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{
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"structure_string": "Mn5 Ga5 Ni10\n1.0\n2.762792 10.520724 0.000000\n-2.762792 10.520724 0.000000\n0.000000 0.814076 4.069777\nMn Ga Ni\n5 5 10\ndirect\n0.800023 0.800023 0.241102 Mn\n0.399985 0.399985 0.650252 Mn\n0.199977 0.199977 0.758898 Mn\n0.600015 0.600015 0.349748 Mn\n0.000000 0.000000 0.000000 Mn\n0.300190 0.300190 0.241613 Ga\n0.899912 0.899912 0.651121 Ga\n0.100088 0.100088 0.348879 Ga\n0.699810 0.699810 0.758387 Ga\n0.500000 0.500000 0.000000 Ga\n0.550251 0.049854 0.745172 Ni\n0.350140 0.849856 0.845587 Ni\n0.249855 0.750145 0.500000 Ni\n0.049854 0.550251 0.745172 Ni\n0.849856 0.350140 0.845587 Ni\n0.449749 0.950146 0.254828 Ni\n0.649860 0.150144 0.154413 Ni\n0.950146 0.449749 0.254828 Ni\n0.150144 0.649860 0.154413 Ni\n0.750145 0.249855 0.500000 Ni\n",
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{
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"elements": [
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"formula_full": "K3 La3 S6 O27",
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{
"id": "mp-1225271",
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"structure_string": "Eu2 Si3 Ni1\n1.0\n2.020229 -3.499139 0.000000\n2.020229 3.499139 0.000000\n0.000000 0.000000 8.803090\nEu Si Ni\n2 3 1\ndirect\n0.333333 0.666667 0.241811 Eu\n0.333333 0.666667 0.758189 Eu\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Ni\n",
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"elements": [
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"density": 5.962261796685958,
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"volume": 124.4591794614975,
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"formula_full": "Eu2 Si3 Ni1",
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{
"id": "mp-1214829",
"created_at": "2022-09-04T14:44:19.558825Z",
"structure_string": "Al2 Ni2 Ag4 F14\n1.0\n-3.642388 3.843905 5.094664\n3.642388 -3.843905 5.094664\n3.642388 3.843905 -5.094664\nAl Ni Ag F\n2 2 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.373013 0.084167 0.288846 F\n0.704679 0.415833 0.288846 F\n0.684042 0.291207 0.750967 F\n0.959759 0.208793 0.392835 F\n0.959759 0.566925 0.750967 F\n0.684042 0.933075 0.392835 F\n0.315958 0.066925 0.607165 F\n0.040241 0.433075 0.249033 F\n0.040241 0.791207 0.607165 F\n0.315958 0.708793 0.249033 F\n0.889933 0.750000 0.139933 F\n0.626987 0.915833 0.711154 F\n0.295321 0.584167 0.711154 F\n0.110067 0.250000 0.860067 F\n",
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"formula_full": "Al2 Ni2 Ag4 F14",
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"spacegroup": 74
},
{
"id": "mp-1516248",
"created_at": "2022-09-04T14:44:14.244108Z",
"structure_string": "Na1 Ca1 Dy1 Mn1 O6\n1.0\n0.000000 -4.073548 -4.073548\n4.073548 0.000000 -4.073548\n4.073548 -4.073548 0.000000\nNa Ca Dy Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.731408 0.268592 0.268592 O\n0.268592 0.731408 0.731408 O\n0.731408 0.268592 0.731408 O\n0.268592 0.731408 0.268592 O\n0.731408 0.731408 0.268592 O\n0.268592 0.268592 0.731408 O\n",
