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{
"id": "mp-1073876",
"created_at": "2022-09-04T14:39:07.853402Z",
"structure_string": "Mg12 Si10\n1.0\n1.984391 15.406664 0.000000\n-1.984391 15.406664 0.000000\n0.000000 0.162456 7.024034\nMg Si\n12 10\ndirect\n0.721089 0.721089 0.950473 Mg\n0.993922 0.993922 0.517323 Mg\n0.565648 0.565648 0.698561 Mg\n0.419354 0.419354 0.329369 Mg\n0.836428 0.836428 0.385966 Mg\n0.158370 0.158370 0.708311 Mg\n0.528466 0.528466 0.207758 Mg\n0.456994 0.456994 0.832913 Mg\n0.276958 0.276958 0.718113 Mg\n0.173616 0.173616 0.223054 Mg\n0.724706 0.724706 0.485222 Mg\n0.272654 0.272654 0.215074 Mg\n0.966046 0.966046 0.143373 Si\n0.019296 0.019296 0.893634 Si\n0.632217 0.632217 0.989577 Si\n0.349726 0.349726 0.016129 Si\n0.908180 0.908180 0.644450 Si\n0.084211 0.084211 0.400703 Si\n0.633763 0.633763 0.432322 Si\n0.361257 0.361257 0.650622 Si\n0.894707 0.894707 0.006827 Si\n0.087930 0.087930 0.046547 Si\n",
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{
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"spacegroup": 139
},
{
"id": "mp-1223941",
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"structure_string": "K1 Co2 O4\n1.0\n-1.612424 -2.518611 0.000000\n-1.612424 2.518611 0.000000\n0.000000 0.000000 -12.089650\nK Co O\n1 2 4\ndirect\n0.332883 0.667117 0.750000 K\n0.997906 0.002094 0.496462 Co\n0.997906 0.002094 0.003538 Co\n0.689450 0.310550 0.589085 O\n0.312853 0.687147 0.425844 O\n0.312853 0.687147 0.074156 O\n0.689450 0.310550 0.910915 O\n",
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"formula_full": "K1 Co2 O4",
"formula_reduced": "K(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -42.9263265,
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"spacegroup": 38
},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
"nsites": 30,
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"elements": [
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],
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"density": 9.408912784571525,
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"volume": 508.6660116831518,
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"formula_full": "Ho6 Co16 Sn8",
"formula_reduced": "Ho3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.28551924,
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"spacegroup": 186
},
{
"id": "mp-1222582",
"created_at": "2022-09-04T14:39:07.759322Z",
"structure_string": "Li16 Ge4 S16\n1.0\n6.458610 0.000000 0.000000\n0.000000 7.868558 0.000000\n0.000000 0.000000 13.441153\nLi Ge S\n16 4 16\ndirect\n0.831024 0.003647 0.656111 Li\n0.645942 0.507037 0.158114 Li\n0.168976 0.503647 0.343889 Li\n0.354058 0.007037 0.841886 Li\n0.145942 0.007037 0.341886 Li\n0.331024 0.503647 0.843889 Li\n0.854058 0.507037 0.658114 Li\n0.668976 0.003647 0.156111 Li\n0.649632 0.747078 0.932782 Li\n0.850368 0.747078 0.432782 Li\n0.350368 0.247078 0.067218 Li\n0.149632 0.247078 0.567218 Li\n0.512784 0.289296 0.702172 Li\n0.487216 0.789296 0.297828 Li\n0.012784 0.789296 0.797828 Li\n0.987216 0.289296 0.202172 Li\n0.849277 0.250334 0.910130 Ge\n0.650723 0.250334 0.410130 Ge\n0.150723 0.750334 0.089870 Ge\n0.349277 0.750334 0.589870 Ge\n0.715597 0.475701 0.827589 S\n0.772032 0.016650 0.330909 S\n0.284403 0.975701 0.172411 S\n0.227968 0.516650 0.669091 S\n0.272032 0.516650 0.169091 S\n0.215597 0.975701 0.672411 S\n0.727968 0.016650 0.830909 S\n0.784403 0.475701 0.327589 S\n0.692450 0.751644 0.593183 S\n0.807550 0.751644 0.093183 S\n0.307550 0.251644 0.406817 S\n0.192450 0.251644 0.906817 S\n0.766588 0.255615 0.567277 S\n0.733412 0.255615 0.067277 S\n0.233412 0.755615 0.432723 S\n0.266588 0.755615 0.932723 S\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ge-Li-S",
