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{
"id": "mp-1104417",
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{
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{
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"structure_string": "Li1 Fe8 B8 O24\n1.0\n5.243018 0.000000 0.000000\n-0.199243 9.100667 0.000000\n-2.421708 -4.448415 10.139881\nLi Fe B O\n1 8 8 24\ndirect\n0.238844 0.592626 0.845842 Li\n0.980129 0.977107 0.624864 Fe\n0.732295 0.058631 0.122694 Fe\n0.516486 0.524150 0.371265 Fe\n0.750494 0.422013 0.874580 Fe\n0.231634 0.556352 0.117682 Fe\n0.493492 0.470231 0.623533 Fe\n0.017792 0.021782 0.370680 Fe\n0.266287 0.949538 0.875076 Fe\n0.979638 0.308487 0.625814 B\n0.733764 0.728818 0.121660 B\n0.525136 0.187224 0.371844 B\n0.763082 0.767870 0.872575 B\n0.471485 0.809382 0.623041 B\n0.234104 0.230645 0.123736 B\n0.028754 0.687589 0.372578 B\n0.265133 0.265307 0.873060 B\n0.982745 0.210126 0.128657 O\n0.869467 0.883723 0.173217 O\n0.872093 0.598668 0.076098 O\n0.862974 0.569348 0.368809 O\n0.981464 0.848034 0.429371 O\n0.751572 0.157877 0.323245 O\n0.745563 0.335406 0.664055 O\n0.471540 0.707644 0.111410 O\n0.372425 0.383444 0.171229 O\n0.512740 0.647589 0.567631 O\n0.635281 0.924499 0.623145 O\n0.365943 0.097583 0.068654 O\n0.635618 0.902297 0.927774 O\n0.360925 0.067070 0.364605 O\n0.472779 0.347253 0.426929 O\n0.611605 0.618491 0.822031 O\n0.518054 0.257721 0.873240 O\n0.252934 0.656534 0.321952 O\n0.252515 0.847166 0.678140 O\n0.031900 0.150436 0.566671 O\n0.158555 0.434868 0.652455 O\n0.155623 0.412170 0.918493 O\n0.096208 0.119220 0.825533 O\n0.021962 0.780895 0.869287 O\n",
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{
"id": "mp-754409",
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"structure_string": "Ho2 B2 O6\n1.0\n5.756203 -2.492615 0.000000\n5.756203 2.492615 0.000000\n4.676824 0.000000 4.180230\nHo B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.471632 0.750000 0.028368 O\n0.971632 0.528368 0.250000 O\n0.250000 0.971632 0.528368 O\n0.750000 0.028368 0.471632 O\n0.028368 0.471632 0.750000 O\n0.528368 0.250000 0.971632 O\n",
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{
"id": "mp-763305",
"created_at": "2022-09-04T14:44:11.025715Z",
"structure_string": "Li16 Fe2 O12\n1.0\n2.772024 -4.874088 0.000000\n2.772024 4.874088 0.000000\n0.000000 0.000000 10.916738\nLi Fe O\n16 2 12\ndirect\n0.006218 0.695629 0.231092 Li\n0.000324 0.610377 0.872839 Li\n0.999676 0.389623 0.372839 Li\n0.993782 0.304371 0.731092 Li\n0.336420 0.669701 0.591533 Li\n0.330299 0.663580 0.091533 Li\n0.310512 0.310512 0.232686 Li\n0.386559 0.386559 0.872950 Li\n0.613441 0.613441 0.372950 Li\n0.304371 0.993782 0.731092 Li\n0.689488 0.689488 0.732686 Li\n0.389623 0.999676 0.372839 Li\n0.663580 0.330299 0.091533 Li\n0.669701 0.336420 0.591533 Li\n0.610377 0.000324 0.872839 Li\n0.695629 0.006218 0.231092 Li\n0.996891 0.996891 0.006371 Fe\n0.003109 0.003109 0.506371 Fe\n0.010146 0.687937 0.050292 O\n0.989854 0.312063 0.550292 O\n0.333137 0.665022 0.784021 O\n0.996255 0.996255 0.830506 O\n0.003745 0.003745 0.330506 O\n0.334978 0.666863 0.284021 O\n0.313956 0.313956 0.053079 O\n0.312063 0.989854 0.550292 O\n0.686044 0.686044 0.553079 O\n0.666863 0.334978 0.284021 O\n0.665022 0.333137 0.784021 O\n0.687937 0.010146 0.050292 O\n",
