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{
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{
"id": "mp-1223373",
"created_at": "2022-09-04T14:42:45.249418Z",
"structure_string": "La4 Fe2 Co2 O12\n1.0\n5.500676 0.000000 0.000000\n0.000000 5.565949 0.000000\n0.000000 5.454775 7.979862\nLa Fe Co O\n4 2 2 12\ndirect\n0.977395 0.243473 0.751351 La\n0.477395 0.756527 0.748649 La\n0.022605 0.756527 0.248649 La\n0.522605 0.243473 0.251351 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.512248 0.332340 0.744459 O\n0.012248 0.667660 0.755541 O\n0.487752 0.667660 0.255541 O\n0.987752 0.332340 0.244459 O\n0.728080 0.179380 0.540969 O\n0.228080 0.820620 0.959031 O\n0.277820 0.231860 0.041512 O\n0.777820 0.768140 0.458488 O\n0.271920 0.820620 0.459031 O\n0.771920 0.179380 0.040969 O\n0.722180 0.768140 0.958488 O\n0.222180 0.231860 0.541512 O\n",
"nsites": 20,
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],
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"density": 6.6415436267317975,
"density_atomic": 0.08186143005171377,
"volume": 244.31530193603427,
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"formula_full": "La4 Fe2 Co2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "mp-1209266",
"created_at": "2022-09-04T14:42:45.254127Z",
"structure_string": "Rb2 Lu2 Mo4 O16\n1.0\n5.178774 5.365818 0.000000\n-5.178774 5.365818 0.000000\n0.000000 5.020103 5.808692\nRb Lu Mo O\n2 2 4 16\ndirect\n0.197764 0.802236 0.750000 Rb\n0.802236 0.197764 0.250000 Rb\n0.771553 0.228447 0.750000 Lu\n0.228447 0.771553 0.250000 Lu\n0.697470 0.696705 0.764155 Mo\n0.302530 0.303296 0.235845 Mo\n0.303295 0.302530 0.735845 Mo\n0.696705 0.697470 0.264155 Mo\n0.614689 0.766440 0.560571 O\n0.385311 0.233560 0.439429 O\n0.233560 0.385311 0.939429 O\n0.766440 0.614689 0.060571 O\n0.380422 0.063313 0.880842 O\n0.619578 0.936687 0.119158 O\n0.936687 0.619578 0.619158 O\n0.063313 0.380422 0.380842 O\n0.588145 0.366423 0.965850 O\n0.411855 0.633577 0.034150 O\n0.633577 0.411855 0.534150 O\n0.366423 0.588145 0.465850 O\n0.791392 0.956297 0.694214 O\n0.208608 0.043703 0.305786 O\n0.043703 0.208608 0.805786 O\n0.956297 0.791392 0.194214 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Lu",
"Mo",
"O"
],
"chemical_system": "Lu-Mo-O-Rb",
"density": 5.969911676614261,
"density_atomic": 0.07434298589463453,
"volume": 322.8280342951913,
"volume_molar": 8.10048276583229,
"formula_full": "Rb2 Lu2 Mo4 O16",
"formula_reduced": "RbLu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.11531893,
"energy_per_atom": -8.08813828875,
"energy_above_hull": null,
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"band_gap": 3.0489000000000006,
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"updated_at": "2021-11-28T01:35:56.345000Z",
"spacegroup": 15
},
{
"id": "mp-1027879",
"created_at": "2022-09-04T14:42:45.256278Z",
