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{
"id": "mp-1209203",
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"structure_string": "Rb1 Cd1 N3\n1.0\n4.587670 0.000000 0.000000\n0.000000 4.587670 0.000000\n0.000000 0.000000 4.587670\nRb Cd N\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
"id": "mp-699496",
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"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
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"spacegroup": 14
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{
"id": "mp-1178024",
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"structure_string": "Li4 Cr4 O14\n1.0\n3.806006 7.043944 0.000000\n-3.806006 7.043944 0.000000\n0.000000 1.260892 5.794968\nLi Cr O\n4 4 14\ndirect\n0.757037 0.895932 0.892927 Li\n0.895932 0.757037 0.392927 Li\n0.104068 0.242963 0.607073 Li\n0.242963 0.104068 0.107073 Li\n0.195959 0.575431 0.877688 Cr\n0.575431 0.195959 0.377688 Cr\n0.424569 0.804041 0.622312 Cr\n0.804041 0.424569 0.122312 Cr\n0.698626 0.090430 0.605908 O\n0.090430 0.698626 0.105908 O\n0.025821 0.676598 0.692966 O\n0.676598 0.025821 0.192966 O\n0.277080 0.338554 0.947989 O\n0.338554 0.277080 0.447989 O\n0.661446 0.722920 0.552011 O\n0.722920 0.661446 0.052011 O\n0.323402 0.974179 0.807034 O\n0.974179 0.323402 0.307034 O\n0.909570 0.301374 0.894092 O\n0.301374 0.909570 0.394092 O\n0.404112 0.595888 0.750000 O\n0.595888 0.404112 0.250000 O\n",
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"structure_string": "Sr2 Co1 Sb1 O6\n1.0\n-2.609859 2.802666 5.484422\n2.609859 -2.802666 5.484422\n2.609859 2.802666 -5.484422\nSr Co Sb O\n2 1 1 6\ndirect\n0.668259 0.168259 0.500000 Sr\n0.331741 0.831741 0.500000 Sr\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.318132 0.318132 0.000000 O\n0.257319 0.250857 0.508176 O\n0.742681 0.250857 0.993538 O\n0.681868 0.681868 0.000000 O\n0.742681 0.749143 0.491824 O\n0.257319 0.749143 0.006462 O\n",
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"elements": [
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],
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"density": 4.67671208963224,
"density_atomic": 0.06231903999890049,
"volume": 160.46460279517194,
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"formula_full": "Sr2 Co1 Sb1 O6",
"formula_reduced": "Sr2CoSbO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:29.698000Z",
"spacegroup": 71
},
{
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"created_at": "2022-09-04T14:39:27.897105Z",
"structure_string": "La4 C4 N8 O2\n1.0\n3.140363 6.788993 0.000000\n-3.140363 6.788993 0.000000\n0.000000 1.562971 5.938443\nLa C N O\n4 4 8 2\ndirect\n0.315304 0.885229 0.424517 La\n0.114771 0.684696 0.075483 La\n0.684696 0.114771 0.575483 La\n0.885229 0.315304 0.924517 La\n0.878762 0.426371 0.388524 C\n0.426371 0.878762 0.888524 C\n0.573629 0.121238 0.111476 C\n0.121238 0.573629 0.611476 C\n0.474967 0.709362 0.031012 N\n0.525033 0.290638 0.968988 N\n0.950197 0.632867 0.753549 N\n0.709362 0.474967 0.531012 N\n0.049803 0.367133 0.246451 N\n0.367133 0.049803 0.746451 N\n0.290638 0.525033 0.468988 N\n0.632867 0.950197 0.253549 N\n0.026101 0.973899 0.750000 O\n0.973899 0.026101 0.250000 O\n",
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"elements": [
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"N",
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],
"chemical_system": "C-La-N-O",
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"density_atomic": 0.0710861026687501,
"volume": 253.21405062642316,
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"formula_full": "La4 C4 N8 O2",
"formula_reduced": "La2C2N4O",
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"energy_above_hull": null,
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"energy_uncorrected": -156.55669296,
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"total_magnetization": 8e-06,
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"updated_at": "2021-11-28T01:34:35.300000Z",
"spacegroup": 15
},
{
"id": "mp-1219767",
"created_at": "2022-09-04T14:39:27.901908Z",
"structure_string": "Pr1 Ti1 Fe11\n1.0\n0.000000 0.000000 4.690225\n-4.318571 4.283538 2.345112\n-4.318571 -4.283538 -2.345112\nPr Ti Fe\n1 1 11\ndirect\n0.005731 0.994269 0.005731 Pr\n0.632295 0.367705 0.632295 Ti\n0.500337 0.997748 0.499484 Fe\n0.001399 0.997748 0.499484 Fe\n0.500337 0.500516 0.002252 Fe\n0.001399 0.500516 0.002252 Fe\n0.734148 0.765852 0.234148 Fe\n0.270144 0.229856 0.770144 Fe\n0.498879 0.772552 0.770311 Fe\n0.498879 0.229689 0.227448 Fe\n0.356915 0.643085 0.356915 Fe\n0.999768 0.358724 0.358260 Fe\n0.999768 0.641740 0.641276 Fe\n",
"nsites": 13,
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"elements": [
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"Fe"
],
"chemical_system": "Fe-Pr-Ti",
"density": 7.684859816021783,
"density_atomic": 0.07491641579734364,
"volume": 173.52672123512014,
"volume_molar": 8.038479545378264,
"formula_full": "Pr1 Ti1 Fe11",
"formula_reduced": "PrTiFe11",
"formula_anonymous": "ABC11",
"energy": -106.15205343,
"energy_per_atom": -8.165542571538461,
"energy_above_hull": null,
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"energy_uncorrected": -106.15205343,
"band_gap": 0.0,
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"total_magnetization": 21.2798787,
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"updated_at": "2021-11-28T01:34:32.076000Z",
"spacegroup": 44
},
{
"id": "mp-542332",
"created_at": "2022-09-04T14:39:27.956024Z",
"structure_string": "K4 Cu2 C4 O12\n1.0\n0.000000 5.809485 8.946143\n3.124067 0.000000 8.946143\n3.124067 5.809485 0.000000\nK Cu C O\n4 2 4 12\ndirect\n0.574729 0.025460 0.585028 K\n0.814783 0.585028 0.025460 K\n0.664972 0.435217 0.675271 K\n0.224540 0.675271 0.435217 K\n0.002480 0.997520 0.997520 Cu\n0.252480 0.247520 0.247520 Cu\n0.159875 0.586331 0.002738 C\n0.251056 0.002738 0.586331 C\n0.247262 0.998944 0.090125 C\n0.663669 0.090125 0.998944 C\n0.999685 0.808377 0.163138 O\n0.028799 0.163138 0.808377 O\n0.086862 0.221201 0.250315 O\n0.441623 0.250315 0.221201 O\n0.111160 0.489528 0.089885 O\n0.309426 0.089885 0.489528 O\n0.160115 0.940574 0.138840 O\n0.760472 0.138840 0.940574 O\n0.344258 0.476738 0.776136 O\n0.402868 0.776136 0.476738 O\n0.473864 0.847132 0.905742 O\n0.773262 0.905742 0.847132 O\n",
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"elements": [
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],
"chemical_system": "C-Cu-K-O",
"density": 2.6770669542389696,
"density_atomic": 0.06774837382101015,
"volume": 324.7310416353839,
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"formula_full": "K4 Cu2 C4 O12",
"formula_reduced": "K2Cu(CO3)2",
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"energy": -149.81754372,
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}
]
}