 6.423327428535911,
"density_atomic": 0.051440617677578925,
"volume": 194.39890987853812,
"volume_molar": 11.706975988791111,
"formula_full": "Ba3 Pu1 O6",
"formula_reduced": "Ba3PuO6",
"formula_anonymous": "AB3C6",
"energy": -80.14940303,
"energy_per_atom": -8.014940303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.02740303,
"band_gap": 0.3789000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.637000Z",
"spacegroup": 225
},
{
"id": "mp-505025",
"created_at": "2022-09-04T14:46:22.829317Z",
"structure_string": "Ba4 Pu4 O12\n1.0\n6.202196 0.000000 0.000000\n0.000000 6.239043 0.000000\n0.000000 0.000000 8.761873\nBa Pu O\n4 4 12\ndirect\n0.985051 0.004604 0.250000 Ba\n0.485051 0.495396 0.250000 Ba\n0.514949 0.504604 0.750000 Ba\n0.014949 0.995396 0.750000 Ba\n0.500000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Pu\n0.000000 0.500000 0.000000 Pu\n0.500000 0.000000 0.500000 Pu\n0.510728 0.931608 0.250000 O\n0.010728 0.568392 0.250000 O\n0.989272 0.431608 0.750000 O\n0.489272 0.068392 0.750000 O\n0.728379 0.271298 0.036419 O\n0.228379 0.228702 0.463581 O\n0.771621 0.771298 0.963581 O\n0.271621 0.728702 0.536419 O\n0.271621 0.728702 0.963581 O\n0.771621 0.771298 0.536419 O\n0.228379 0.228702 0.036419 O\n0.728379 0.271298 0.463581 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Pu",
"O"
],
"chemical_system": "Ba-O-Pu",
"density": 8.41075631518545,
"density_atomic": 0.05898880201489399,
"volume": 339.0474008092287,
"volume_molar": 10.208955859926567,
"formula_full": "Ba4 Pu4 O12",
"formula_reduced": "BaPuO3",
"formula_anonymous": "ABC3",
"energy": -192.88439964,
"energy_per_atom": -9.644219982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.64039964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9973912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.404000Z",
"spacegroup": 62
},
{
"id": "mp-7143",
"created_at": "2022-09-04T14:48:07.138611Z",
"structure_string": "Ba1 Pu1 O3\n1.0\n4.412635 0.000000 0.000000\n0.000000 4.412635 0.000000\n0.000000 0.000000 4.412635\nBa Pu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Pu",
"O"
],
"chemical_system": "Ba-O-Pu",
"density": 8.297389209171369,
"density_atomic": 0.05819370232099462,
"volume": 85.91995010766213,
"volume_molar": 10.348440672810371,
"formula_full": "Ba1 Pu1 O3",
"formula_reduced": "BaPuO3",
"formula_anonymous": "ABC3",
"energy": -48.09921272,
"energy_per_atom": -9.619842543999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.03821271999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.242000Z",
"spacegroup": 221
},
{
"id": "mp-560146",
"created_at": "2022-09-04T14:47:39.770315Z",
"structure_string": "Ba17 Y16 Zn8 Pt4 O57\n1.0\n-11.584392 11.584392 2.889848\n11.584392 -11.584392 2.889848\n11.584392 11.584392 -2.889848\nBa Y Zn Pt O\n17 16 8 4 57\ndirect\n0.932491 0.441502 0.373992 Ba\n0.887845 0.276549 0.164393 Ba\n0.732097 0.189164 0.921261 Ba\n0.276549 0.112155 0.388704 Ba\n0.267903 0.810836 0.078739 Ba\n0.810836 0.732097 0.542933 Ba\n0.067509 0.558498 0.626008 Ba\n0.658234 0.649805 0.308039 Ba\n0.441502 0.067509 0.509011 Ba\n0.189164 0.267903 0.457067 Ba\n0.558498 0.932491 0.490989 Ba\n0.112155 0.723451 0.835607 Ba\n0.341766 0.350195 0.691961 Ba\n0.723451 0.887845 0.611296 Ba\n0.649805 0.341766 0.991571 Ba\n0.350195 0.658234 0.008429 Ba\n0.000000 0.000000 0.000000 Ba\n0.749649 0.506621 0.256270 Y\n0.673692 0.049487 0.723179 Y\n0.493379 0.749649 0.243027 Y\n0.511798 0.400191 0.911989 Y\n0.950513 0.673692 0.624205 Y\n0.250351 