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{
"id": "mp-673047",
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"structure_string": "Cu6 P6 O24\n1.0\n5.107673 -7.111025 0.000000\n5.107673 7.111025 0.000000\n-4.792468 0.000000 7.327158\nCu P O\n6 6 24\ndirect\n0.472765 0.241900 0.056257 Cu\n0.241900 0.056257 0.472765 Cu\n0.056257 0.472765 0.241900 Cu\n0.767648 0.963955 0.547088 Cu\n0.547088 0.767648 0.963955 Cu\n0.963955 0.547088 0.767648 Cu\n0.716476 0.119992 0.906164 P\n0.208147 0.429991 0.609876 P\n0.429991 0.609876 0.208147 P\n0.609876 0.208147 0.429991 P\n0.119992 0.906164 0.716476 P\n0.906164 0.716476 0.119992 P\n0.297369 0.618679 0.286866 O\n0.700332 0.081173 0.408107 O\n0.408107 0.700332 0.081173 O\n0.411235 0.091955 0.382019 O\n0.659598 0.005206 0.704668 O\n0.002440 0.918389 0.267728 O\n0.618679 0.286866 0.297369 O\n0.366533 0.626945 0.711531 O\n0.005206 0.704668 0.659598 O\n0.626945 0.711531 0.366533 O\n0.215862 0.914287 0.594823 O\n0.918389 0.267728 0.002440 O\n0.001346 0.002161 0.692624 O\n0.914287 0.594823 0.215862 O\n0.704668 0.659598 0.005206 O\n0.002161 0.692624 0.001346 O\n0.091955 0.382019 0.411235 O\n0.594823 0.215862 0.914287 O\n0.286866 0.297369 0.618679 O\n0.081173 0.408107 0.700332 O\n0.267728 0.002440 0.918389 O\n0.692624 0.001346 0.002161 O\n0.382019 0.411235 0.091955 O\n0.711531 0.366533 0.626945 O\n",
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{
"id": "mp-1096691",
"created_at": "2022-09-04T14:40:35.164309Z",
"structure_string": "Sr2 Tl1 Pb1\n1.0\n-6.598010 6.922155 9.791845\n6.598010 -6.922155 9.791845\n6.598010 6.922155 -9.791845\nSr Tl Pb\n2 1 1\ndirect\n0.000000 0.251413 0.251413 Sr\n0.000000 0.748587 0.748587 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Pb\n",
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"density_atomic": 0.0022360483015703594,
"volume": 1788.8701228818854,
"volume_molar": 269.32069203383026,
"formula_full": "Sr2 Tl1 Pb1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:03.422000Z",
"spacegroup": 71
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{
"id": "mp-1229068",
"created_at": "2022-09-04T14:40:35.244708Z",
"structure_string": "Al1 Cr3 O8\n1.0\n5.039573 -2.937817 0.000000\n5.039573 2.937817 0.000000\n3.326975 0.000000 4.791587\nAl Cr O\n1 3 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.264954 0.264954 0.264954 O\n0.695832 0.268310 0.268310 O\n0.268310 0.268310 0.695832 O\n0.268310 0.695832 0.268310 O\n0.735046 0.735046 0.735046 O\n0.304168 0.731690 0.731690 O\n0.731690 0.731690 0.304168 O\n0.731690 0.304168 0.731690 O\n",
"nsites": 12,
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"elements": [
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"density": 3.639425287695347,
"density_atomic": 0.08457721732675438,
"volume": 141.88218032332958,
"volume_molar": 7.120287177023275,
"formula_full": "Al1 Cr3 O8",
"formula_reduced": "AlCr3O8",
"formula_anonymous": "AB3C8",
"energy": -95.96983475,
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},
{
"id": "mp-752494",
"created_at": "2022-09-04T14:40:35.167412Z",
