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{
"id": "mp-694892",
"created_at": "2022-09-04T14:47:06.029809Z",
"structure_string": "Ca2 La6 Mn8 O24\n1.0\n5.506911 -5.576589 0.000000\n5.506911 5.576589 0.000000\n-0.140239 0.000000 7.836118\nCa La Mn O\n2 6 8 24\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.249584 0.250416 La\n0.249584 0.250416 0.750000 La\n0.750416 0.749584 0.250000 La\n0.250416 0.750000 0.249584 La\n0.749584 0.250000 0.750416 La\n0.250000 0.750416 0.749584 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.250000 0.033370 0.466630 O\n0.535061 0.249660 0.470208 O\n0.750340 0.529792 0.464939 O\n0.033817 0.750000 0.466183 O\n0.529792 0.464939 0.750340 O\n0.966630 0.533370 0.750000 O\n0.250000 0.533817 0.966183 O\n0.035061 0.970208 0.749660 O\n0.533370 0.750000 0.966630 O\n0.466183 0.033817 0.750000 O\n0.970208 0.749660 0.035061 O\n0.250340 0.964939 0.029792 O\n0.749660 0.035061 0.970208 O\n0.029792 0.250340 0.964939 O\n0.533817 0.966183 0.250000 O\n0.466630 0.250000 0.033370 O\n0.964939 0.029792 0.250340 O\n0.750000 0.466183 0.033817 O\n0.033370 0.466630 0.250000 O\n0.470208 0.535061 0.249660 O\n0.966183 0.250000 0.533817 O\n0.249660 0.470208 0.535061 O\n0.464939 0.750340 0.529792 O\n0.750000 0.966630 0.533370 O\n",
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{
"id": "mp-1216772",
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"formula_full": "V2 Co9 Mo1",
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},
{
"id": "mp-752648",
"created_at": "2022-09-04T14:47:06.052432Z",
"structure_string": "Ba6 Br4 O4\n1.0\n8.200696 0.000000 0.000000\n0.000000 7.598811 0.000000\n0.000000 3.307295 7.172353\nBa Br O\n6 4 4\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875319 0.591224 0.776460 Ba\n0.375319 0.408776 0.723540 Ba\n0.624681 0.591224 0.276460 Ba\n0.124681 0.408776 0.223540 Ba\n0.351383 0.814683 0.927331 Br\n0.148617 0.814683 0.427331 Br\n0.851383 0.185317 0.572669 Br\n0.648617 0.185317 0.072669 Br\n0.609978 0.660177 0.566425 O\n0.109978 0.339823 0.933575 O\n0.890022 0.660177 0.066425 O\n0.390022 0.339823 0.433575 O\n",
"nsites": 14,
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"formula_full": "Ba6 Br4 O4",
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{
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"structure_string": "Ag3 Pd1\n1.0\n-2.057197 2.057197 4.089181\n2.057197 -2.057197 4.089181\n2.057197 2.057197 -4.089181\nAg Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-1041823",
"created_at": "2022-09-04T14:47:06.065582Z",
"structure_string": "Ca4 Ag8 O16\n1.0\n6.596475 0.001169 -0.001482\n-0.000226 5.928527 0.000091\n-0.002496 -0.000142 11.418277\nCa Ag O\n4 8 16\ndirect\n0.752606 0.250040 0.750026 Ca\n0.247210 0.749955 0.249982 Ca\n0.661494 0.250000 0.249935 Ca\n0.338307 0.749983 0.749974 Ca\n0.524335 0.750025 0.495837 Ag\n0.524178 0.749996 0.004200 Ag\n0.475728 0.249987 0.504126 Ag\n0.475487 0.249997 0.995903 Ag\n0.000155 0.500381 0.500060 Ag\n0.999998 0.999692 0.000030 Ag\n0.000145 0.999615 0.500061 Ag\n0.999986 0.500313 0.000029 Ag\n0.977351 0.750009 0.379454 O\n0.977466 0.750009 0.120511 O\n0.023009 0.249999 0.620802 O\n0.022640 0.250001 0.879287 O\n0.097948 0.749974 0.606698 O\n0.097414 0.749984 0.893132 O\n0.902042 0.250014 0.393222 O\n0.902523 0.250026 0.106901 O\n0.546285 0.500740 0.620919 O\n0.546065 0.999270 0.879077 O\n0.453781 0.000778 0.379095 O\n0.453853 0.499277 0.120838 O\n0.453798 0.499254 0.379082 O\n0.453857 0.000728 0.120836 O\n0.546284 0.999254 0.620911 O\n0.546054 0.500695 0.879070 O\n",
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"volume": 446.5388803808849,
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"formula_full": "Ca4 Ag8 O16",
"formula_reduced": "Ca(AgO2)2",