"density": 2.223494959858037,
"density_atomic": 0.05270256651173213,
"volume": 683.0786882454014,
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"formula_full": "Li16 Ge4 S16",
"formula_reduced": "Li4GeS4",
"formula_anonymous": "AB4C4",
"energy": -160.5153841,
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"updated_at": "2021-11-28T01:34:30.334000Z",
"spacegroup": 33
},
{
"id": "mp-1225811",
"created_at": "2022-09-04T14:39:07.881412Z",
"structure_string": "Cu2 S1\n1.0\n-3.061523 0.130361 -2.736761\n3.061523 -2.736761 0.130361\n-3.061523 -2.736761 0.130361\nCu S\n2 1\ndirect\n0.613399 0.290688 0.095913 Cu\n0.613399 0.709312 0.677289 Cu\n0.941602 0.000000 0.058398 S\n",
"nsites": 3,
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"elements": [
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"density": 5.7759055067043645,
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"volume": 45.75670705071032,
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"formula_full": "Cu2 S1",
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"updated_at": "2021-11-28T01:34:26.020000Z",
"spacegroup": 44
},
{
"id": "mp-1046613",
"created_at": "2022-09-04T14:39:07.892609Z",
"structure_string": "Sr3 Cr2 S2 O5\n1.0\n4.020657 0.000000 0.000000\n0.000000 4.020657 0.000000\n-2.010329 -2.010329 11.382364\nSr Cr S O\n3 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.661419 0.661419 0.322837 Sr\n0.338581 0.338581 0.677163 Sr\n0.084325 0.084325 0.168650 Cr\n0.915675 0.915675 0.831350 Cr\n0.193947 0.193947 0.387893 S\n0.806053 0.806053 0.612107 S\n0.085016 0.585016 0.170033 O\n0.585016 0.085016 0.170033 O\n0.914984 0.414984 0.829967 O\n0.414984 0.914984 0.829967 O\n0.000000 0.000000 0.000000 O\n",
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],
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"volume": 184.00368493249596,
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"formula_full": "Sr3 Cr2 S2 O5",
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"energy": -85.15189053,
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{
"id": "mp-865951",
"created_at": "2022-09-04T14:39:08.119538Z",
"structure_string": "Ac2 Ir1 Au1\n1.0\n0.000000 3.808107 3.808107\n3.808107 0.000000 3.808107\n3.808107 3.808107 0.000000\nAc Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Ac2 Ir1 Au1",
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{
"id": "mp-760849",
"created_at": "2022-09-04T14:39:07.765151Z",
"structure_string": "Na9 Ni11 O20\n1.0\n7.049006 0.000000 0.000000\n-0.210572 7.766481 0.000000\n-0.206621 -3.376143 7.304156\nNa Ni O\n9 11 20\ndirect\n0.404464 0.602094 0.898458 Na\n0.901077 0.598592 0.399283 Na\n0.595536 0.397906 0.101542 Na\n0.797438 0.198643 0.296985 Na\n0.098923 0.401408 0.600717 Na\n0.500000 0.000000 0.000000 Na\n0.300281 0.201019 0.802728 Na\n0.699719 0.798981 0.197272 Na\n0.202562 0.801357 0.703015 Na\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.707393 0.294865 0.697939 Ni\n0.195277 0.299627 0.202087 Ni\n0.906375 0.095767 0.891533 Ni\n0.393070 0.100888 0.400529 Ni\n0.093625 0.904233 0.108467 Ni\n0.606930 0.899112 0.599471 Ni\n0.000000 0.000000 0.500000 Ni\n0.804723 0.700373 0.797913 Ni\n0.292607 0.705135 0.302061 Ni\n0.577818 0.660160 0.383474 O\n0.075711 0.664574 0.888015 O\n0.736355 0.523108 0.925441 O\n0.263645 0.476892 0.074559 O\n0.223232 0.547956 0.423229 O\n0.776768 0.452044 0.576771 O\n0.621635 0.137933 0.814006 O\n0.469630 0.258795 0.279290 O\n0.422182 0.339840 0.616526 O\n0.924289 0.335426 0.111985 O\n0.107236 0.129193 0.334987 O\n0.986234 0.232565 0.754703 O\n0.694637 0.054815 0.479607 O\n0.180053 0.052439 0.983258 O\n0.378365 0.862067 0.185994 O\n0.305363 0.945185 0.520393 O\n0.819947 0.947561 0.016742 O\n0.892764 0.870807 0.665013 O\n0.013766 0.767435 0.245297 O\n0.530370 0.741205 0.720710 O\n",