"structure_string": "Rb12 Co4 O14\n1.0\n4.841382 -8.385519 0.000000\n4.841382 8.385519 0.000000\n0.000000 0.000000 10.018627\nRb Co O\n12 4 14\ndirect\n0.338543 0.968220 0.875807 Rb\n0.352054 0.962223 0.373111 Rb\n0.031780 0.370324 0.875807 Rb\n0.037777 0.389831 0.373111 Rb\n0.370324 0.338543 0.124193 Rb\n0.389831 0.352054 0.626889 Rb\n0.610169 0.647946 0.373111 Rb\n0.629676 0.661457 0.875807 Rb\n0.962223 0.610169 0.626889 Rb\n0.968220 0.629676 0.124193 Rb\n0.647946 0.037777 0.626889 Rb\n0.661457 0.031780 0.124193 Rb\n0.333333 0.666667 0.684273 Co\n0.333333 0.666667 0.064618 Co\n0.666667 0.333333 0.315727 Co\n0.666667 0.333333 0.935382 Co\n0.169715 0.480126 0.121458 O\n0.174865 0.475693 0.627283 O\n0.300828 0.825135 0.627283 O\n0.310411 0.830285 0.121458 O\n0.333333 0.666667 0.873401 O\n0.519874 0.689589 0.121458 O\n0.524307 0.699172 0.627283 O\n0.475693 0.300828 0.372717 O\n0.480126 0.310411 0.878542 O\n0.666667 0.333333 0.126599 O\n0.689589 0.169715 0.878542 O\n0.699172 0.174865 0.372717 O\n0.825135 0.524307 0.372717 O\n0.830285 0.519874 0.878542 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.0320536500313735,
"density_atomic": 0.036879392012861854,
"volume": 813.4624342379984,
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"formula_full": "Rb12 Co4 O14",
"formula_reduced": "Rb6Co2O7",
"formula_anonymous": "A2B6C7",
"energy": -153.39502151,
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"energy_uncorrected": -137.22502151,
"band_gap": 1.2588,
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"updated_at": "2021-11-28T01:35:03.439000Z",
"spacegroup": 147
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{
"id": "mp-8299",
"created_at": "2022-09-04T14:40:35.180575Z",
"structure_string": "Sr4 As2 O1\n1.0\n-2.441749 2.441749 8.229768\n2.441749 -2.441749 8.229768\n2.441749 2.441749 -8.229768\nSr As O\n4 2 1\ndirect\n0.673824 0.673824 0.000000 Sr\n0.326176 0.326176 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.863941 0.863941 0.000000 As\n0.136059 0.136059 0.000000 As\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 4.368382027072182,
"density_atomic": 0.03566550840250216,
"volume": 196.26805598848284,
"volume_molar": 16.885055140774355,
"formula_full": "Sr4 As2 O1",
"formula_reduced": "Sr4As2O",
"formula_anonymous": "AB2C4",
"energy": -32.96525274,
"energy_per_atom": -4.7093218199999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:06.561000Z",
"spacegroup": 139
},
{
"id": "mp-1103006",
"created_at": "2022-09-04T14:40:35.184254Z",
"structure_string": "Ni1 N6 O4\n1.0\n4.537768 4.322352 0.000000\n-4.537768 4.322352 0.000000\n0.000000 1.012904 3.989486\nNi N O\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.184116 0.184116 0.569432 N\n0.815884 0.815884 0.430568 N\n0.317984 0.749132 0.099835 N\n0.749132 0.317984 0.099835 N\n0.682016 0.250868 0.900165 N\n0.250868 0.682016 0.900165 N\n0.321437 0.321437 0.599089 O\n0.678563 0.678563 0.400911 O\n0.167753 0.167753 0.265922 O\n0.832247 0.832247 0.734078 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ni",
"N",
"O"
],
"chemical_system": "N-Ni-O",
"density": 2.1935410293109947,
"density_atomic": 0.07028834607694552,
"volume": 156.49820509303441,
"volume_molar": 8.56776563416002,
"formula_full": "Ni1 N6 O4",
"formula_reduced": "Ni(N3O2)2",
"formula_anonymous": "AB4C6",
"energy": -78.73149638,
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"updated_at": "2021-11-28T01:34:50.949000Z",
"spacegroup": 12
},
{
"id": "mp-1218138",
"created_at": "2022-09-04T14:40:35.187839Z",
