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{
"id": "mp-31896",
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"structure_string": "Fe6 P8 O32\n1.0\n7.716714 0.000000 -0.561906\n0.000000 7.753487 0.000000\n-0.003191 0.000000 10.433629\nFe P O\n6 8 32\ndirect\n0.906991 0.635498 0.707362 Fe\n0.492120 0.532643 0.999376 Fe\n0.493132 0.486420 0.506397 Fe\n0.007880 0.032643 0.750624 Fe\n0.006868 0.986420 0.243603 Fe\n0.593009 0.135498 0.042638 Fe\n0.318083 0.693360 0.238352 P\n0.793289 0.809704 0.486519 P\n0.302705 0.702765 0.724293 P\n0.197295 0.202765 0.025707 P\n0.680225 0.295180 0.765457 P\n0.706711 0.309704 0.263481 P\n0.819775 0.795180 0.984543 P\n0.181917 0.193360 0.511648 P\n0.767339 0.120636 0.748757 O\n0.259599 0.394473 0.016236 O\n0.817170 0.439145 0.776628 O\n0.084733 0.212896 0.633968 O\n0.270903 0.358874 0.471173 O\n0.754865 0.124435 0.215643 O\n0.089014 0.180312 0.142038 O\n0.862044 0.430329 0.293514 O\n0.578998 0.363184 0.146865 O\n0.410986 0.680312 0.607962 O\n0.637956 0.930329 0.456486 O\n0.327742 0.053510 0.542998 O\n0.441582 0.622645 0.347089 O\n0.912368 0.799426 0.853649 O\n0.876249 0.814034 0.357333 O\n0.058418 0.122645 0.402911 O\n0.587632 0.299426 0.896351 O\n0.921002 0.863184 0.603135 O\n0.229097 0.858874 0.278827 O\n0.732661 0.620636 0.001243 O\n0.413017 0.655190 0.847479 O\n0.955701 0.834726 0.095271 O\n0.172258 0.553510 0.207002 O\n0.086983 0.155190 0.902521 O\n0.682830 0.939145 0.973372 O\n0.357375 0.082067 0.041992 O\n0.745135 0.624435 0.534357 O\n0.415267 0.712896 0.116032 O\n0.142625 0.582067 0.708008 O\n0.544299 0.334726 0.654729 O\n0.240401 0.894473 0.733764 O\n0.623751 0.314034 0.392667 O\n",
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{
"id": "mp-756901",
"created_at": "2022-09-04T14:47:23.101751Z",
"structure_string": "Li4 Mn3 Nb1 O8\n1.0\n5.242688 -3.110554 0.000000\n5.242688 3.110554 0.000000\n3.397157 0.000000 5.061684\nLi Mn Nb O\n4 3 1 8\ndirect\n0.503717 0.503717 0.503717 Li\n0.006247 0.494908 0.006247 Li\n0.006247 0.006247 0.494908 Li\n0.494908 0.006247 0.006247 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Nb\n0.737963 0.737963 0.737963 O\n0.236243 0.773253 0.236243 O\n0.236243 0.236243 0.773253 O\n0.262037 0.262037 0.262037 O\n0.773253 0.236243 0.236243 O\n0.763757 0.226747 0.763757 O\n0.763757 0.763757 0.226747 O\n0.226747 0.763757 0.763757 O\n",
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"formula_full": "Li4 Mn3 Nb1 O8",
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{
"id": "mp-1223990",
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"structure_string": "In4 Bi1\n1.0\n1.777712 2.726520 0.000000\n-1.777712 2.726520 0.000000\n0.000000 0.079995 14.893483\nIn Bi\n4 1\ndirect\n0.401897 0.401897 0.796358 In\n0.799439 0.799439 0.599254 In\n0.200561 0.200561 0.400746 In\n0.598103 0.598103 0.203642 In\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-1247283",
"created_at": "2022-09-04T14:47:23.137156Z",
"structure_string": "Ba6 Co4 N8\n1.0\n7.860503 0.081411 -0.163908\n-5.891790 7.528997 0.000000\n-0.246045 -0.192541 5.499893\nBa Co N\n6 4 8\ndirect\n0.303072 0.024874 0.088096 Ba\n0.696928 0.721802 0.411904 Ba\n0.696928 0.975126 0.911904 Ba\n0.303072 0.278198 0.588096 Ba\n0.000000 0.626312 0.750000 Ba\n0.000000 0.373688 0.250000 Ba\n0.603698 0.189913 0.586488 Co\n0.396302 0.586216 0.913512 Co\n0.396302 0.810087 0.413512 Co\n0.603698 0.413784 0.086488 Co\n0.331817 0.955387 0.581438 N\n0.668183 0.623570 0.918562 N\n0.668183 0.044613 0.418563 N\n0.331817 0.376430 0.081437 N\n0.656113 0.290319 0.885602 N\n0.343887 0.634206 0.614398 N\n0.343887 0.709681 0.114398 N\n0.656113 0.365794 0.385602 N\n",