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"volume": 399.8731137817415,
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"formula_full": "Na9 Ni11 O20",
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"spacegroup": 2
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{
"id": "mp-1046228",
"created_at": "2022-09-04T14:39:07.739991Z",
"structure_string": "Mg1 Sn4 O8\n1.0\n1.612708 7.906606 0.000000\n-1.612708 7.906606 0.000000\n0.000000 6.018143 7.762855\nMg Sn O\n1 4 8\ndirect\n0.690353 0.690353 0.798638 Mg\n0.370424 0.370424 0.429488 Sn\n0.898523 0.898523 0.789942 Sn\n0.148825 0.148825 0.157550 Sn\n0.665569 0.665569 0.490574 Sn\n0.135616 0.135616 0.395011 O\n0.533704 0.533704 0.265235 O\n0.512562 0.512562 0.719068 O\n0.855384 0.855384 0.581473 O\n0.835923 0.835923 0.326675 O\n0.171315 0.171315 0.929846 O\n0.195533 0.195533 0.613377 O\n0.748661 0.748661 0.094330 O\n",
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{
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"structure_string": "Mg2 V4 O8\n1.0\n1.442754 -4.893848 0.000000\n1.442754 4.893848 0.000000\n0.000000 0.000000 10.004526\nMg V O\n2 4 8\ndirect\n0.616580 0.383420 0.750000 Mg\n0.383420 0.616580 0.250000 Mg\n0.130644 0.869356 0.074225 V\n0.869356 0.130644 0.925775 V\n0.130644 0.869356 0.425775 V\n0.869356 0.130644 0.574225 V\n0.772742 0.227258 0.384727 O\n0.227258 0.772742 0.615273 O\n0.227258 0.772742 0.884727 O\n0.772742 0.227258 0.115273 O\n0.035930 0.964070 0.250000 O\n0.964070 0.035930 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Mg2 V4 O8",
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"energy": -115.50480007,
"energy_per_atom": -8.250342862142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.20880007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.411000Z",
"spacegroup": 63
},
{
"id": "mp-1212594",
"created_at": "2022-09-04T14:39:08.081747Z",
"structure_string": "In12 Te12 Br4\n1.0\n4.423242 0.000000 0.000000\n0.000000 11.911994 0.000000\n0.000000 0.000000 21.049380\nIn Te Br\n12 12 4\ndirect\n0.250000 0.673235 0.990174 In\n0.750000 0.326765 0.009826 In\n0.750000 0.826765 0.490174 In\n0.250000 0.173235 0.509826 In\n0.250000 0.546387 0.103650 In\n0.750000 0.453613 0.896350 In\n0.750000 0.953613 0.603650 In\n0.250000 0.046387 0.396350 In\n0.250000 0.660816 0.633816 In\n0.750000 0.339184 0.366184 In\n0.750000 0.839184 0.133816 In\n0.250000 0.160816 0.866184 In\n0.250000 0.728800 0.194605 Te\n0.750000 0.271200 0.805395 Te\n0.750000 0.771200 0.694605 Te\n0.250000 0.228800 0.305395 Te\n0.250000 0.669497 0.498715 Te\n0.750000 0.330503 0.501285 Te\n0.750000 0.830503 0.998715 Te\n0.250000 0.169497 0.001285 Te\n0.250000 0.596796 0.861356 Te\n0.750000 0.403204 0.138644 Te\n0.750000 0.903204 0.361356 Te\n0.250000 0.096796 0.638644 Te\n0.250000 0.955057 0.831972 Br\n0.750000 0.044943 0.168028 Br\n0.750000 0.544943 0.331972 Br\n0.250000 0.455057 0.668028 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"In",
"Te",
"Br"
],
"chemical_system": "Br-In-Te",
"density": 4.833961300564272,
"density_atomic": 0.02524605687277528,
"volume": 1109.0840894917933,
"volume_molar": 23.85378750570006,
"formula_full": "In12 Te12 Br4",
"formula_reduced": "In3Te3Br",
"formula_anonymous": "AB3C3",
"energy": -96.85495971,
"energy_per_atom": -3.4591057039285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.65495971,
"band_gap": 1.3041999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.306000Z",
"spacegroup": 62
}
]
}