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{
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"results": [
{
"id": "mp-1096214",
"created_at": "2022-09-04T14:42:24.034429Z",
"structure_string": "Ca2 Mg1 Pb1\n1.0\n-6.482277 6.656142 9.405301\n6.482277 -6.656142 9.405301\n6.482277 6.656142 -9.405301\nCa Mg Pb\n2 1 1\ndirect\n0.000000 0.268108 0.268108 Ca\n0.000000 0.731892 0.731892 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1175843",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.976813 0.000000 0.000000\n-0.017365 10.117215 0.000000\n-0.021015 -3.166065 9.783340\nLi Mn Co O\n9 2 5 16\ndirect\n0.984615 0.254086 0.249143 Li\n0.498624 0.502752 0.766159 Li\n0.005191 0.739973 0.239511 Li\n0.501376 0.497248 0.233841 Li\n0.015385 0.745914 0.750857 Li\n0.507814 0.993938 0.244442 Li\n0.492186 0.006062 0.755558 Li\n0.994809 0.260027 0.760489 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.490326 0.254320 0.499304 Co\n0.509674 0.745680 0.500696 Co\n0.000000 0.500000 0.500000 Co\n0.502097 0.733205 0.005136 Co\n0.497903 0.266795 0.994864 Co\n0.499730 0.108704 0.107999 O\n0.991801 0.376746 0.613518 O\n0.503303 0.634814 0.123305 O\n0.997115 0.361058 0.117316 O\n0.504041 0.627808 0.615002 O\n0.003281 0.876239 0.110185 O\n0.009229 0.876992 0.612104 O\n0.480210 0.120004 0.609750 O\n0.495959 0.372192 0.384998 O\n0.002885 0.638942 0.882684 O\n0.519790 0.879996 0.390250 O\n0.008199 0.623254 0.386482 O\n0.500270 0.891296 0.892001 O\n0.990771 0.123008 0.387896 O\n0.996719 0.123761 0.889815 O\n0.496697 0.365186 0.876695 O\n",
"nsites": 32,
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],
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"volume": 294.64540975890867,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.04310013,
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"updated_at": "2021-11-28T01:35:46.841000Z",
"spacegroup": 2
},
{
"id": "mp-754615",
"created_at": "2022-09-04T14:42:24.040481Z",
"structure_string": "Li6 V2 Cr4 O12\n1.0\n0.000252 -1.549927 2.536017\n12.085320 -4.133407 -2.530444\n3.486870 4.116874 2.519617\nLi V Cr O\n6 2 4 12\ndirect\n0.000003 0.666607 0.166705 Li\n0.500003 0.166601 0.166716 Li\n0.999997 0.997196 0.501232 Li\n0.500078 0.497951 0.500773 Li\n0.000001 0.336024 0.832197 Li\n0.499926 0.835327 0.832625 Li\n0.499998 0.166677 0.666642 V\n0.000003 0.666684 0.666644 V\n0.500369 0.499552 0.000845 Cr\n0.499620 0.833810 0.332445 Cr\n0.999980 0.999437 0.000067 Cr\n0.000028 0.333931 0.333248 Cr\n0.000814 0.502865 0.766205 O\n0.500634 0.002733 0.765593 O\n0.999203 0.830526 0.567095 O\n0.499347 0.330642 0.567715 O\n0.000509 0.838471 0.097240 O\n0.500655 0.338669 0.097903 O\n0.999503 0.494899 0.236074 O\n0.499316 0.994703 0.235409 O\n0.000558 0.171909 0.427631 O\n0.497932 0.671766 0.427565 O\n0.999435 0.161435 0.905683 O\n0.502085 0.661585 0.905747 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-Li-O-V",
"density": 4.036312910751988,
"density_atomic": 0.10733527385713218,
"volume": 223.59844194318657,
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"formula_full": "Li6 V2 Cr4 O12",
"formula_reduced": "Li3VCr2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.0605534,
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"spacegroup": 12
},
{
"id": "mp-1233693",
"created_at": "2022-09-04T14:42:24.042199Z",
"structure_string": "La2 Mg1 Fe2 Te2 O12\n1.0\n-2.723200 -4.739703 -0.007820\n-5.436711 -0.005517 -0.010028\n-0.021287 -0.004195 -10.100766\nLa Mg Fe Te O\n2 1 2 2 12\ndirect\n0.999578 0.998980 0.498358 La\n0.001048 0.998838 0.994587 La\n0.666129 0.667482 0.018817 Mg\n0.327664 0.335481 0.757223 Fe\n0.667802 0.665693 0.282388 Fe\n0.667299 0.665586 0.738543 Te\n0.333310 0.332726 0.240788 Te\n0.978142 0.373761 0.642018 O\n0.647917 0.976072 0.640914 O\n0.372548 0.643417 0.645704 O\n0.613203 0.011166 0.130126 O\n0.375232 0.614437 0.130210 O\n0.010876 0.375737 0.130485 O\n0.041272 0.626463 0.349820 O\n0.332174 0.037925 0.349792 O\n0.626985 0.330302 0.349973 O\n0.394624 0.958044 0.867155 O\n0.654729 0.395883 0.870859 O\n0.951968 0.654507 0.868488 O\n",