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"spacegroup": 59
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{
"id": "mp-1206447",
"created_at": "2022-09-04T14:47:06.067541Z",
"structure_string": "Dy4 Mg2 Ni4\n1.0\n7.308451 0.000000 0.000000\n0.000000 7.308451 0.000000\n0.000000 0.000000 3.751968\nDy Mg Ni\n4 2 4\ndirect\n0.675934 0.175934 0.500000 Dy\n0.324066 0.824066 0.500000 Dy\n0.175934 0.324066 0.500000 Dy\n0.824066 0.675934 0.500000 Dy\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.117896 0.617896 0.000000 Ni\n0.882104 0.382104 0.000000 Ni\n0.617896 0.882104 0.000000 Ni\n0.382104 0.117896 0.000000 Ni\n",
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"elements": [
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"volume": 200.40557775419992,
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"formula_full": "Dy4 Mg2 Ni4",
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"energy": -48.57092032,
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{
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"structure_string": "Pr1 Co2 Ge2\n1.0\n-2.018217 2.018217 5.192415\n2.018217 -2.018217 5.192415\n2.018217 2.018217 -5.192415\nPr Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.366929 0.366929 0.000000 Ge\n0.633071 0.633071 0.000000 Ge\n",
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{
"id": "mp-10527",
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"structure_string": "Y2 Al1 Si2\n1.0\n-2.029905 2.918013 4.350243\n2.029905 -2.918013 4.350243\n2.029905 2.918013 -4.350243\nY Al Si\n2 1 2\ndirect\n0.711106 0.211106 0.500000 Y\n0.288894 0.788894 0.500000 Y\n0.000000 0.000000 0.000000 Al\n0.289000 0.500000 0.789000 Si\n0.711000 0.500000 0.211000 Si\n",
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{
"id": "mp-4544",
"created_at": "2022-09-04T14:47:06.083515Z",
"structure_string": "Ba8 Co4 S12\n1.0\n4.212704 0.000000 0.000000\n0.000000 12.163811 0.000000\n0.000000 0.000000 12.430835\nBa Co S\n8 4 12\ndirect\n0.250000 0.011204 0.174084 Ba\n0.750000 0.488796 0.674084 Ba\n0.250000 0.511204 0.325916 Ba\n0.750000 0.988796 0.825916 Ba\n0.250000 0.172884 0.522108 Ba\n0.750000 0.827116 0.477892 Ba\n0.250000 0.672884 0.977892 Ba\n0.750000 0.327116 0.022108 Ba\n0.750000 0.244816 0.302545 Co\n0.750000 0.744816 0.197455 Co\n0.250000 0.755184 0.697455 Co\n0.250000 0.255184 0.802545 Co\n0.250000 0.771561 0.280011 S\n0.750000 0.228439 0.719989 S\n0.250000 0.271561 0.219989 S\n0.750000 0.728439 0.780011 S\n0.250000 0.435310 0.859567 S\n0.750000 0.564690 0.140433 S\n0.250000 0.935310 0.640433 S\n0.750000 0.360646 0.446050 S\n0.250000 0.139354 0.946050 S\n0.750000 0.860646 0.053950 S\n0.250000 0.639354 0.553950 S\n0.750000 0.064690 0.359567 S\n",
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{
"id": "mp-1175351",
"created_at": "2022-09-04T14:47:06.084486Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.923944 0.189122 0.249477\n-0.522959 5.823416 -1.435511\n-0.146670 0.064666 12.694787\nLi Mn O\n14 10 24\ndirect\n0.250010 0.333320 0.166671 Li\n0.750002 0.333325 0.166670 Li\n0.000007 0.833335 0.666667 Li\n0.500008 0.833333 0.666664 Li\n0.250013 0.833328 0.166663 Li\n0.750004 0.833333 0.166664 Li\n0.998434 0.519683 0.016275 Li\n0.498434 0.519687 0.016278 Li\n0.501585 0.146980 0.317055 Li\n0.001584 0.146981 0.317059 Li\n0.247579 0.670253 0.835620 Li\n0.747588 0.670252 0.835620 Li\n0.252426 0.996402 0.497720 Li\n0.752428 0.996402 0.497720 Li\n0.499952 0.333349 0.666673 Mn\n0.506071 0.997282 0.008636 Mn\n0.493930 0.669396 0.324701 Mn\n0.241981 0.503158 0.498818 Mn\n0.758028 0.163508 0.834506 Mn\n0.999939 0.333380 0.666670 Mn\n0.006065 0.997274 0.008643 Mn\n0.993932 0.669382 0.324696 Mn\n0.741964 0.503158 0.498818 Mn\n0.258025 0.163498 0.834505 Mn\n0.267544 0.217983 