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{
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{
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{
"id": "mp-1041340",
"created_at": "2022-09-04T14:45:12.693705Z",
"structure_string": "Mn12 Zn6 O24\n1.0\n-5.913201 0.000000 0.000000\n2.950408 5.449107 0.000000\n-0.052247 -1.131975 -14.864839\nMn Zn O\n12 6 24\ndirect\n0.666649 0.334089 0.166122 Mn\n0.666463 0.833411 0.166983 Mn\n0.004014 0.006543 0.500772 Mn\n0.166983 0.832613 0.166800 Mn\n0.005258 0.510854 0.499546 Mn\n0.165494 0.331145 0.666381 Mn\n0.169402 0.342204 0.287972 Mn\n0.329796 0.660668 0.831134 Mn\n0.505672 0.510731 0.499762 Mn\n0.327143 0.155506 0.834187 Mn\n0.827781 0.155342 0.833954 Mn\n0.829746 0.663026 0.953828 Mn\n0.163481 0.322149 0.046551 Zn\n0.505520 0.006399 0.380726 Zn\n0.839036 0.675689 0.335323 Zn\n0.829969 0.659942 0.709347 Zn\n0.495169 0.992310 0.999526 Zn\n0.501189 0.002660 0.622880 Zn\n0.343420 0.689091 0.091953 O\n0.503613 0.989815 0.242755 O\n0.345800 0.151412 0.094021 O\n0.803569 0.137219 0.095774 O\n0.684514 0.368392 0.422501 O\n0.533414 0.533859 0.236024 O\n0.827861 0.655995 0.574850 O\n0.985743 0.518626 0.237889 O\n0.831539 0.681432 0.091309 O\n0.690350 0.840028 0.425435 O\n0.152436 0.840719 0.424575 O\n0.988272 0.973657 0.240142 O\n0.009862 0.019479 0.756975 O\n0.864813 0.177774 0.582534 O\n0.313703 0.178031 0.582012 O\n0.155134 0.311450 0.909642 O\n0.179072 0.356338 0.426843 O\n0.015384 0.482033 0.752676 O\n0.466395 0.484023 0.751608 O\n0.321167 0.644106 0.578285 O\n0.187149 0.830799 0.907332 O\n0.644749 0.833488 0.905773 O\n0.504618 0.009942 0.758375 O\n0.648652 0.297005 0.908921 O\n",
"nsites": 42,
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"elements": [
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{
"id": "mp-1217640",
"created_at": "2022-09-04T14:45:11.102520Z",
"structure_string": "U6 Ni18 P12\n1.0\n3.761178 0.000000 0.000000\n0.000000 10.466178 0.000000\n0.000000 0.000000 12.377698\nU Ni P\n6 18 12\ndirect\n0.752152 0.000000 0.477387 U\n0.252152 0.500000 0.522613 U\n0.252122 0.685250 0.795265 U\n0.252122 0.314750 0.795265 U\n0.752122 0.814750 0.204735 U\n0.752122 0.185250 0.204735 U\n0.749527 0.000000 0.016002 Ni\n0.249527 0.500000 0.983998 Ni\n0.249563 0.202550 0.567867 Ni\n0.249563 0.797450 0.567867 Ni\n0.749563 0.297450 0.432133 Ni\n0.749563 0.702550 0.432133 Ni\n0.250191 0.620156 0.292904 Ni\n0.250191 0.379844 0.292904 Ni\n0.750191 0.879844 0.707096 Ni\n0.750191 0.120156 0.707096 Ni\n0.250233 0.168777 0.004622 Ni\n0.250233 0.831223 0.004622 Ni\n0.750233 0.331223 0.995378 Ni\n0.750233 0.668777 0.995378 Ni\n0.250135 0.000000 0.841895 Ni\n0.750135 0.500000 0.158105 Ni\n0.279308 0.000000 0.298553 Ni\n0.779308 0.500000 0.701447 Ni\n0.249390 0.187991 0.384411 P\n0.249390 0.812009 0.384411 P\n0.749390 0.312009 0.615589 P\n0.749390 0.687991 0.615589 P\n0.249057 0.000000 0.120811 P\n0.749057 0.500000 0.879189 P\n0.249795 0.652071 0.108692 P\n0.249795 0.347929 0.108692 P\n0.749795 0.847929 0.891308 P\n0.749795 0.152071 0.891308 P\n0.250036 0.000000 0.654028 P\n0.750036 0.500000 0.345972 P\n",
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"elements": [
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"chemical_system": "Ni-P-U",
"density": 9.734352826629433,
"density_atomic": 0.07388403659938246,
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"spacegroup": 31
},
{
"id": "mp-1220815",
"created_at": "2022-09-04T14:45:12.953757Z",
"structure_string": "Na1 Hf2 Ti1 F11\n1.0\n3.446794 4.683568 0.000000\n-3.446794 4.683568 0.000000\n0.000000 3.652467 6.930365\nNa Hf Ti F\n1 2 1 11\ndirect\n0.005966 0.005966 0.000212 Na\n0.508043 0.508043 0.228955 Hf\n0.511242 0.511242 0.762508 Hf\n0.009825 0.009825 0.497793 Ti\n0.782601 0.207866 0.305518 F\n0.207866 0.782601 0.305518 F\n0.230740 0.805917 0.691260 F\n0.805917 0.230740 0.691260 F\n0.743422 0.743422 0.074894 F\n0.275372 0.275372 0.876871 F\n0.756393 0.756393 0.643513 F\n0.262424 0.262424 0.361057 F\n0.668868 0.334694 0.999984 F\n0.334694 0.668868 0.999984 F\n0.536528 0.536528 0.479572 F\n",
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"spacegroup": 8
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{
"id": "mp-11769",
"created_at": "2022-09-04T14:45:12.955598Z",
