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{
"id": "mp-758019",
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"structure_string": "Li4 P8 W4 O28\n1.0\n8.298821 0.000000 0.000000\n0.000000 7.374563 0.000000\n0.000000 3.525058 9.230458\nLi P W O\n4 8 4 28\ndirect\n0.521840 0.701393 0.773187 Li\n0.978160 0.701393 0.273187 Li\n0.021840 0.298607 0.726813 Li\n0.478160 0.298607 0.226813 Li\n0.742823 0.917428 0.958215 P\n0.757177 0.917428 0.458215 P\n0.283653 0.666261 0.549666 P\n0.783653 0.333739 0.950334 P\n0.216347 0.666261 0.049666 P\n0.716347 0.333739 0.450334 P\n0.242823 0.082572 0.541785 P\n0.257177 0.082572 0.041785 P\n0.998759 0.744078 0.748542 W\n0.501241 0.744078 0.248542 W\n0.498759 0.255922 0.751458 W\n0.001241 0.255922 0.251458 W\n0.587362 0.955343 0.866107 O\n0.872270 0.814586 0.906338 O\n0.912638 0.955343 0.366107 O\n0.325028 0.873102 0.566282 O\n0.209129 0.683881 0.891398 O\n0.781518 0.814444 0.620911 O\n0.627730 0.814586 0.406338 O\n0.112216 0.605783 0.608618 O\n0.174972 0.873102 0.066282 O\n0.290871 0.683881 0.391398 O\n0.916669 0.451633 0.849753 O\n0.718482 0.814444 0.120911 O\n0.416669 0.548367 0.650247 O\n0.612216 0.394217 0.891382 O\n0.387784 0.605783 0.108618 O\n0.583331 0.451633 0.349753 O\n0.281518 0.185556 0.879089 O\n0.083331 0.548367 0.150247 O\n0.709129 0.316119 0.608602 O\n0.825028 0.126898 0.933718 O\n0.887784 0.394217 0.391382 O\n0.372270 0.185414 0.593662 O\n0.218482 0.185556 0.379089 O\n0.790871 0.316119 0.108602 O\n0.674972 0.126898 0.433718 O\n0.087362 0.044657 0.633893 O\n0.127730 0.185414 0.093662 O\n0.412638 0.044657 0.133893 O\n",
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"formula_full": "Li4 P8 W4 O28",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 14
},
{
"id": "mp-1245383",
"created_at": "2022-09-04T14:39:05.914619Z",
"structure_string": "Ca28 Os4 N24\n1.0\n11.046330 0.000000 0.000000\n0.000000 6.312696 0.000000\n0.000000 0.000000 13.360485\nCa Os N\n28 4 24\ndirect\n0.035876 0.725911 0.981599 Ca\n0.464124 0.774089 0.481599 Ca\n0.535876 0.774089 0.018401 Ca\n0.964124 0.725911 0.518401 Ca\n0.964124 0.274089 0.018401 Ca\n0.535876 0.225911 0.518401 Ca\n0.464124 0.225911 0.981599 Ca\n0.035876 0.274089 0.481599 Ca\n0.222679 0.867798 0.629286 Ca\n0.277321 0.632202 0.129286 Ca\n0.722679 0.632202 0.370714 Ca\n0.777321 0.867798 0.870714 Ca\n0.777321 0.132202 0.370714 Ca\n0.722679 0.367798 0.870714 Ca\n0.277321 0.367798 0.629286 Ca\n0.222679 0.132202 0.129286 Ca\n0.289800 0.599592 0.888395 Ca\n0.210200 0.900408 0.388395 Ca\n0.789800 0.900408 0.111605 Ca\n0.710200 0.599592 0.611605 Ca\n0.710200 0.400408 0.111605 Ca\n0.789800 0.099592 0.611605 Ca\n0.210200 0.099592 0.888395 Ca\n0.289800 0.400408 0.388395 Ca\n-0.000000 0.436147 0.750000 Ca\n0.500000 0.063853 0.250000 Ca\n-0.000000 0.563853 0.250000 Ca\n0.500000 0.936147 0.750000 Ca\n-0.000000 0.926246 0.750000 Os\n0.500000 0.573754 0.250000 Os\n-0.000000 0.073754 0.250000 Os\n0.500000 0.426246 0.750000 Os\n0.128967 0.742277 0.799035 N\n0.371033 0.757723 0.299035 N\n0.628967 0.757723 0.200965 N\n0.871033 0.742277 0.700965 N\n0.871033 0.257723 0.200965 N\n0.628967 0.242277 0.700965 N\n0.371033 0.242277 0.799035 N\n0.128967 0.257723 0.299035 N\n0.167780 0.595005 0.512827 N\n0.332220 0.904995 0.012827 N\n0.667780 0.904995 0.487173 N\n0.832220 0.595005 0.987173 N\n0.832220 0.404995 0.487173 N\n0.667780 0.095005 0.987173 N\n0.332220 0.095005 0.512827 N\n0.167780 0.404995 0.012827 N\n0.468969 0.604626 0.636724 N\n0.031031 0.895374 0.136724 N\n0.968969 0.895374 0.363276 N\n0.531031 0.604626 0.863276 N\n0.531031 0.395374 0.363276 N\n0.968969 0.104626 0.863276 N\n0.031031 0.104626 0.636724 N\n0.468969 0.395374 0.136724 N\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.0601080881174289,
"volume": 931.6549861076396,