"structure_string": "Rb1 Mg14 Zr1\n1.0\n6.573138 -0.045842 0.000000\n-3.326270 5.761267 0.000000\n0.000000 0.000000 10.459180\nRb Mg Zr\n1 14 1\ndirect\n0.162057 0.831028 0.125000 Rb\n0.165076 0.332538 0.625000 Mg\n0.167940 0.833969 0.625000 Mg\n0.664235 0.330072 0.125000 Mg\n0.667893 0.331120 0.625000 Mg\n0.664235 0.834162 0.125000 Mg\n0.667893 0.836772 0.625000 Mg\n0.335517 0.180377 0.384492 Mg\n0.335517 0.180377 0.865508 Mg\n0.335517 0.655141 0.384492 Mg\n0.335517 0.655141 0.865508 Mg\n0.838364 0.169183 0.370866 Mg\n0.838364 0.169183 0.879134 Mg\n0.818270 0.659135 0.388410 Mg\n0.818270 0.659135 0.861590 Mg\n0.185335 0.342667 0.125000 Zr\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Zr"
],
"chemical_system": "Mg-Rb-Zr",
"density": 2.176062613981985,
"density_atomic": 0.04055868071800032,
"volume": 394.49014900770806,
"volume_molar": 14.847970035986203,
"formula_full": "Rb1 Mg14 Zr1",
"formula_reduced": "RbMg14Zr",
"formula_anonymous": "ABC14",
"energy": -29.00928136,
"energy_per_atom": -1.813080085,
"energy_above_hull": null,
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"energy_uncorrected": -29.00928136,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.143000Z",
"spacegroup": 38
},
{
"id": "mp-1209804",
"created_at": "2022-09-04T14:42:46.863052Z",
"structure_string": "Pr8 Fe2\n1.0\n-5.537157 -5.537157 0.000000\n-5.537157 0.000000 -5.537157\n0.000000 -5.537157 -5.537157\nPr Fe\n8 2\ndirect\n0.616637 0.616637 0.616637 Pr\n0.150089 0.616637 0.616637 Pr\n0.616637 0.150089 0.616637 Pr\n0.599911 0.133363 0.133363 Pr\n0.133363 0.133363 0.133363 Pr\n0.616637 0.616637 0.150089 Pr\n0.133363 0.599911 0.133363 Pr\n0.133363 0.133363 0.599911 Pr\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pr",
"Fe"
],
"chemical_system": "Fe-Pr",
"density": 6.059165145541155,
"density_atomic": 0.029451640554643794,
"volume": 339.5396593084947,
"volume_molar": 20.447556219581998,
"formula_full": "Pr8 Fe2",
"formula_reduced": "Pr4Fe",
"formula_anonymous": "AB4",
"energy": -50.83784942,
"energy_per_atom": -5.083784941999999,
"energy_above_hull": null,
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"energy_uncorrected": -50.83784942,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.096000Z",
"spacegroup": 227
},
{
"id": "mp-26412",
"created_at": "2022-09-04T14:42:45.244404Z",
"structure_string": "Fe8 P12 O48\n1.0\n8.767141 0.000000 0.000000\n0.000000 8.713828 0.000000\n0.000000 8.613120 12.135342\nFe P O\n8 12 48\ndirect\n0.034553 0.367414 0.882851 Fe\n0.034335 0.131455 0.619069 Fe\n0.465447 0.367414 0.382851 Fe\n0.534553 0.632586 0.617149 Fe\n0.965665 0.868545 0.380931 Fe\n0.534335 0.868545 0.880931 Fe\n0.465665 0.131455 0.119069 Fe\n0.965447 0.632586 0.117149 Fe\n0.388434 0.247818 0.646482 P\n0.249579 0.962030 0.004010 P\n0.611566 0.752182 0.353518 P\n0.750421 0.037970 0.995990 P\n0.109463 0.538806 0.355344 P\n0.111566 0.247818 0.146482 P\n0.888434 0.752182 0.853518 P\n0.749579 0.037970 0.495990 P\n0.890537 0.461194 0.644656 P\n0.390537 0.538806 0.855344 P\n0.609463 0.461194 0.144656 P\n0.250421 0.962030 0.504010 P\n0.501318 0.583235 0.763290 O\n0.141901 0.129012 0.931485 O\n0.163167 0.774174 0.063156 O\n0.271532 0.515145 0.325047 O\n0.858099 0.870988 0.068515 O\n0.572686 0.679144 0.472426 O\n0.663167 0.225826 0.436844 O\n0.771532 0.484855 0.174953 O\n0.084608 0.400491 0.166119 O\n0.674814 0.024146 0.907067 O\n0.427314 0.320856 0.527574 O\n0.336833 0.774174 0.563156 O\n0.370334 0.965667 0.928102 O\n0.108091 0.699292 0.370857 O\n0.717600 