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{
"id": "mp-756122",
"created_at": "2022-09-04T14:44:11.035108Z",
"structure_string": "Cs12 Tl4 O12\n1.0\n7.493796 0.000000 0.000000\n0.000000 8.357960 0.000000\n0.000000 1.038071 12.146981\nCs Tl O\n12 4 12\ndirect\n0.320154 0.354372 0.074458 Cs\n0.627807 0.944335 0.155193 Cs\n0.806888 0.370231 0.191664 Cs\n0.306888 0.629769 0.308336 Cs\n0.127807 0.055665 0.344807 Cs\n0.820154 0.645628 0.425542 Cs\n0.179846 0.354372 0.574458 Cs\n0.872193 0.944335 0.655193 Cs\n0.693112 0.370231 0.691664 Cs\n0.193112 0.629769 0.808336 Cs\n0.372193 0.055665 0.844807 Cs\n0.679846 0.645628 0.925542 Cs\n0.090064 0.837890 0.067538 Tl\n0.590064 0.162110 0.432462 Tl\n0.409936 0.837890 0.567538 Tl\n0.909936 0.162110 0.932462 Tl\n0.354707 0.746305 0.037058 O\n0.042131 0.100833 0.098952 O\n0.937062 0.695274 0.190908 O\n0.437062 0.304726 0.309092 O\n0.542131 0.899167 0.401048 O\n0.854707 0.253695 0.462942 O\n0.145293 0.746305 0.537058 O\n0.457869 0.100833 0.598952 O\n0.562938 0.695274 0.690908 O\n0.062938 0.304726 0.809092 O\n0.957869 0.899167 0.901048 O\n0.645293 0.253695 0.962942 O\n",
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{
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"structure_string": "Cu16 O16\n1.0\n5.748392 0.000000 0.000000\n0.000000 5.748392 0.000000\n0.000000 0.000000 12.651573\nCu O\n16 16\ndirect\n0.246055 0.500000 0.753274 Cu\n0.500000 0.246055 0.246726 Cu\n0.500000 0.753945 0.246726 Cu\n0.753945 0.500000 0.753274 Cu\n0.746055 0.000000 0.746726 Cu\n0.000000 0.746055 0.253274 Cu\n0.000000 0.253945 0.253274 Cu\n0.253945 0.000000 0.746726 Cu\n0.247424 0.500000 0.098832 Cu\n0.500000 0.247424 0.901168 Cu\n0.500000 0.752576 0.901168 Cu\n0.752576 0.500000 0.098832 Cu\n0.747424 0.000000 0.401168 Cu\n0.000000 0.747424 0.598832 Cu\n0.000000 0.252576 0.598832 Cu\n0.252576 0.000000 0.401168 Cu\n0.285945 0.000000 0.890328 O\n0.285758 0.500000 0.897394 O\n0.500000 0.785945 0.390328 O\n0.500000 0.214055 0.390328 O\n0.500000 0.285758 0.102606 O\n0.500000 0.714242 0.102606 O\n0.714242 0.500000 0.897394 O\n0.714055 0.000000 0.890328 O\n0.785945 0.500000 0.609672 O\n0.785758 0.000000 0.602606 O\n0.000000 0.714055 0.109672 O\n0.000000 0.285945 0.109672 O\n0.000000 0.785758 0.397394 O\n0.000000 0.214242 0.397394 O\n0.214242 0.000000 0.602606 O\n0.214055 0.500000 0.609672 O\n",
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{
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"id": "mp-1205446",