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"formula_full": "Ca28 Os4 N24",
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"formula_anonymous": "AB6C7",
"energy": -344.14472312,
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"updated_at": "2021-11-28T01:34:30.010000Z",
"spacegroup": 60
},
{
"id": "mp-1208478",
"created_at": "2022-09-04T14:39:06.322223Z",
"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mg",
"Rh"
],
"chemical_system": "Mg-Rh-Tb",
"density": 7.766612802679243,
"density_atomic": 0.036784039317501106,
"volume": 652.4568928617168,
"volume_molar": 16.371613536022906,
"formula_full": "Tb16 Mg4 Rh4",
"formula_reduced": "Tb4MgRh",
"formula_anonymous": "ABC4",
"energy": -119.40547034,
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"updated_at": "2021-11-28T01:34:23.910000Z",
"spacegroup": 216
},
{
"id": "mp-1184644",
"created_at": "2022-09-04T14:39:07.295768Z",
"structure_string": "Ho2 Tl1 In1\n1.0\n0.000000 3.772012 3.772012\n3.772012 0.000000 3.772012\n3.772012 3.772012 0.000000\nHo Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
"Ho",
"Tl",
"In"
],
"chemical_system": "Ho-In-Tl",
"density": 10.041209960417506,
"density_atomic": 0.03726583000891733,
"volume": 107.33693571410703,
"volume_molar": 16.159953390435593,
"formula_full": "Ho2 Tl1 In1",
"formula_reduced": "Ho2TlIn",
"formula_anonymous": "ABC2",
"energy": -15.80827252,
"energy_per_atom": -3.95206813,
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"updated_at": "2021-11-28T01:34:32.111000Z",
"spacegroup": 225
},
{
"id": "mp-1008224",
"created_at": "2022-09-04T14:39:08.010783Z",
"structure_string": "Cr1 Co2 Si1\n1.0\n0.000000 2.817766 2.817766\n2.817766 0.000000 2.817766\n2.817766 2.817766 0.000000\nCr Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
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"elements": [
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"Co",
"Si"
],
"chemical_system": "Co-Cr-Si",
"density": 7.346076125461993,
"density_atomic": 0.08939541033277607,
"volume": 44.74502645169284,
"volume_molar": 6.73652119005044,
"formula_full": "Cr1 Co2 Si1",
"formula_reduced": "CrCo2Si",
"formula_anonymous": "ABC2",
"energy": -30.52178529,
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"updated_at": "2021-11-28T01:34:37.047000Z",
"spacegroup": 225
},
{
"id": "mp-1303410",
"created_at": "2022-09-04T14:39:06.326430Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.858099 0.041625 0.034589\n0.053052 -3.362102 -4.789614\n0.018707 -6.670549 4.752354\nLi Co Ni O\n8 6 2 16\ndirect\n0.000989 0.996487 0.502316 Li\n0.497318 0.504200 0.998003 Li\n0.250001 0.751364 0.249540 Li\n0.749448 0.248657 0.750004 Li\n0.492857 0.000133 0.504158 Li\n0.004864 0.505110 0.995961 Li\n0.251177 0.248543 0.751635 Li\n0.751074 0.748820 0.246434 Li\n0.006102 0.499194 0.500628 Co\n0.492358 0.995353 0.996260 Co\n0.250425 0.749166 0.747825 Co\n0.247166 0.252685 0.251112 Co\n0.752147 0.749155 0.750921 Co\n0.747940 0.250203 0.246511 Co\n0.503623 0.499671 0.500697 Ni\n0.999731 0.998723 0.000566 Ni\n0.012404 0.485572 0.261884 O\n0.483656 0.995062 0.748186 O\n0.020214 0.503119 0.735008 O\n0.482136 0.020875 0.253403 O\n0.232741 0.269537 0.483681 O\n0.742220 0.758211 0.988966 O\n0.236200 0.726810 0.513170 O\n0.735903 0.236986 0.012048 O\n0.000303 0.965251 0.752126 O\n0.486197 0.477275 0.253547 O\n0.011882 0.025600 0.250946 O\n0.501674 0.533848 0.745923 O\n0.770115 0.269105 0.490542 O\n0.257521 0.764251 0.986332 O\n0.776540 0.723237 0.509764 O\n0.253088 0.247800 0.021903 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.628435231564619,
"density_atomic": 0.11398515654616032,
"volume": 280.7383081238392,
"volume_molar": 5.283267525768785,
"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86008266,
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"updated_at": "2021-11-28T01:34:30.049000Z",