0.997179 O\n0.767541 0.217982 0.997179 O\n0.232470 0.448701 0.336151 O\n0.732464 0.448700 0.336150 O\n0.499758 0.079459 0.155114 O\n0.999757 0.079463 0.155124 O\n0.000253 0.587196 0.178200 O\n0.500251 0.587201 0.178203 O\n0.487168 0.404791 0.828587 O\n0.987163 0.404793 0.828583 O\n0.012829 0.261865 0.504752 O\n0.512820 0.261860 0.504756 O\n0.231436 0.574271 0.660002 O\n0.731424 0.574259 0.660002 O\n0.268549 0.092391 0.673339 O\n0.768556 0.092404 0.673339 O\n0.477261 0.735716 0.489559 O\n0.977261 0.735706 0.489556 O\n0.022742 0.930947 0.843777 O\n0.522736 0.930938 0.843774 O\n0.256519 0.885482 0.332105 O\n0.756522 0.885480 0.332105 O\n0.243493 0.781206 0.001226 O\n0.743494 0.781206 0.001226 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
"id": "mp-772087",
"created_at": "2022-09-04T14:47:06.093631Z",
"structure_string": "Er6 Sb10 O24\n1.0\n-5.425721 5.425721 5.425721\n5.425721 -5.425721 5.425721\n5.425721 5.425721 -5.425721\nEr Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Er\n0.750000 0.500000 0.250000 Er\n0.500000 0.250000 0.750000 Er\n0.500000 0.750000 0.250000 Er\n0.250000 0.750000 0.500000 Er\n0.250000 0.500000 0.750000 Er\n0.516809 0.000000 0.000000 Sb\n0.283839 0.000000 0.283839 Sb\n0.283839 0.283839 0.000000 Sb\n0.716161 0.000000 0.716161 Sb\n0.716161 0.716161 0.000000 Sb\n0.000000 0.516809 0.000000 Sb\n0.000000 0.000000 0.516809 Sb\n0.483191 0.483191 0.483191 Sb\n0.000000 0.283839 0.283839 Sb\n0.000000 0.716161 0.716161 Sb\n0.481189 0.000000 0.202385 O\n0.481189 0.202385 0.000000 O\n0.702510 0.500509 0.000000 O\n0.702510 0.000000 0.500509 O\n0.797998 0.297490 0.297490 O\n0.499492 0.499492 0.202002 O\n0.499492 0.202002 0.499492 O\n0.500509 0.702510 0.000000 O\n0.500509 0.000000 0.702510 O\n0.721196 0.518811 0.518811 O\n0.797615 0.278804 0.797615 O\n0.797615 0.797615 0.278804 O\n0.202385 0.481189 0.000000 O\n0.202385 0.000000 0.481189 O\n0.518811 0.721196 0.518811 O\n0.518811 0.518811 0.721196 O\n0.000000 0.481189 0.202385 O\n0.000000 0.202385 0.481189 O\n0.297490 0.797998 0.297490 O\n0.297490 0.297490 0.797998 O\n0.202002 0.499492 0.499492 O\n0.000000 0.702510 0.500509 O\n0.000000 0.500509 0.702510 O\n0.278804 0.797615 0.797615 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Sb",
"O"
],
"chemical_system": "Er-O-Sb",
"density": 6.770920789805155,
"density_atomic": 0.06260768226794163,
"volume": 638.8992301106484,
"volume_molar": 9.618852737954889,
"formula_full": "Er6 Sb10 O24",
"formula_reduced": "Er3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.44503744,
"energy_per_atom": -7.3611259360000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.95703744,
"band_gap": 3.1169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.925000Z",
"spacegroup": 217
},
{
"id": "mp-1232238",
"created_at": "2022-09-04T14:47:06.094412Z",
"structure_string": "Yb2 Mg2 S6\n1.0\n7.113169 -2.993157 0.000000\n7.113169 2.993157 0.000000\n5.853676 0.000000 5.028980\nYb Mg S\n2 2 6\ndirect\n0.370627 0.370627 0.370627 Yb\n0.629373 0.629373 0.629373 Yb\n0.165835 0.165835 0.165835 Mg\n0.834165 0.834165 0.834165 Mg\n0.068250 0.588564 0.115563 S\n0.931750 0.411436 0.884437 S\n0.588564 0.115563 0.068250 S\n0.411436 0.884437 0.931750 S\n0.115563 0.068250 0.588564 S\n0.884437 0.931750 0.411436 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Yb",
"density": 4.5524360554660666,
"density_atomic": 0.04669791295290251,
"volume": 214.14233244396954,
"volume_molar": 12.895952686522994,
"formula_full": "Yb2 Mg2 S6",
"formula_reduced": "YbMgS3",
"formula_anonymous": "ABC3",
"energy": -44.05006483,
"energy_per_atom": -4.405006482999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.03206483,
"band_gap": 0.3799999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.884000Z",
"spacegroup": 148
}
]
}