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"formula_full": "Ba6 Co4 N8",
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"spacegroup": 15
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{
"id": "mp-3201",
"created_at": "2022-09-04T14:47:23.146710Z",
"structure_string": "Li2 Ga1 Pd1\n1.0\n0.000000 3.054091 3.054091\n3.054091 0.000000 3.054091\n3.054091 3.054091 0.000000\nLi Ga Pd\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Pd\n",
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"spacegroup": 216
},
{
"id": "mp-1217595",
"created_at": "2022-09-04T14:47:23.154122Z",
"structure_string": "Tb1 Al1 Ni4\n1.0\n2.520820 -4.366189 0.000000\n2.520820 4.366189 0.000000\n0.000000 0.000000 3.850096\nTb Al Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Tb\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.662639 0.831320 0.500000 Ni\n0.168680 0.831320 0.500000 Ni\n0.168680 0.337361 0.500000 Ni\n",
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"formula_full": "Tb1 Al1 Ni4",
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},
{
"id": "mp-1233115",
"created_at": "2022-09-04T14:47:23.174489Z",
"structure_string": "La2 Mg1 Mo1 O6\n1.0\n4.931408 -0.020628 2.733875\n1.600815 4.664399 2.733874\n-0.029018 -0.020628 5.638442\nLa Mg Mo O\n2 1 1 6\ndirect\n0.747805 0.747805 0.747805 La\n0.252195 0.252195 0.252195 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mo\n0.335792 0.748515 0.161916 O\n0.748515 0.161916 0.335792 O\n0.161916 0.335792 0.748515 O\n0.664208 0.251485 0.838084 O\n0.838084 0.664208 0.251485 O\n0.251485 0.838084 0.664208 O\n",
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{
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"structure_string": "B12 S12 Br12\n1.0\n4.820738 0.000000 0.000000\n0.000000 14.639522 0.000000\n0.000000 7.965909 16.950314\nB S Br\n12 12 12\ndirect\n0.750338 0.370816 0.166788 B\n0.250338 0.629184 0.333212 B\n0.249662 0.629184 0.833212 B\n0.749662 0.370816 0.666788 B\n0.979740 0.172755 0.270450 B\n0.479740 0.827245 0.229550 B\n0.020260 0.827245 0.729550 B\n0.520260 0.172755 0.770450 B\n0.972002 0.238393 0.098984 B\n0.472002 0.761607 0.401016 B\n0.027998 0.761607 0.901016 B\n0.527998 0.238393 0.598984 B\n0.681239 0.285225 0.768217 S\n0.181239 0.714775 0.731783 S\n0.318761 0.714775 0.231783 S\n0.818761 0.285225 0.268217 S\n0.686892 0.359257 0.576000 S\n0.186892 0.640743 0.924000 S\n0.313108 0.640743 0.424000 S\n0.813108 0.359257 0.076000 S\n0.429261 0.137449 0.692135 S\n0.929261 0.862551 0.807865 S\n0.570739 0.862551 0.307865 S\n0.070739 0.137449 0.192135 S\n0.577095 0.495927 0.153211 Br\n0.077095 0.504073 0.346789 Br\n0.422905 0.504073 0.846789 Br\n0.922905 0.495927 0.653211 Br\n0.070174 0.072270 0.374822 Br\n0.570174 0.927730 0.125178 Br\n0.929826 0.927730 0.625178 Br\n0.429826 0.072270 0.874822 Br\n0.050864 0.212410 0.008333 Br\n0.550864 0.787590 0.491667 Br\n0.949136 0.787590 0.991667 Br\n0.449136 0.212410 0.508333 Br\n",
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{