"nsites": 19,
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"elements": [
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"Fe",
"Te",
"O"
],
"chemical_system": "Fe-La-Mg-O-Te",
"density": 5.4962313373976865,
"density_atomic": 0.07304104727500935,
"volume": 260.1277050212937,
"volume_molar": 8.244871869547314,
"formula_full": "La2 Mg1 Fe2 Te2 O12",
"formula_reduced": "La2MgFe2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -138.59219423000002,
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"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 143
},
{
"id": "mp-1224897",
"created_at": "2022-09-04T14:42:28.167511Z",
"structure_string": "Fe4 Si4 Mo4\n1.0\n2.405783 -4.153977 0.000000\n2.405783 4.153977 0.000000\n0.000000 0.000000 7.496187\nFe Si Mo\n4 4 4\ndirect\n0.998631 0.001369 0.256697 Fe\n0.998631 0.001369 0.743303 Fe\n0.831502 0.655704 0.000000 Fe\n0.344296 0.168498 0.000000 Fe\n0.833466 0.166534 0.000000 Si\n0.167096 0.337677 0.500000 Si\n0.662323 0.832904 0.500000 Si\n0.166999 0.833001 0.500000 Si\n0.332641 0.667359 0.190838 Mo\n0.665949 0.334051 0.321310 Mo\n0.665949 0.334051 0.678690 Mo\n0.332641 0.667359 0.809162 Mo\n",
"nsites": 12,
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"elements": [
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"Si",
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],
"chemical_system": "Fe-Mo-Si",
"density": 7.974034013360376,
"density_atomic": 0.0800922140152146,
"volume": 149.8272977910242,
"volume_molar": 7.519008974899872,
"formula_full": "Fe4 Si4 Mo4",
"formula_reduced": "FeSiMo",
"formula_anonymous": "ABC",
"energy": -102.35426019,
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"updated_at": "2021-11-28T01:35:55.580000Z",
"spacegroup": 38
},
{
"id": "mp-1644153",
"created_at": "2022-09-04T14:42:28.173112Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.782827 6.129231 -2.012784\n-4.901355 6.166173 6.786460\n5.447329 -0.018702 4.239955\nLi Mn O\n14 10 24\ndirect\n0.415236 0.248518 0.418007 Li\n0.918171 0.751454 0.915271 Li\n0.795466 0.873405 0.305259 Li\n0.296995 0.372286 0.808068 Li\n0.036294 0.627773 0.525348 Li\n0.537960 0.126571 0.027993 Li\n0.975742 0.365626 0.459926 Li\n0.463164 0.877039 0.946654 Li\n0.870344 0.122903 0.386702 Li\n0.357625 0.634380 0.873483 Li\n0.125540 0.866549 0.635926 Li\n0.617331 0.373060 0.119412 Li\n0.207980 0.133496 0.697405 Li\n0.715908 0.627007 0.213964 Li\n0.166453 0.500014 0.166704 Mn\n0.002236 0.998701 0.990070 Mn\n0.496745 0.499626 0.498828 Mn\n0.331124 0.001281 0.343219 Mn\n0.836413 0.500421 0.834517 Mn\n0.666759 0.999955 0.666688 Mn\n0.747347 0.252812 0.741036 Mn\n0.243312 0.751764 0.238707 Mn\n0.586020 0.747174 0.592293 Mn\n0.089901 0.248275 0.094653 Mn\n0.233586 0.449940 0.447959 O\n0.734273 0.948254 0.946357 O\n0.599209 0.051704 0.386946 O\n0.099623 0.550096 0.885410 O\n0.423516 0.928100 0.656553 O\n0.919370 0.430751 0.155071 O\n0.909901 0.071893 0.676761 O\n0.413813 0.569257 0.178261 O\n0.078954 0.928849 0.312676 O\n0.584818 0.426541 0.813920 O\n0.748406 0.573431 0.519386 O\n0.254457 0.071180 0.020629 O\n0.503726 0.182121 0.728580 O\n0.995302 0.680171 0.225002 O\n0.829681 0.817818 0.604752 O\n0.337914 0.319871 0.108357 O\n0.150917 0.174431 0.394991 O\n0.649254 0.682875 0.863563 O\n0.684027 0.317101 0.469740 O\n0.182546 0.825541 0.938356 O\n0.334377 0.682070 0.567626 O\n0.823996 0.190208 0.029000 O\n0.509347 0.809766 0.304298 O\n0.998919 0.317939 0.765675 O\n",