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"volume": 135.19122708691026,
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"formula_full": "Na1 Ca1 Dy1 Mn1 O6",
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{
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"created_at": "2022-09-04T14:44:09.945433Z",
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{
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{
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{
"id": "mp-1221475",
"created_at": "2022-09-04T14:44:10.154560Z",
"structure_string": "Na4 Fe2 Sn2 P6 O24\n1.0\n4.404351 7.636566 0.000000\n-4.404351 7.636566 0.000000\n0.000000 5.093363 7.366323\nNa Fe Sn P O\n4 2 2 6 24\ndirect\n0.382974 0.247640 0.500738 Na\n0.752360 0.617026 0.499262 Na\n0.481893 0.996200 0.255521 Na\n0.003800 0.518107 0.744479 Na\n0.344018 0.848889 0.701298 Fe\n0.151111 0.655982 0.298702 Fe\n0.858338 0.353360 0.182047 Sn\n0.646640 0.141662 0.817953 Sn\n0.542118 0.457882 0.000000 P\n0.955590 0.747996 0.007218 P\n0.252004 0.044410 0.992782 P\n0.046633 0.248442 0.499099 P\n0.751558 0.953367 0.500901 P\n0.454624 0.545376 0.500000 P\n0.511856 0.616925 0.824723 O\n0.117881 0.793193 0.838241 O\n0.300862 0.019655 0.814029 O\n0.020212 0.279161 0.327005 O\n0.771395 0.128849 0.332356 O\n0.630354 0.517904 0.330968 O\n0.482096 0.369646 0.669032 O\n0.871151 0.228605 0.667644 O\n0.720839 0.979788 0.672995 O\n0.980345 0.699138 0.185971 O\n0.206807 0.882119 0.161759 O\n0.383075 0.488144 0.175277 O\n0.435891 0.719693 0.517222 O\n0.226245 0.081454 0.515297 O\n0.581608 0.930860 0.512614 O\n0.937118 0.583296 0.003250 O\n0.084249 0.228996 0.997040 O\n0.727624 0.438571 0.000672 O\n0.561429 0.272376 0.999328 O\n0.771004 0.915751 0.002960 O\n0.416704 0.062882 0.996750 O\n0.069140 0.418392 0.487386 O\n0.918547 0.773755 0.484703 O\n0.280307 0.564109 0.482778 O\n",
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"formula_full": "Na4 Fe2 Sn2 P6 O24",
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{
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"created_at": "2022-09-04T14:44:10.263036Z",
"structure_string": "Eu3 Ge4 Ir4\n1.0\n-3.864908 3.864908 3.864908\n3.864908 -3.864908 3.864908\n3.864908 3.864908 -3.864908\nEu Ge Ir\n3 4 4\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.622326 0.000000 0.000000 Ge\n0.000000 0.622326 0.000000 Ge\n0.000000 0.000000 0.622326 Ge\n0.377674 0.377674 0.377674 Ge\n0.263812 0.000000 0.000000 Ir\n0.000000 0.263812 0.000000 Ir\n0.000000 0.000000 0.263812 Ir\n0.736188 0.736188 0.736188 Ir\n",
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"formula_full": "Eu3 Ge4 Ir4",
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{
"id": "mp-642358",
"created_at": "2022-09-04T14:44:14.261291Z",
