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{
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"structure_string": "In6 Re1 O12\n1.0\n4.112121 -4.832436 0.000000\n4.112121 4.832436 0.000000\n-1.566807 0.000000 6.148747\nIn Re O\n6 1 12\ndirect\n0.677226 0.860231 0.396895 In\n0.396895 0.677226 0.860231 In\n0.860231 0.396895 0.677226 In\n0.322774 0.139769 0.603105 In\n0.603105 0.322774 0.139769 In\n0.139769 0.603105 0.322774 In\n0.000000 0.000000 0.000000 Re\n0.414081 0.594032 0.175982 O\n0.175982 0.414081 0.594032 O\n0.594032 0.175982 0.414081 O\n0.585919 0.405968 0.824018 O\n0.824018 0.585919 0.405968 O\n0.405968 0.824018 0.585919 O\n0.896808 0.045075 0.708276 O\n0.954925 0.291724 0.103192 O\n0.291724 0.103192 0.954925 O\n0.103192 0.954925 0.291724 O\n0.045075 0.708276 0.896808 O\n0.708276 0.896808 0.045075 O\n",
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{
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"formula_full": "Mg10 Si18",
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},
{
"id": "mp-21916",
"created_at": "2022-09-04T14:44:50.913167Z",
"structure_string": "Sm6 Ni24 P12\n1.0\n3.730114 0.000000 0.000000\n0.000000 10.700365 0.000000\n0.000000 0.000000 14.106246\nSm Ni P\n6 24 12\ndirect\n0.000000 0.879314 0.276976 Sm\n0.000000 0.120686 0.723024 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.620686 0.776976 Sm\n0.500000 0.379314 0.223024 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.247605 0.413040 Ni\n0.000000 0.597632 0.940733 Ni\n0.000000 0.927018 0.563767 Ni\n0.500000 0.320325 0.784389 Ni\n0.500000 0.069429 0.177942 Ni\n0.000000 0.072982 0.436233 Ni\n0.500000 0.930571 0.822058 Ni\n0.000000 0.402368 0.059267 Ni\n0.000000 0.430571 0.677942 Ni\n0.500000 0.774874 0.962537 Ni\n0.000000 0.820325 0.715611 Ni\n0.500000 0.752395 0.586960 Ni\n0.000000 0.274874 0.537463 Ni\n0.500000 0.572982 0.063767 Ni\n0.000000 0.569429 0.322058 Ni\n0.000000 0.252395 0.913040 Ni\n0.500000 0.097632 0.559267 Ni\n0.000000 0.179675 0.284389 Ni\n0.500000 0.679675 0.215611 Ni\n0.500000 0.427018 0.936233 Ni\n0.000000 0.747605 0.086960 Ni\n0.500000 0.225126 0.037463 Ni\n0.000000 0.725126 0.462537 Ni\n0.500000 0.902368 0.440733 Ni\n0.000000 0.206891 0.128385 P\n0.000000 0.638913 0.617796 P\n0.000000 0.361087 0.382204 P\n0.500000 0.138913 0.882204 P\n0.000000 0.433021 0.841218 P\n0.500000 0.293109 0.628385 P\n0.500000 0.861087 0.117796 P\n0.000000 0.793109 0.871615 P\n0.500000 0.706891 0.371615 P\n0.500000 0.066979 0.341218 P\n0.000000 0.566979 0.158782 P\n0.500000 0.933021 0.658782 P\n",
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"volume": 563.0307964404484,
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"formula_full": "Sm6 Ni24 P12",
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"energy": -265.60309081,
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"spacegroup": 58
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{
"id": "mp-755702",
"created_at": "2022-09-04T14:44:50.848357Z",
"structure_string": "Li4 Ti2 V2 O8\n1.0\n2.073293 4.741434 -0.000116\n-0.000134 -0.000084 5.842018\n5.170609 -0.210881 -0.000116\nLi Ti V O\n4 2 2 8\ndirect\n0.500000 0.250008 0.000000 Li\n0.000000 0.749993 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.249740 0.500001 Ti\n0.500000 0.750261 0.000000 Ti\n0.499995 0.499999 0.500005 V\n0.999995 0.000000 0.000006 V\n0.765922 0.250436 0.266776 O\n0.266767 0.749567 0.765930 O\n0.234069 0.250432 0.733233 O\n0.733223 0.749564 0.234079 O\n0.248597 0.000006 0.248581 O\n0.748492 0.500004 0.748474 O\n0.251524 0.499995 0.251510 O\n0.751418 0.999995 0.751404 O\n",