"created_at": "2022-09-04T14:44:11.052415Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.492337 0.000000 0.000000\n0.000000 7.026835 0.000000\n0.000000 3.613163 32.035653\nHg Br O\n32 12 16\ndirect\n0.131049 0.863273 0.493249 Hg\n0.368951 0.863273 0.993249 Hg\n0.868951 0.136727 0.506751 Hg\n0.631049 0.136727 0.006751 Hg\n0.669340 0.592561 0.460890 Hg\n0.830660 0.592561 0.960890 Hg\n0.330660 0.407439 0.539110 Hg\n0.169340 0.407439 0.039110 Hg\n0.676551 0.823808 0.391300 Hg\n0.823449 0.823808 0.891300 Hg\n0.323449 0.176192 0.608700 Hg\n0.176551 0.176192 0.108700 Hg\n0.129810 0.453747 0.429960 Hg\n0.370190 0.453747 0.929960 Hg\n0.870190 0.546253 0.570040 Hg\n0.629810 0.546253 0.070040 Hg\n0.924296 0.272602 0.376423 Hg\n0.575704 0.272602 0.876423 Hg\n0.075704 0.727398 0.623577 Hg\n0.424296 0.727398 0.123577 Hg\n0.911552 0.010030 0.287069 Hg\n0.588448 0.010030 0.787069 Hg\n0.088448 0.989970 0.712931 Hg\n0.411552 0.989970 0.212931 Hg\n0.132033 0.572818 0.280284 Hg\n0.367967 0.572818 0.780284 Hg\n0.867967 0.427182 0.719716 Hg\n0.632033 0.427182 0.219716 Hg\n0.432554 0.190340 0.321901 Hg\n0.067446 0.190340 0.821901 Hg\n0.567446 0.809660 0.678099 Hg\n0.932554 0.809660 0.178099 Hg\n0.498760 0.174558 0.443917 Br\n0.001240 0.174558 0.943917 Br\n0.501240 0.825442 0.556083 Br\n0.998760 0.825442 0.056083 Br\n0.182334 0.840785 0.370890 Br\n0.317666 0.840785 0.870890 Br\n0.817666 0.159215 0.629110 Br\n0.682334 0.159215 0.129110 Br\n0.648782 0.601523 0.311622 Br\n0.851218 0.601523 0.811622 Br\n0.351218 0.398477 0.688378 Br\n0.148782 0.398477 0.188378 Br\n0.271986 0.592231 0.480206 O\n0.228014 0.592231 0.980206 O\n0.728014 0.407769 0.519794 O\n0.771986 0.407769 0.019794 O\n0.724136 0.077676 0.342007 O\n0.775864 0.077676 0.842007 O\n0.275864 0.922324 0.657993 O\n0.224136 0.922324 0.157993 O\n0.108624 0.849242 0.250240 O\n0.391376 0.849242 0.750240 O\n0.891376 0.150758 0.749760 O\n0.608624 0.150758 0.249760 O\n0.135164 0.291196 0.307827 O\n0.364836 0.291196 0.807827 O\n0.864836 0.708804 0.692173 O\n0.635164 0.708804 0.192173 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 8.67342926879744,
"density_atomic": 0.04105413053747374,
"volume": 1461.4850981981626,
"volume_molar": 14.668781633319597,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -145.89521449,
"energy_per_atom": -2.4315869081666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.49521449,
"band_gap": 0.6139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.989000Z",
"spacegroup": 14
},
{
"id": "mp-1213689",
"created_at": "2022-09-04T14:44:11.057853Z",
"structure_string": "Cs2 Ce2 P8 O24\n1.0\n9.360128 0.000000 0.000000\n0.000000 7.296826 0.000000\n0.000000 1.491917 8.829933\nCs Ce P O\n2 2 8 24\ndirect\n0.799961 0.826940 0.174849 Cs\n0.299961 0.173060 0.825151 Cs\n0.465721 0.297327 0.303035 Ce\n0.965721 0.702673 0.696965 Ce\n0.389924 0.806497 0.227155 P\n0.889924 0.193503 0.772845 P\n0.074402 0.440071 0.376076 P\n0.574402 0.559929 0.623924 P\n0.189398 0.582171 0.073098 P\n0.689398 0.417829 0.926902 P\n0.339610 0.854658 0.542309 P\n0.839610 0.145342 