"structure_string": "Ta8 Ni1 C4 S8\n1.0\n8.770052 -3.291460 0.000000\n8.770052 3.291460 0.000000\n7.534744 0.000000 5.565532\nTa Ni C S\n8 1 4 8\ndirect\n0.880665 0.377955 0.377955 Ta\n0.878439 0.878439 0.878439 Ta\n0.377955 0.880665 0.377955 Ta\n0.377955 0.377955 0.880665 Ta\n0.119335 0.622045 0.622045 Ta\n0.121561 0.121561 0.121561 Ta\n0.622045 0.119335 0.622045 Ta\n0.622045 0.622045 0.119335 Ta\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.000000 0.000000 C\n0.722340 0.224257 0.224257 S\n0.724697 0.724697 0.724697 S\n0.224257 0.722340 0.224257 S\n0.224257 0.224257 0.722340 S\n0.277660 0.775743 0.775743 S\n0.275303 0.275303 0.275303 S\n0.775743 0.277660 0.775743 S\n0.775743 0.775743 0.277660 S\n",
"nsites": 21,
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"elements": [
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],
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"volume": 321.31235842836827,
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"formula_full": "Ta8 Ni1 C4 S8",
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"spacegroup": 166
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{
"id": "mp-1186479",
"created_at": "2022-09-04T14:40:35.200513Z",
"structure_string": "Pm2 Si1 Pt1\n1.0\n0.000000 3.624060 3.624060\n3.624060 0.000000 3.624060\n3.624060 3.624060 0.000000\nPm Si Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Pt\n",
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"volume": 95.19543734163884,
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"spacegroup": 225
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{
"id": "mp-756774",
"created_at": "2022-09-04T14:40:35.203926Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n5.178737 -3.031025 0.000000\n5.178737 3.031025 0.000000\n3.404730 0.000000 4.941077\nLi Mn Fe O\n1 3 2 8\ndirect\n0.876903 0.876903 0.876903 Li\n0.506077 0.506077 0.989080 Mn\n0.989080 0.506077 0.506077 Mn\n0.506077 0.989080 0.506077 Mn\n0.502644 0.502644 0.502644 Fe\n0.121197 0.121197 0.121197 Fe\n0.294157 0.737890 0.737890 O\n0.749014 0.749014 0.749014 O\n0.737890 0.294157 0.737890 O\n0.737890 0.737890 0.294157 O\n0.256375 0.256375 0.719445 O\n0.256375 0.719445 0.256375 O\n0.719445 0.256375 0.256375 O\n0.246875 0.246875 0.246875 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.404442760350049,
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"volume": 155.11899847875242,
"volume_molar": 6.672488881351949,
"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -111.79359101,
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"spacegroup": 160
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{
"id": "mp-1229284",
"created_at": "2022-09-04T14:40:35.208686Z",
"structure_string": "Eu8 Mn3 Nb5 O28\n1.0\n3.873838 6.640217 0.000000\n-3.873838 6.640217 0.000000\n0.000000 2.306598 11.757461\nEu Mn Nb O\n8 3 5 28\ndirect\n0.746029 0.507377 0.745103 Eu\n0.492623 0.253971 0.254897 Eu\n0.249374 0.502518 0.751215 Eu\n0.497482 0.750626 0.248785 Eu\n0.011621 0.751730 0.228456 Eu\n0.248270 0.988379 0.771544 Eu\n0.991681 0.238182 0.283978 Eu\n0.761818 0.008319 0.716022 Eu\n0.547935 0.452065 0.500000 Mn\n0.438740 0.561260 0.000000 Mn\n0.149672 0.850328 0.500000 Mn\n0.882525 0.618825 0.994922 Nb\n0.381175 0.117475 0.005078 Nb\n0.118186 0.364028 0.506808 Nb\n0.635972 0.881814 0.493192 Nb\n0.864897 0.135103 0.000000 Nb\n0.125754 0.847689 