0.493379 0.743730 Y\n0.400191 0.488202 0.888393 Y\n0.172046 0.947586 0.119632 Y\n0.488202 0.599809 0.088011 Y\n0.506621 0.250351 0.756973 Y\n0.049487 0.326308 0.375795 Y\n0.052414 0.172046 0.224459 Y\n0.947586 0.827954 0.775541 Y\n0.599809 0.511798 0.111607 Y\n0.326308 0.950513 0.276821 Y\n0.827954 0.052414 0.880368 Y\n0.787777 0.379063 0.166841 Zn\n0.620937 0.787777 0.408714 Zn\n0.076025 0.866231 0.942256 Zn\n0.133769 0.076025 0.209793 Zn\n0.212223 0.620937 0.833159 Zn\n0.923975 0.133769 0.057744 Zn\n0.866231 0.923975 0.790207 Zn\n0.379063 0.212223 0.591286 Zn\n0.583059 0.144221 0.727281 Pt\n0.855779 0.583059 0.438838 Pt\n0.416941 0.855779 0.272719 Pt\n0.144221 0.416941 0.561162 Pt\n0.631761 0.399134 0.520671 O\n0.239618 0.701011 0.940629 O\n0.280600 0.925025 0.689544 O\n0.591056 0.280600 0.355575 O\n0.230886 0.391475 0.622361 O\n0.927554 0.779680 0.204127 O\n0.298989 0.239618 0.538607 O\n0.111091 0.631761 0.232628 O\n0.769114 0.608525 0.377639 O\n0.684302 0.660012 0.844695 O\n0.701011 0.760382 0.461393 O\n0.496864 0.177378 0.175871 O\n0.840199 0.842276 0.682476 O\n0.408944 0.719400 0.644425 O\n0.160393 0.315698 0.975710 O\n0.822622 0.998493 0.319486 O\n0.723426 0.927554 0.147873 O\n0.399134 0.878463 0.767372 O\n0.055081 0.435646 0.490726 O\n0.121537 0.888909 0.520671 O\n0.235481 0.591056 0.310456 O\n0.184683 0.160393 0.844695 O\n0.878463 0.111091 0.479329 O\n0.276574 0.072446 0.852127 O\n0.391475 0.769114 0.160588 O\n0.503136 0.822622 0.824129 O\n0.424447 0.276574 0.204127 O\n0.998493 0.679007 0.175871 O\n0.842276 0.159801 0.002077 O\n0.925025 0.235481 0.644425 O\n0.320993 0.496864 0.319486 O\n0.944919 0.564354 0.509274 O\n0.679007 0.503136 0.680514 O\n0.072446 0.220320 0.795873 O\n0.177378 0.001507 0.680514 O\n0.660012 0.815317 0.975710 O\n0.001507 0.320993 0.824129 O\n0.435646 0.944919 0.380565 O\n0.564354 0.055081 0.619435 O\n0.764519 0.408944 0.689544 O\n0.779680 0.575553 0.852127 O\n0.888909 0.368239 0.767372 O\n0.608525 0.230886 0.839412 O\n0.074975 0.764519 0.355575 O\n0.220320 0.424447 0.147873 O\n0.315698 0.339988 0.155305 O\n0.339988 0.184683 0.024290 O\n0.500000 0.500000 0.000000 O\n0.719400 0.074975 0.310456 O\n0.815317 0.839607 0.155305 O\n0.368239 0.600866 0.479329 O\n0.760382 0.298989 0.059371 O\n0.157724 0.840199 0.997923 O\n0.839607 0.684302 0.024290 O\n0.159801 0.157724 0.317524 O\n0.600866 0.121537 0.232628 O\n0.575553 0.723426 0.795873 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Y-Zn",
"density": 6.3934160253597785,
"density_atomic": 0.0657534720075025,
"volume": 1551.248882923806,
"volume_molar": 9.158665810548943,
"formula_full": "Ba17 Y16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Y16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -755.3483836,
"energy_per_atom": -7.405376309803922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -716.1893836,
"band_gap": 2.2817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.497000Z",
"spacegroup": 87
},
{
"id": "mp-680165",
"created_at": "2022-09-04T14:42:53.707428Z",