"structure_string": "Ba12 Pr3 Ru9 O36\n1.0\n5.990323 -0.001581 0.090005\n2.989506 5.191033 0.090005\n0.036448 0.021064 30.024316\nBa Pr Ru O\n12 3 9 36\ndirect\n0.997548 0.997548 0.718101 Ba\n0.002452 0.002452 0.281899 Ba\n0.002551 0.002551 0.132215 Ba\n0.997449 0.997449 0.867785 Ba\n0.336637 0.336637 0.614620 Ba\n0.663363 0.663363 0.385380 Ba\n0.335050 0.335050 0.203541 Ba\n0.666110 0.666110 0.535664 Ba\n0.331633 0.331633 0.051685 Ba\n0.333890 0.333890 0.464336 Ba\n0.668367 0.668367 0.948315 Ba\n0.664950 0.664950 0.796459 Ba\n0.332987 0.332987 0.333447 Pr\n0.667013 0.667013 0.666553 Pr\n0.000000 0.000000 0.000000 Pr\n0.663146 0.663146 0.081626 Ru\n0.332686 0.332686 0.833404 Ru\n0.993529 0.993529 0.415061 Ru\n0.667314 0.667314 0.166596 Ru\n0.006471 0.006471 0.584939 Ru\n0.000000 0.000000 0.500000 Ru\n0.336854 0.336854 0.918374 Ru\n0.671099 0.671099 0.251529 Ru\n0.328901 0.328901 0.748471 Ru\n0.158323 0.158323 0.538498 O\n0.509745 0.976058 0.123968 O\n0.859419 0.859419 0.625507 O\n0.490255 0.023942 0.876032 O\n0.177042 0.177042 0.794057 O\n0.013997 0.480356 0.714565 O\n0.519644 0.986003 0.285435 O\n0.650338 0.186444 0.952577 O\n0.642113 0.175182 0.790641 O\n0.479334 0.479334 0.709556 O\n0.175182 0.642113 0.790641 O\n0.812816 0.812816 0.042695 O\n0.321983 0.857900 0.618397 O\n0.824818 0.357887 0.209359 O\n0.520666 0.520666 0.290444 O\n0.692053 0.158133 0.542940 O\n0.841867 0.307947 0.457060 O\n0.986003 0.519644 0.285435 O\n0.142100 0.678017 0.381603 O\n0.187184 0.187184 0.957305 O\n0.023942 0.490255 0.876032 O\n0.976058 0.509745 0.123968 O\n0.511289 0.511289 0.127602 O\n0.349662 0.813556 0.047423 O\n0.357887 0.824818 0.209359 O\n0.158133 0.692053 0.542940 O\n0.857900 0.321983 0.618397 O\n0.140581 0.140581 0.374493 O\n0.480356 0.013997 0.714565 O\n0.186444 0.650338 0.952577 O\n0.822958 0.822958 0.205943 O\n0.813556 0.349662 0.047423 O\n0.488711 0.488711 0.872398 O\n0.678017 0.142100 0.381603 O\n0.841677 0.841677 0.461502 O\n0.307947 0.841867 0.457060 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Ru",
"O"
],
"chemical_system": "Ba-O-Pr-Ru",
"density": 6.3242560611791845,
"density_atomic": 0.06425673603420932,
"volume": 933.7542443496803,
"volume_molar": 9.371999157868682,
"formula_full": "Ba12 Pr3 Ru9 O36",
"formula_reduced": "Ba4Pr(RuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -446.7516501,
"energy_per_atom": -7.445860835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.0196501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0034672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.096000Z",
"spacegroup": 12
},
{
"id": "mp-21893",
"created_at": "2022-09-04T14:44:19.405289Z",
"structure_string": "Mn4 Te8\n1.0\n6.693249 0.000000 0.000000\n0.000000 6.693249 0.000000\n0.000000 0.000000 6.693249\nMn Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.365670 0.365670 0.365670 Te\n0.134330 0.634330 0.865670 Te\n0.865670 0.134330 0.634330 Te\n0.634330 0.865670 0.134330 Te\n0.634330 0.634330 0.634330 Te\n0.865670 0.365670 0.134330 Te\n0.134330 0.865670 0.365670 Te\n0.365670 0.134330 0.865670 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"Te"
],
"chemical_system": "Mn-Te",
"density": 6.869943864370046,
"density_atomic": 0.040019374900133874,
"volume": 299.8547585999365,
"volume_molar": 15.048063032038648,
"formula_full": "Mn4 Te8",
"formula_reduced": "MnTe2",
"formula_anonymous": "AB2",
"energy": -66.64877286000001,
"energy_per_atom": -5.554064405000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.27277286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7104346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.083000Z",
"spacegroup": 205
}
]
}