0.457691 P\n0.019570 0.577279 0.469662 O\n0.519570 0.422721 0.530338 O\n0.452093 0.711990 0.633733 O\n0.952093 0.288010 0.366267 O\n0.305772 0.777568 0.387596 O\n0.805772 0.222432 0.612404 O\n0.205208 0.836585 0.634368 O\n0.705208 0.163415 0.365632 O\n0.933070 0.993138 0.817869 O\n0.433070 0.006862 0.182131 O\n0.217789 0.351159 0.406729 O\n0.717789 0.648841 0.593271 O\n0.295524 0.425782 0.092039 O\n0.795524 0.574218 0.907961 O\n0.064688 0.541974 0.199824 O\n0.564688 0.458026 0.800176 O\n0.260856 0.771967 0.115218 O\n0.760856 0.228033 0.884782 O\n0.500142 0.655847 0.233168 O\n0.000142 0.344153 0.766832 O\n0.115924 0.640985 0.925354 O\n0.615924 0.359015 0.074646 O\n0.911287 0.959156 0.491981 O\n0.411287 0.040844 0.508019 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"Ce",
"P",
"O"
],
"chemical_system": "Ce-Cs-O-P",
"density": 3.2430550409953702,
"density_atomic": 0.059693812148765485,
"volume": 603.0775838253196,
"volume_molar": 10.088383608324373,
"formula_full": "Cs2 Ce2 P8 O24",
"formula_reduced": "CsCe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -280.31196342,
"energy_per_atom": -7.786443428333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.82396342,
"band_gap": 0.1981999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.880000Z",
"spacegroup": 4
},
{
"id": "mp-1193841",
"created_at": "2022-09-04T14:44:11.078715Z",
"structure_string": "Rb6 S4 O16\n1.0\n3.004968 7.711468 0.000000\n-3.004968 7.711468 0.000000\n0.000000 2.240202 9.997298\nRb S O\n6 4 16\ndirect\n0.246298 0.753702 0.750000 Rb\n0.753702 0.246298 0.250000 Rb\n0.537970 0.083362 0.651119 Rb\n0.916638 0.462030 0.848881 Rb\n0.462030 0.916638 0.348881 Rb\n0.083362 0.537970 0.151119 Rb\n0.102061 0.670309 0.464819 S\n0.329691 0.897939 0.035181 S\n0.897939 0.329691 0.535181 S\n0.670309 0.102061 0.964819 S\n0.873032 0.821791 0.404549 O\n0.178209 0.126968 0.095451 O\n0.126968 0.178209 0.595451 O\n0.821791 0.873032 0.904549 O\n0.174436 0.797585 0.440839 O\n0.202415 0.825564 0.059161 O\n0.825564 0.202415 0.559161 O\n0.797585 0.174436 0.940839 O\n0.078138 0.618145 0.610564 O\n0.381855 0.921862 0.889436 O\n0.921862 0.381855 0.389436 O\n0.618145 0.078138 0.110564 O\n0.303161 0.443400 0.396470 O\n0.556600 0.696839 0.103530 O\n0.696839 0.556600 0.603530 O\n0.443400 0.303161 0.896470 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"S",
"O"
],
"chemical_system": "O-Rb-S",
"density": 3.2149904560880254,
"density_atomic": 0.05611562472917518,
"volume": 463.3290661109274,
"volume_molar": 10.731664824305193,
"formula_full": "Rb6 S4 O16",
"formula_reduced": "Rb3(SO4)2",
"formula_anonymous": "A2B3C8",
"energy": -156.33725596,
"energy_per_atom": -6.0129713830769225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.34525596,
"band_gap": 0.347,
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"is_magnetic": true,
"total_magnetization": 1.9979207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.349000Z",
"spacegroup": 15
}
]
}