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],
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"density": 3.872051228103523,
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"volume": 441.9497346265909,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
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{
"id": "mp-1183775",
"created_at": "2022-09-04T14:42:39.886699Z",
"structure_string": "Ce3 Hf1\n1.0\n4.728680 0.000000 0.000000\n0.000000 4.728680 0.000000\n0.000000 0.000000 4.728680\nCe Hf\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Hf\n",
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"formula_full": "Ce3 Hf1",
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"spacegroup": 221
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{
"id": "mp-1212597",
"created_at": "2022-09-04T14:42:24.063766Z",
"structure_string": "Hf8 In4 Cu8\n1.0\n7.166506 0.000000 0.000000\n0.000000 7.166506 0.000000\n0.000000 0.000000 6.892518\nHf In Cu\n8 4 8\ndirect\n0.156647 0.156647 0.000000 Hf\n0.843353 0.843353 0.000000 Hf\n0.656647 0.343353 0.500000 Hf\n0.343353 0.656647 0.500000 Hf\n0.685691 0.314309 0.000000 Hf\n0.314309 0.685691 0.000000 Hf\n0.814309 0.814309 0.500000 Hf\n0.185691 0.185691 0.500000 Hf\n0.500000 0.000000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.376255 0.376255 0.219715 Cu\n0.623745 0.623745 0.780285 Cu\n0.623745 0.623745 0.219715 Cu\n0.876255 0.123745 0.719715 Cu\n0.876255 0.123745 0.280285 Cu\n0.376255 0.376255 0.780285 Cu\n0.123745 0.876255 0.280285 Cu\n0.123745 0.876255 0.719715 Cu\n",
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{
"id": "mp-1183566",
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"structure_string": "Ca1 Tb1 Hg2\n1.0\n0.000000 3.753292 3.753292\n3.753292 0.000000 3.753292\n3.753292 3.753292 0.000000\nCa Tb Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Ge1 Sb2 Te4\n1.0\n-3.059575 3.059575 6.051415\n3.059575 -3.059575 6.051415\n3.059575 3.059575 -6.051415\nGe Sb Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Sb\n0.250000 0.750000 0.500000 Sb\n0.501620 0.001620 0.500000 Te\n0.248162 0.248162 0.000000 Te\n0.998380 0.498380 0.500000 Te\n0.751838 0.751838 0.000000 Te\n",
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{
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"structure_string": "Ta2 V1 Ir1\n1.0\n0.000000 3.173414 3.173414\n3.173414 0.000000 3.173414\n3.173414 3.173414 0.000000\nTa V Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ir\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -43.14677244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.994000Z",
"spacegroup": 225
},
{
"id": "mp-1518811",
"created_at": "2022-09-04T14:42:24.085038Z",
"structure_string": "K1 La1 Zn1 W1 O6\n1.0\n0.000000 -4.023448 -4.023448\n4.023448 0.000000 -4.023448\n4.023448 -4.023448 0.000000\nK La Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741334 0.258666 0.258666 O\n0.258666 0.741334 0.741334 O\n0.741334 0.258666 0.741334 O\n0.258666 0.741334 0.258666 O\n0.741334 0.741334 0.258666 O\n0.258666 0.258666 0.741334 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Zn",
"W",
"O"
],
"chemical_system": "K-La-O-W-Zn",
"density": 6.670101943838546,
"density_atomic": 0.0767670454273757,
"volume": 130.264229192725,
"volume_molar": 7.84469524191491,
"formula_full": "K1 La1 Zn1 W1 O6",
"formula_reduced": "KLaZnWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.03913102,
"energy_per_atom": -7.503913102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.47913102,
"band_gap": 2.774,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.007000Z",
"spacegroup": 216
}
]
}