"structure_string": "Co1 Cu2 Si1 S4\n1.0\n-2.600821 2.600821 5.236930\n2.600821 -2.600821 5.236930\n2.600821 2.600821 -5.236930\nCo Cu Si S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.620730 0.138818 0.000000 S\n0.138818 0.620730 0.000000 S\n0.861182 0.861182 0.481912 S\n0.379270 0.379270 0.518088 S\n",
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{
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{
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"structure_string": "Zr2 Si2 S2\n1.0\n3.555800 0.000000 0.000000\n0.000000 3.555800 0.000000\n0.000000 0.000000 8.180087\nZr Si S\n2 2 2\ndirect\n0.000000 0.500000 0.732001 Zr\n0.500000 0.000000 0.267999 Zr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.622096 S\n0.000000 0.500000 0.377904 S\n",
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"formula_full": "Zr2 Si2 S2",
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{
"id": "mp-754786",
"created_at": "2022-09-04T14:45:11.147141Z",
"structure_string": "Fe10 O15 F5\n1.0\n3.195502 -3.447055 0.000000\n3.195502 3.447055 0.000000\n0.000000 0.000000 15.047972\nFe O F\n10 15 5\ndirect\n0.999474 0.000526 0.699917 Fe\n0.012225 0.987775 0.500000 Fe\n0.999474 0.000526 0.300083 Fe\n0.985346 0.014654 0.100164 Fe\n0.985346 0.014654 0.899836 Fe\n0.470762 0.529238 0.600136 Fe\n0.526452 0.473548 0.200853 Fe\n0.470762 0.529238 0.399864 Fe\n0.522947 0.477053 0.000000 Fe\n0.526452 0.473548 0.799147 Fe\n0.819869 0.180131 0.203164 O\n0.812764 0.187236 0.000000 O\n0.819869 0.180131 0.796836 O\n0.306254 0.308037 0.699964 O\n0.295344 0.315775 0.500000 O\n0.306254 0.308037 0.300036 O\n0.313876 0.302466 0.099913 O\n0.313876 0.302466 0.900087 O\n0.691963 0.693746 0.699964 O\n0.684225 0.704656 0.500000 O\n0.691963 0.693746 0.300036 O\n0.697534 0.686124 0.099913 O\n0.697534 0.686124 0.900087 O\n0.180124 0.819876 0.603048 O\n0.180124 0.819876 0.396952 O\n0.800507 0.199493 0.597876 F\n0.800507 0.199493 0.402124 F\n0.196304 0.803696 0.198418 F\n0.196304 0.803696 0.801582 F\n0.195567 0.804433 0.000000 F\n",
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{
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"structure_string": "K1 Co1 Cu1 S2\n1.0\n-1.909821 1.909821 6.495513\n1.909821 -1.909821 6.495513\n1.909821 1.909821 -6.495513\nK Co Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Cu\n0.648230 0.648230 0.000000 S\n0.351770 0.351770 0.000000 S\n",
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{
"id": "mp-1111791",
"created_at": "2022-09-04T14:45:11.097179Z",
"structure_string": "Rb2 In1 Au1 I6\n1.0\n0.000000 5.957843 5.957843\n5.957843 0.000000 5.957843\n5.957843 5.957843 0.000000\nRb In Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Au\n0.747775 0.252225 0.252225 I\n0.252225 0.252225 0.747775 I\n0.252225 0.747775 0.747775 I\n0.252225 0.747775 0.252225 I\n0.747775 0.252225 0.747775 I\n0.747775 0.747775 0.252225 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Au",
"I"
],
"chemical_system": "Au-I-In-Rb",
"density": 4.8845395554179145,
"density_atomic": 0.02364301406566345,
"volume": 422.95791781145687,
"volume_molar": 25.47112116617105,
"formula_full": "Rb2 In1 Au1 I6",
"formula_reduced": "Rb2InAuI6",
"formula_anonymous": "ABC2D6",
"energy": -26.94576971,
"energy_per_atom": -2.694576971,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.67176971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.066000Z",
"spacegroup": 225
},
{
"id": "mp-557762",
"created_at": "2022-09-04T14:45:12.723156Z",
"structure_string": "Ti3 S3\n1.0\n8.919153 -1.726032 0.000000\n8.919153 1.726032 0.000000\n8.585132 0.000000 2.970856\nTi S\n3 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.618710 0.618710 0.618710 Ti\n0.381290 0.381290 0.381290 Ti\n0.000000 0.000000 0.000000 S\n0.776636 0.776636 0.776636 S\n0.223364 0.223364 0.223364 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"S"
],
"chemical_system": "S-Ti",
"density": 4.35318353137896,
"density_atomic": 0.06559446526832179,
"volume": 91.47113213677865,
"volume_molar": 9.180867220070676,
"formula_full": "Ti3 S3",
"formula_reduced": "TiS",
"formula_anonymous": "AB",
"energy": -45.57831647,
"energy_per_atom": -7.596386078333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.06931647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0217114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.375000Z",
"spacegroup": 166
}
]
}