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"structure_string": "Eu1 Cd1 Au2\n1.0\n0.000000 3.586368 3.586368\n3.586368 0.000000 3.586368\n3.586368 3.586368 0.000000\nEu Cd Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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"structure_string": "Cs2 Br2 F2\n1.0\n-2.199647 2.199647 10.079266\n2.199647 -2.199647 10.079266\n2.199647 2.199647 -10.079266\nCs Br F\n2 2 2\ndirect\n0.669249 0.669249 0.000000 Cs\n0.330751 0.330751 0.000000 Cs\n0.059869 0.059869 0.000000 Br\n0.940131 0.940131 0.000000 Br\n0.816733 0.816733 0.000000 F\n0.183267 0.183267 0.000000 F\n",
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{
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"structure_string": "Mg6 Si8\n1.0\n5.586613 -0.186120 0.936987\n3.110016 6.147904 3.916844\n0.069783 0.149019 7.565599\nMg Si\n6 8\ndirect\n0.385943 0.518313 0.313099 Mg\n0.808472 0.736054 0.110690 Mg\n0.428429 0.991304 0.699774 Mg\n0.866903 0.944590 0.352121 Mg\n0.834227 0.457981 0.961649 Mg\n0.798444 0.171646 0.842221 Mg\n0.977225 0.876573 0.720324 Si\n0.399029 0.731528 0.548889 Si\n0.918745 0.273703 0.408460 Si\n0.335720 0.145579 0.267431 Si\n0.322268 0.502847 0.939869 Si\n0.275323 0.374640 0.729121 Si\n0.881925 0.524268 0.519979 Si\n0.267416 0.997613 0.086141 Si\n",
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{
"id": "mp-766509",
"created_at": "2022-09-04T14:47:23.040409Z",
"structure_string": "Li12 Mn3 V1 P4 C4 O28\n1.0\n6.621030 0.000000 0.000000\n0.000000 8.529274 0.000000\n0.000000 0.794391 9.968482\nLi Mn V P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.909346 0.620653 Li\n0.000000 0.907816 0.120308 Li\n0.222730 0.726700 0.877196 Li\n0.777270 0.726700 0.877196 Li\n0.222872 0.725636 0.376851 Li\n0.777128 0.725636 0.376851 Li\n0.722262 0.273517 0.622902 Li\n0.277738 0.273517 0.622902 Li\n0.723000 0.273934 0.123367 Li\n0.277000 0.273934 0.123367 Li\n0.500000 0.091370 0.879120 Li\n0.500000 0.091624 0.379050 Li\n0.500000 0.659387 0.610227 Mn\n0.500000 0.659472 0.110274 Mn\n0.000000 0.340572 0.890117 Mn\n0.000000 0.331285 0.395952 V\n0.000000 0.590668 0.639111 P\n0.000000 0.588707 0.140877 P\n0.500000 0.409949 0.860137 P\n0.500000 0.410226 0.359871 P\n0.500000 0.967116 0.647891 C\n0.500000 0.967175 0.147912 C\n0.000000 0.032965 0.852027 C\n0.000000 0.034494 0.350826 C\n0.500000 0.930205 0.524609 O\n0.000000 0.887116 0.822491 O\n0.500000 0.930209 0.024958 O\n0.500000 0.855421 0.744761 O\n0.000000 0.888744 0.323490 O\n0.500000 0.855533 0.245082 O\n0.183920 0.690330 0.585987 O\n0.816080 0.690330 0.585987 O\n0.183455 0.689367 0.087064 O\n0.816545 0.689367 0.087064 O\n0.500000 0.579560 0.905768 O\n0.000000 0.575605 0.795997 O\n0.500000 0.579642 0.405951 O\n0.000000 0.572951 0.298008 O\n0.500000 0.423749 0.702962 O\n0.000000 0.421763 0.592140 O\n0.500000 0.424007 0.202912 O\n0.000000 0.420660 0.092570 O\n0.316172 0.310501 0.913616 O\n0.683828 0.310501 0.913616 O\n0.683189 0.310348 0.413714 O\n0.316811 0.310348 0.413714 O\n0.000000 0.144635 0.754836 O\n0.500000 0.112897 0.677252 O\n0.000000 0.146459 0.254257 O\n0.000000 0.069870 0.975037 O\n0.500000 0.113034 0.177455 O\n0.000000 0.075102 0.473715 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P-V",
"density": 2.7107106256224776,
"density_atomic": 0.09237122278996229,
"volume": 562.9458875762624,
"volume_molar": 6.519498798552669,
"formula_full": "Li12 Mn3 V1 P4 C4 O28",
"formula_reduced": "Li12Mn3VP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.57320645,
"energy_per_atom": -7.357177047115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.63320645,
"band_gap": 2.6856,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.591000Z",
"spacegroup": 6
}
]
}