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"density": 4.025271492016532,
"density_atomic": 0.10975612519695829,
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"formula_full": "Li4 Ti2 V2 O8",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -124.98785996,
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{
"id": "mp-561461",
"created_at": "2022-09-04T14:44:31.177324Z",
"structure_string": "Cs2 K1 Mn1 F6\n1.0\n0.000000 4.608941 4.608941\n4.608941 0.000000 4.608941\n4.608941 4.608941 0.000000\nCs K Mn F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.215767 0.784233 0.784233 F\n0.215767 0.215767 0.784233 F\n0.784233 0.784233 0.215767 F\n0.784233 0.215767 0.784233 F\n0.784233 0.215767 0.215767 F\n0.215767 0.784233 0.215767 F\n",
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"density": 4.01832665351068,
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"volume": 195.80935717438913,
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"formula_full": "Cs2 K1 Mn1 F6",
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{
"id": "mp-775272",
"created_at": "2022-09-04T14:44:50.898788Z",
"structure_string": "Ti1 Fe3 P6 O24\n1.0\n7.796759 -4.370601 0.000000\n7.796759 4.370601 0.000000\n5.346747 0.000000 7.162674\nTi Fe P O\n1 3 6 24\ndirect\n0.140130 0.140130 0.140130 Ti\n0.856976 0.856976 0.856976 Fe\n0.641902 0.641902 0.641902 Fe\n0.357430 0.357430 0.357430 Fe\n0.249222 0.534201 0.966434 P\n0.966434 0.249222 0.534201 P\n0.534201 0.966434 0.249222 P\n0.467655 0.034477 0.747496 P\n0.034477 0.747496 0.467655 P\n0.747496 0.467655 0.034477 P\n0.727839 0.489026 0.863055 O\n0.489026 0.863055 0.727839 O\n0.079067 0.711300 0.937469 O\n0.863055 0.727839 0.489026 O\n0.422654 0.552872 0.790656 O\n0.213037 0.363174 0.006330 O\n0.937469 0.079067 0.711300 O\n0.790656 0.422654 0.552872 O\n0.552872 0.790656 0.422654 O\n0.638962 0.007419 0.771625 O\n0.292049 0.069389 0.920959 O\n0.007419 0.771625 0.638962 O\n0.006330 0.213037 0.363174 O\n0.711300 0.937469 0.079067 O\n0.363174 0.006330 0.213037 O\n0.442438 0.209092 0.575542 O\n0.209092 0.575542 0.442438 O\n0.069389 0.920959 0.292049 O\n0.771625 0.638962 0.007419 O\n0.575542 0.442438 0.209092 O\n0.136700 0.274667 0.508757 O\n0.920959 0.292049 0.069389 O\n0.508757 0.136700 0.274667 O\n0.274667 0.508757 0.136700 O\n",
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"formula_full": "Ti1 Fe3 P6 O24",
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{
"id": "mp-1228450",
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"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n6.156243 0.000000 0.000000\n0.000000 6.223880 0.000000\n0.000000 0.003494 8.712924\nBa Bi Pb O\n4 1 3 12\ndirect\n0.000000 0.504773 0.752545 Ba\n0.500000 0.006160 0.247184 Ba\n0.500000 0.993840 0.752816 Ba\n0.000000 0.495227 0.247455 Ba\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.065423 0.751645 O\n0.500000 0.565475 0.251009 O\n0.500000 0.434525 0.748991 O\n0.000000 0.934577 0.248355 O\n0.251393 0.252444 0.464722 O\n0.749367 0.749440 0.962205 O\n0.251393 0.747556 0.535278 O\n0.749367 0.250560 0.037795 O\n0.250633 0.749440 0.962205 O\n0.748607 0.252444 0.464722 O\n0.250633 0.250560 0.037795 O\n0.748607 0.747556 0.535278 O\n",