0.804538 0.829681 O\n0.641901 0.870988 0.568515 O\n0.391909 0.699292 0.870857 O\n0.282400 0.195462 0.170319 O\n0.870334 0.034333 0.571898 O\n0.325186 0.975854 0.092933 O\n0.072686 0.320856 0.027574 O\n0.174814 0.975854 0.592933 O\n0.057539 0.356021 0.463579 O\n0.942461 0.643979 0.536421 O\n0.891909 0.300708 0.629143 O\n0.927314 0.679144 0.972426 O\n0.498682 0.416765 0.236710 O\n0.584608 0.599509 0.333881 O\n0.358099 0.129012 0.431485 O\n0.490682 0.076767 0.724925 O\n0.442461 0.356021 0.963579 O\n0.825186 0.024146 0.407067 O\n0.509318 0.923233 0.275075 O\n0.998682 0.583235 0.263290 O\n0.228468 0.515145 0.825047 O\n0.415392 0.400491 0.666119 O\n0.629666 0.034333 0.071898 O\n0.217600 0.195462 0.670319 O\n0.001318 0.416765 0.736710 O\n0.915392 0.599509 0.833881 O\n0.990682 0.923233 0.775075 O\n0.782400 0.804538 0.329681 O\n0.608091 0.300708 0.129143 O\n0.129666 0.965667 0.428102 O\n0.009318 0.076767 0.224925 O\n0.728468 0.484855 0.674953 O\n0.557539 0.643979 0.036421 O\n0.836833 0.225826 0.936844 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.841497499906445,
"density_atomic": 0.0733482772621131,
"volume": 927.0838053496361,
"volume_molar": 8.210337017841104,
"formula_full": "Fe8 P12 O48",
"formula_reduced": "Fe2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -511.7470626400001,
"energy_per_atom": -7.52569209764706,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.710000Z",
"spacegroup": 14
},
{
"id": "mp-862938",
"created_at": "2022-09-04T14:42:45.255464Z",
"structure_string": "Pm1 Mg1 Hg2\n1.0\n0.000000 3.654426 3.654426\n3.654426 0.000000 3.654426\n3.654426 3.654426 0.000000\nPm Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Pm",
"density": 9.705229627306608,
"density_atomic": 0.040980049567620885,
"volume": 97.60847149293045,
"volume_molar": 14.695298867471863,
"formula_full": "Pm1 Mg1 Hg2",
"formula_reduced": "PmMgHg2",
"formula_anonymous": "ABC2",
"energy": -8.85031676,
"energy_per_atom": -2.21257919,
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"updated_at": "2021-11-28T01:35:53.457000Z",
"spacegroup": 225
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{
"id": "mp-778841",
"created_at": "2022-09-04T14:42:45.274720Z",
"structure_string": "Li6 Mn3 V3 P12 O42\n1.0\n4.867003 0.000000 0.000000\n0.033028 8.343216 0.000000\n1.955819 0.139080 20.010929\nLi Mn V P O\n6 3 3 12 42\ndirect\n0.953297 0.641474 0.775649 Li\n0.715128 0.140485 0.890891 Li\n0.619387 0.640332 0.442012 Li\n0.382652 0.140270 0.557793 Li\n0.285554 0.641636 0.109355 Li\n0.047456 0.139769 0.224475 Li\n0.971165 0.001619 0.755899 Mn\n0.638600 0.998921 0.424173 Mn\n0.028343 0.499189 0.242806 Mn\n0.694598 0.502585 0.909490 V\n0.361896 0.500338 0.575315 V\n0.304548 0.001946 0.090531 V\n0.849763 0.712246 0.637695 P\n0.892675 0.318877 0.493802 P\n0.774663 0.820489 0.172784 P\n0.813353 0.217267 0.028832 P\n0.440221 0.823169 0.840068 P\n0.481003 0.216342 0.696260 P\n0.516152 0.710631 0.303489 P\n0.559329 0.321238 0.159781 P\n0.185289 0.717593 0.971259 P\n0.224297 0.320322 0.827949 P\n0.105978 0.821668 0.507468 P\n0.150544 0.209646 0.363460 P\n0.902065 0.675954 0.950529 O\n0.985791 0.846556 0.584345 O\n0.826012 0.305029 0.961936 