"structure_string": "Ba17 Yb16 Zn8 Pt4 O57\n1.0\n-11.496065 11.496065 2.872128\n11.496065 -11.496065 2.872128\n11.496065 11.496065 -2.872128\nBa Yb Zn Pt O\n17 16 8 4 57\ndirect\n0.108859 0.272308 0.381167 Ba\n0.067720 0.440837 0.508557 Ba\n0.272308 0.891141 0.163449 Ba\n0.932280 0.559163 0.491443 Ba\n0.352629 0.347312 0.699940 Ba\n0.266236 0.187458 0.453694 Ba\n0.559163 0.067720 0.626884 Ba\n0.440837 0.932280 0.373116 Ba\n0.891141 0.727692 0.618833 Ba\n0.727692 0.108859 0.836551 Ba\n0.187458 0.733764 0.921223 Ba\n0.347312 0.647371 0.994683 Ba\n0.647371 0.652688 0.300060 Ba\n0.652688 0.352629 0.005317 Ba\n0.812542 0.266236 0.078777 Ba\n0.000000 0.000000 0.000000 Ba\n0.733764 0.812542 0.546306 Ba\n0.494431 0.251878 0.746309 Yb\n0.600152 0.490403 0.090555 Yb\n0.490403 0.399848 0.890250 Yb\n0.051878 0.828235 0.880113 Yb\n0.509597 0.600152 0.109750 Yb\n0.948122 0.171765 0.119887 Yb\n0.251878 0.505569 0.757447 Yb\n0.050134 0.676724 0.726858 Yb\n0.399848 0.509597 0.909445 Yb\n0.171765 0.051878 0.223643 Yb\n0.505569 0.748122 0.253691 Yb\n0.828235 0.948122 0.776357 Yb\n0.323276 0.050134 0.373411 Yb\n0.949866 0.323276 0.273142 Yb\n0.676724 0.949866 0.626589 Yb\n0.748122 0.494431 0.242553 Yb\n0.130339 0.927000 0.057339 Zn\n0.380021 0.786211 0.166232 Zn\n0.786211 0.619979 0.406190 Zn\n0.213789 0.380021 0.593810 Zn\n0.927000 0.869661 0.796662 Zn\n0.619979 0.213789 0.833768 Zn\n0.073000 0.130339 0.203338 Zn\n0.869661 0.073000 0.942661 Zn\n0.144516 0.583161 0.727677 Pt\n0.855484 0.416839 0.272323 Pt\n0.583161 0.855484 0.438645 Pt\n0.416839 0.144516 0.561355 Pt\n0.005802 0.176838 0.677736 O\n0.282629 0.596325 0.361905 O\n0.877732 0.394379 0.767523 O\n0.937470 0.726140 0.145853 O\n0.373143 0.889790 0.767523 O\n0.234421 0.920724 0.638095 O\n0.762951 0.702319 0.465270 O\n0.155754 0.163226 0.318980 O\n0.845990 0.826186 0.158118 O\n0.626857 0.110210 0.232477 O\n0.176838 0.499102 0.171036 O\n0.331931 0.312127 0.158118 O\n0.419712 0.208382 0.145853 O\n0.668069 0.687873 0.841882 O\n0.823162 0.500898 0.828964 O\n0.237049 0.297681 0.534730 O\n0.499102 0.328066 0.322264 O\n0.791618 0.937470 0.211330 O\n0.596325 0.234421 0.313697 O\n0.717371 0.403675 0.638095 O\n0.227661 0.609576 0.837236 O\n0.500000 0.500000 0.000000 O\n0.273860 0.419712 0.211330 O\n0.671934 0.994198 0.171036 O\n0.208382 0.062530 0.788670 O\n0.500898 0.671934 0.677736 O\n0.580288 0.791618 0.854147 O\n0.438100 0.058609 0.496709 O\n0.122268 0.605621 0.232477 O\n0.062530 0.273860 0.854147 O\n0.079276 0.717371 0.313697 O\n0.765579 0.079276 0.361905 O\n0.702319 0.237049 0.939368 O\n0.312127 0.154010 0.980196 O\n0.110210 0.877732 0.483353 O\n0.403675 0.765579 0.686303 O\n0.154010 0.173814 0.841882 O\n0.844246 0.836774 0.681020 O\n0.605621 0.373143 0.483353 O\n0.994198 0.823162 0.322264 O\n0.173814 0.331931 0.019804 O\n0.920724 0.282629 0.686303 O\n0.836774 0.155754 0.992528 O\n0.889790 0.122268 0.516647 O\n0.297681 0.762951 0.060632 O\n0.609576 0.772339 0.381915 O\n0.687873 0.845990 0.019804 O\n0.394379 0.626857 0.516647 O\n0.772339 0.390424 0.162764 O\n0.390424 0.227661 0.618085 O\n0.058609 0.561900 0.620508 O\n0.561900 0.941391 0.503291 O\n0.726140 0.580288 0.788670 O\n0.328066 0.005802 0.828964 O\n0.826186 0.668069 0.980196 O\n0.941391 0.438100 0.379492 O\n0.163226 0.844246 0.007472 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Ba",
"Yb",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Yb-Zn",
"density": 8.004333206357026,
"density_atomic": 0.06717968578118422,
"volume": 1518.3161221121445,
"volume_molar": 8.964228828957532,
"formula_full": "Ba17 Yb16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Yb16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -637.99750602,
"energy_per_atom": -6.254877509999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -598.83850602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.911000Z",
"spacegroup": 87
},
{
"id": "mp-557741",
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