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{
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"created_at": "2022-09-04T14:44:51.240293Z",
"structure_string": "Er12 Ga2 Co4\n1.0\n-4.609500 -4.710532 4.931822\n-4.609500 4.710532 -4.931822\n4.609500 -4.710532 -4.931822\nEr Ga Co\n12 2 4\ndirect\n0.700369 0.267199 0.967568 Er\n0.299631 0.732801 0.032432 Er\n0.700369 0.732801 0.433171 Er\n0.299631 0.267199 0.566829 Er\n0.804260 0.123093 0.318833 Er\n0.804260 0.485427 0.681167 Er\n0.195740 0.876907 0.681167 Er\n0.195740 0.514573 0.318833 Er\n0.599853 0.783140 0.816713 Er\n0.966426 0.783140 0.183287 Er\n0.033574 0.216860 0.816713 Er\n0.400147 0.216860 0.183287 Er\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.874685 0.500000 0.374685 Co\n0.125315 0.500000 0.625315 Co\n0.000000 0.113782 0.113782 Co\n0.000000 0.886218 0.886218 Co\n",
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{
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{
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"structure_string": "Mg12 B2 Sb2\n1.0\n4.479622 0.000000 0.000000\n0.000000 5.951495 0.000000\n0.000000 0.000000 13.032594\nMg B Sb\n12 2 2\ndirect\n0.000000 0.246652 0.063692 Mg\n0.000000 0.753348 0.063692 Mg\n0.000000 0.000000 0.323192 Mg\n0.500000 0.724391 0.396964 Mg\n0.500000 0.275609 0.396964 Mg\n0.500000 0.000000 0.178095 Mg\n0.000000 0.746652 0.563692 Mg\n0.000000 0.253348 0.563692 Mg\n0.000000 0.500000 0.823192 Mg\n0.500000 0.224391 0.896964 Mg\n0.500000 0.775609 0.896964 Mg\n0.500000 0.500000 0.678095 Mg\n0.000000 0.500000 0.419613 B\n0.000000 0.000000 0.919613 B\n0.500000 0.500000 0.157790 Sb\n0.500000 0.000000 0.657790 Sb\n",
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"updated_at": "2021-11-28T01:36:42.057000Z",
"spacegroup": 38
},
{
"id": "mp-1225549",
"created_at": "2022-09-04T14:44:29.689204Z",
"structure_string": "La1 Al2 Cu3\n1.0\n2.686191 -4.519952 0.000000\n2.686191 4.519952 0.000000\n0.000000 0.000000 4.211764\nLa Al Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.665324 0.334676 0.000000 Cu\n0.334676 0.665324 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-La",
"density": 6.226688554096631,
"density_atomic": 0.0586660048880792,
"volume": 102.27388095450806,
"volume_molar": 10.265128452992178,
"formula_full": "La1 Al2 Cu3",
"formula_reduced": "LaAl2Cu3",
"formula_anonymous": "AB2C3",
"energy": -27.034058519999995,
"energy_per_atom": -4.5056764199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.034058519999995,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:44.842000Z",
"spacegroup": 65
},
{
"id": "mp-974940",
"created_at": "2022-09-04T14:44:50.926782Z",
"structure_string": "Rb3 Mg1\n1.0\n-3.227267 3.227267 6.187574\n3.227267 -3.227267 6.187574\n3.227267 3.227267 -6.187574\nRb Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.8082326830540096,
"density_atomic": 0.015517072874123995,
"volume": 257.7805770745803,
"volume_molar": 38.80977300842879,
"formula_full": "Rb3 Mg1",
"formula_reduced": "Rb3Mg",
"formula_anonymous": "AB3",
"energy": -3.78851779,
"energy_per_atom": -0.9471294475,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.78851779,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0248384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.284000Z",
"spacegroup": 139
}
]
}