O\n0.831466 0.794653 0.705086 O\n0.963538 0.061324 0.364034 O\n0.772299 0.174578 0.714322 O\n0.861414 0.824817 0.464017 O\n0.971637 0.963419 0.161486 O\n0.920502 0.658590 0.164707 O\n0.640135 0.964560 0.826510 O\n0.748072 0.158184 0.502473 O\n0.586953 0.660522 0.835075 O\n0.695023 0.462687 0.504815 O\n0.804873 0.323678 0.202854 O\n0.705451 0.561319 0.303044 O\n0.474520 0.327011 0.868854 O\n0.568859 0.672738 0.614912 O\n0.654397 0.841852 0.250428 O\n0.372858 0.568972 0.971684 O\n0.493945 0.305322 0.629558 O\n0.677840 0.348689 0.082731 O\n0.320071 0.848940 0.916927 O\n0.498794 0.793429 0.370681 O\n0.627718 0.069102 0.028371 O\n0.343676 0.343686 0.750190 O\n0.439099 0.169281 0.383444 O\n0.525033 0.826582 0.131537 O\n0.297123 0.066887 0.694903 O\n0.195400 0.826121 0.796631 O\n0.307071 0.962416 0.494042 O\n0.412802 0.159271 0.165003 O\n0.252817 0.658830 0.501501 O\n0.357315 0.462670 0.173418 O\n0.079937 0.159249 0.835442 O\n0.026587 0.464216 0.839065 O\n0.143200 0.325181 0.534848 O\n0.228314 0.670141 0.283265 O\n0.039284 0.564381 0.636970 O\n0.168213 0.292745 0.295621 O\n0.173982 0.804811 0.037788 O\n0.012485 0.340647 0.416074 O\n0.097534 0.176172 0.049643 O\n",
"nsites": 66,
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"elements": [
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"Mn",
"V",
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"O"
],
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"density": 2.8669971447638694,
"density_atomic": 0.08122347821101475,
"volume": 812.5729340048099,
"volume_molar": 7.41428573688357,
"formula_full": "Li6 Mn3 V3 P12 O42",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -514.25477059,
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"updated_at": "2021-11-28T01:36:09.660000Z",
"spacegroup": 1
},
{
"id": "mp-1186044",
"created_at": "2022-09-04T14:42:45.277867Z",
"structure_string": "Mn7 Bi1 O12\n1.0\n-3.794324 3.794324 3.794324\n3.794324 -3.794324 3.794324\n3.794324 3.794324 -3.794324\nMn Bi O\n7 1 12\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Bi\n0.307931 0.482653 0.174722 O\n0.307931 0.133210 0.825278 O\n0.692069 0.517347 0.825278 O\n0.692069 0.866790 0.174722 O\n0.866790 0.174722 0.692069 O\n0.482653 0.174722 0.307931 O\n0.133210 0.825278 0.307931 O\n0.517347 0.825278 0.692069 O\n0.174722 0.307931 0.482653 O\n0.825278 0.692069 0.517347 O\n0.825278 0.307931 0.133210 O\n0.174722 0.692069 0.866790 O\n",
"nsites": 20,
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"density": 5.9697192041991345,
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"formula_full": "Mn7 Bi1 O12",
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{
"id": "mp-1077443",
"created_at": "2022-09-04T14:42:45.286568Z",
"structure_string": "Nd2 Sc2 Sb2\n1.0\n-2.235296 2.235296 8.242120\n2.235296 -2.235296 8.242120\n2.235296 2.235296 -8.242120\nNd Sc Sb\n2 2 2\ndirect\n0.824808 0.824808 0.000000 Nd\n0.175192 0.175192 0.000000 Nd\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.626268 0.626268 0.000000 Sb\n0.373732 0.373732 0.000000 Sb\n",
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"formula_full": "Nd2 Sc2 Sb2",
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