"spacegroup": 1
},
{
"id": "mp-1025280",
"created_at": "2022-09-04T14:39:07.231418Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-2.002986 2.002986 6.479237\n2.002986 -2.002986 6.479237\n2.002986 2.002986 -6.479237\nSr Cu O F\n2 1 2 2\ndirect\n0.365458 0.365458 0.000000 Sr\n0.634542 0.634542 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.06732220858933147,
"volume": 103.97757510750009,
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"formula_full": "Sr2 Cu1 O2 F2",
"formula_reduced": "Sr2Cu(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -42.01614041,
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"updated_at": "2021-11-28T01:34:43.848000Z",
"spacegroup": 139
},
{
"id": "mp-1176022",
"created_at": "2022-09-04T14:39:07.232802Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.846254 0.000000 0.000000\n-2.901600 5.159143 0.000000\n-1.534404 -1.282324 9.517892\nLi Mn Co O\n9 2 5 16\ndirect\n0.250733 0.124073 0.747616 Li\n0.007366 0.260723 0.493322 Li\n0.743690 0.367176 0.255856 Li\n0.496815 0.496590 0.004448 Li\n0.251660 0.626237 0.745847 Li\n0.008163 0.758421 0.488259 Li\n0.748618 0.874723 0.251932 Li\n0.489849 0.988302 0.012552 Li\n0.252143 0.880762 0.252556 Li\n0.996841 0.996020 0.003198 Mn\n0.747144 0.620119 0.748283 Mn\n0.506450 0.251263 0.498494 Co\n0.009403 0.506794 0.011014 Co\n0.742684 0.120350 0.746828 Co\n0.505418 0.759317 0.492532 Co\n0.249635 0.375348 0.256672 Co\n0.100259 0.809799 0.875872 O\n0.847626 0.900621 0.629744 O\n0.622863 0.078253 0.387336 O\n0.344104 0.187312 0.118968 O\n0.088125 0.275273 0.876663 O\n0.856026 0.430445 0.632672 O\n0.618501 0.580206 0.376570 O\n0.347803 0.670016 0.117302 O\n0.402551 0.433853 0.626644 O\n0.149868 0.565427 0.377106 O\n0.883174 0.712458 0.111661 O\n0.643954 0.809538 0.869978 O\n0.397148 0.924923 0.626434 O\n0.163795 0.095068 0.381986 O\n0.878273 0.180242 0.115616 O\n0.649315 0.340350 0.866038 O\n",
"nsites": 32,
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"density": 4.182079231246065,
"density_atomic": 0.11146896277446326,
"volume": 287.07542623094156,
"volume_molar": 5.402526954686645,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.41942898,
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"spacegroup": 1
},
{
"id": "mp-561583",
"created_at": "2022-09-04T14:39:07.278158Z",
"structure_string": "Co14 As4 O24\n1.0\n5.644238 -0.002600 -1.656734\n-1.022142 7.642202 -3.487520\n0.009290 -0.007881 10.522428\nCo As O\n14 4 24\ndirect\n0.427149 0.797782 0.854758 Co\n0.156286 0.155557 0.817768 Co\n0.660880 0.155729 0.817647 Co\n0.837452 0.825862 0.675203 Co\n0.339120 0.844271 0.182353 Co\n0.162548 0.174138 0.324797 Co\n0.572851 0.202218 0.145242 Co\n0.663596 0.649399 0.328957 Co\n0.500000 0.000000 0.500000 Co\n0.843714 0.844443 0.182232 Co\n0.336404 0.350601 0.671043 Co\n0.073555 0.447531 0.147705 Co\n0.926445 0.552469 0.852295 Co\n0.000000 0.000000 0.500000 Co\n0.749687 0.373861 0.498994 As\n0.250313 0.626139 0.501006 As\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.702296 0.921928 0.849284 O\n0.495620 0.744032 0.502031 O\n0.005871 0.743857 0.502013 O\n0.509805 0.733162 0.019739 O\n0.645541 0.425387 0.848586 O\n0.991063 0.213407 0.982546 O\n0.504380 0.255968 0.497969 O\n0.203118 0.425017 0.848384 O\n0.147098 0.922394 0.849629 O\n0.171158 0.946222 0.342022 O\n0.671275 0.893341 0.341933 O\n0.354459 0.574613 0.151414 O\n0.297704 0.078072 0.150716 O\n0.490195 0.266838 0.980261 O\n0.829358 0.569179 0.658593 O\n0.329085 0.589353 0.658502 O\n0.994129 0.256143 0.497987 O\n0.170642 0.430821 0.341407 O\n0.670915 0.410647 0.341498 O\n0.852902 0.077606 0.150371 O\n0.828842 0.053778 0.657978 O\n0.008937 0.786593 0.017454 O\n0.796882 0.574983 0.151616 O\n0.328725 0.106659 0.658067 O\n",
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}