0.664014 O\n0.152311 0.874246 0.335986 O\n0.875112 0.146842 0.831929 O\n0.853158 0.124888 0.168071 O\n0.759160 0.448393 0.968754 O\n0.551607 0.240840 0.031246 O\n0.237072 0.558307 0.528698 O\n0.441693 0.762928 0.471302 O\n0.835272 0.563783 0.521043 O\n0.436217 0.164728 0.478957 O\n0.164311 0.436582 0.974683 O\n0.563418 0.835689 0.025317 O\n0.442881 0.138283 0.838521 O\n0.861717 0.557119 0.161479 O\n0.565606 0.858888 0.660576 O\n0.141112 0.434394 0.339424 O\n0.633211 0.410643 0.345127 O\n0.589357 0.366789 0.654873 O\n0.356847 0.595469 0.158363 O\n0.404531 0.643153 0.841637 O\n0.885350 0.687379 0.822303 O\n0.312621 0.114650 0.177697 O\n0.111711 0.318875 0.679293 O\n0.681125 0.888289 0.320707 O\n0.919815 0.854037 0.017905 O\n0.145963 0.080185 0.982095 O\n0.076143 0.141074 0.487617 O\n0.858926 0.923857 0.512383 O\n",
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"density": 6.29497040006759,
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"volume": 604.8772766272781,
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"formula_full": "Eu8 Mn3 Nb5 O28",
"formula_reduced": "Eu8Mn3Nb5O28",
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"energy": -434.79438819,
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{
"id": "mp-1208254",
"created_at": "2022-09-04T14:40:35.212674Z",
"structure_string": "Ti8 Co2\n1.0\n-4.465589 -4.465589 0.000000\n-4.465589 0.000000 -4.465589\n0.000000 -4.465589 -4.465589\nTi Co\n8 2\ndirect\n0.608567 0.608567 0.608567 Ti\n0.174298 0.608567 0.608567 Ti\n0.608567 0.174298 0.608567 Ti\n0.575702 0.141433 0.141433 Ti\n0.141433 0.141433 0.141433 Ti\n0.608567 0.608567 0.174298 Ti\n0.141433 0.575702 0.141433 Ti\n0.141433 0.141433 0.575702 Ti\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Co\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"Co"
],
"chemical_system": "Co-Ti",
"density": 4.669272783048418,
"density_atomic": 0.0561479308356972,
"volume": 178.10095316357223,
"volume_molar": 10.725490094411994,
"formula_full": "Ti8 Co2",
"formula_reduced": "Ti4Co",
"formula_anonymous": "AB4",
"energy": -72.45449192,
"energy_per_atom": -7.245449192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.45449192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.641000Z",
"spacegroup": 227
},
{
"id": "mp-1075113",
"created_at": "2022-09-04T14:40:35.245646Z",
"structure_string": "Mg6 Si8\n1.0\n5.293516 0.000000 0.000000\n-1.235522 6.763008 0.000000\n-0.942776 -3.188367 7.245610\nMg Si\n6 8\ndirect\n0.713776 0.449120 0.252009 Mg\n0.089119 0.164357 0.041593 Mg\n0.319315 0.088915 0.402113 Mg\n0.588085 0.175212 0.796230 Mg\n0.446076 0.621457 0.669620 Mg\n0.959112 0.689884 0.995419 Mg\n0.828847 0.398018 0.577694 Si\n0.121969 0.295606 0.761365 Si\n0.258402 0.606233 0.290670 Si\n0.661985 0.869832 0.480699 Si\n0.821655 0.069190 0.303874 Si\n0.001104 0.769471 0.634029 Si\n0.437197 0.586525 0.014084 Si\n0.500086 0.969469 0.034031 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3718904947191355,
"density_atomic": 0.05397205450810824,
"volume": 259.39349775719165,
"volume_molar": 11.157886826589658,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.15840906,
"energy_per_atom": -3.6541720757142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.72640906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.542000Z",
"spacegroup": 1
}
]
}