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{
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{
"id": "mp-561098",
"created_at": "2022-09-04T14:47:59.695769Z",
"structure_string": "Li4 U4 P4 O24\n1.0\n5.122583 0.000000 0.000000\n2.216796 9.827354 0.000000\n2.455900 4.317844 9.782669\nLi U P O\n4 4 4 24\ndirect\n0.565207 0.907240 0.695321 Li\n0.553038 0.383335 0.763824 Li\n0.446962 0.616665 0.236176 Li\n0.434793 0.092760 0.304679 Li\n0.489663 0.278867 0.483581 U\n0.510337 0.721133 0.516419 U\n0.990833 0.793292 0.979326 U\n0.009167 0.206708 0.020674 U\n0.077040 0.889369 0.264900 P\n0.922960 0.110631 0.735100 P\n0.946260 0.585467 0.778568 P\n0.053740 0.414533 0.221432 P\n0.165639 0.039569 0.234118 O\n0.674600 0.183430 0.121347 O\n0.241916 0.296654 0.324630 O\n0.341780 0.233500 0.918161 O\n0.242159 0.567954 0.704460 O\n0.314788 0.890541 0.529652 O\n0.325400 0.816570 0.878653 O\n0.207753 0.125704 0.648503 O\n0.758084 0.703346 0.675370 O\n0.065908 0.898397 0.121088 O\n0.757841 0.432046 0.295540 O\n0.940469 0.641775 0.889411 O\n0.720667 0.554427 0.509560 O\n0.658220 0.766500 0.081839 O\n0.934092 0.101603 0.878912 O\n0.159705 0.567896 0.156356 O\n0.059531 0.358225 0.110589 O\n0.840295 0.432104 0.843644 O\n0.792247 0.874296 0.351497 O\n0.834361 0.960431 0.765882 O\n0.279333 0.445573 0.490440 O\n0.285369 0.756202 0.338574 O\n0.685212 0.109459 0.470348 O\n0.714631 0.243798 0.661426 O\n",
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"elements": [
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"U",
"P",
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],
"chemical_system": "Li-O-P-U",
"density": 5.01648012550209,
"density_atomic": 0.07310036360201697,
"volume": 492.47361061014885,
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"formula_full": "Li4 U4 P4 O24",
"formula_reduced": "LiUPO6",
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"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.529000Z",
"spacegroup": 2
},
{
"id": "mp-2723",
"created_at": "2022-09-04T14:48:09.956597Z",
"structure_string": "Ir2 O4\n1.0\n4.544939 0.000000 0.000000\n0.000000 4.544939 0.000000\n0.000000 0.000000 3.189507\nIr O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.691646 0.691646 0.000000 O\n0.191646 0.808354 0.500000 O\n0.308354 0.308354 0.000000 O\n0.808354 0.191646 0.500000 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ir-O",
"density": 11.302268731684567,
"density_atomic": 0.09106921086703865,
"volume": 65.88395729880673,
"volume_molar": 6.61270774465406,
"formula_full": "Ir2 O4",
"formula_reduced": "IrO2",
"formula_anonymous": "AB2",
"energy": -45.03406943,
"energy_per_atom": -7.505678238333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -42.28606943,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 136
},
{
"id": "mp-685675",
"created_at": "2022-09-04T14:48:09.970300Z",
"structure_string": "Li26 B72 O3\n1.0\n8.218433 0.000000 0.000000\n-4.108693 7.118751 0.000000\n-0.014351 -0.006973 16.473483\nLi B O\n26 72 3\ndirect\n0.760567 0.795471 0.256203 Li\n0.360255 0.711252 0.999868 Li\n0.342435 0.684494 0.248703 Li\n0.346894 0.673690 0.499040 Li\n0.346590 0.672647 0.751886 Li\n0.040237 0.802265 0.230128 Li\n0.848929 0.737083 0.500875 Li\n0.846417 0.736130 0.751649 Li\n0.187112 0.375874 0.996995 Li\n0.015289 0.250693 0.497986 Li\n0.147078 0.292728 0.250128 Li\n0.017116 0.250800 0.749919 Li\n0.271780 0.207074 0.501887 Li\n0.272809 0.206076 0.746467 Li\n0.700747 0.397881 0.000026 Li\n0.677845 0.353599 0.247472 Li\n0.676738 0.341100 0.498304 Li\n0.793987 0.105660 0.002145 Li\n0.676924 0.341156 0.752620 Li\n0.752704 0.955920 0.496862 Li\n0.828310 0.103144 0.243065 Li\n0.752489 0.956674 0.754569 Li\n0.320001 0.115602 0.998439 Li\n0.276991 0.104263 0.256808 Li\n0.168738 0.893093 0.496889 Li\n0.167477 0.891181 0.753357 Li\n0.504574 0.010061 0.200413 B\n0.504863 0.010336 0.450331 B\n0.503956 0.008809 0.051486 B\n0.552124 0.882730 0.126472 B\n0.556151 0.889567 0.374825 B\n0.559798 0.895894 0.625608 B\n0.555836 0.889242 0.875025 B\n0.552320 0.677188 0.126175 B\n0.555517 0.683648 0.375367 B\n0.562853 0.692354 0.625657 B\n0.558394 0.684909 0.874904 B\n0.330475 0.881989 0.126233 B\n0.335666 0.889891 0.374006 B\n0.338334 0.896605 0.625399 B\n0.335319 0.889190 0.875887 B\n0.514265 0.517026 0.450700 B\n0.515484 0.519336 0.699747 B\n0.503181 0.508152 0.050771 B\n0.517381 0.521444 0.550841 B\n0.499196 0.505142 0.301467 B\n0.125940 0.674875 0.124780 B\n0.130353 0.684968 0.373158 B\n0.134482 0.691111 0.625383 B\n0.129718 0.684351 0.876067 B\n0.330660 0.455441 0.125245 B\n0.335361 0.463075 0.378832 B\n0.342176 0.470494 0.624814 B\n0.336613 0.463556 0.872169 B\n0.125597 0.454266 0.124927 B\n0.130375 0.464275 0.377425 B\n0.135468 0.470191 0.624640 B\n0.130712 0.463765 0.872768 B\n0.004719 0.499853 0.199721 B\n0.009207 0.520873 0.449785 B\n0.009400 0.511569 0.949194 B\n0.012374 0.520791 0.699491 B\n0.007715 0.507148 0.300659 B\n0.005800 0.506397 0.050265 B\n0.012064 0.522905 0.550495 B\n0.009066 0.516942 0.800210 B\n0.881068 0.553257 0.125184 B\n0.885103 0.562427 0.373052 B\n0.890069 0.568652 0.625566 B\n0.885380 0.561218 0.876194 B\n0.674062 0.553809 0.126051 B\n0.678970 0.561044 0.373543 B\n0.686078 0.569073 0.625727 B\n0.679544 0.561324 0.876669 B\n0.880081 0.331947 0.124513 B\n0.884980 0.341383 0.377049 B\n0.889501 0.347174 0.624798 B\n0.885749 0.339880 0.873798 B\n0.497503 0.501239 0.200510 B\n0.505311 0.512576 0.949446 B\n0.512022 0.514467 0.800093 B\n0.673370 0.128704 0.125664 B\n0.679650 0.135288 0.376986 B\n0.682860 0.141057 0.625289 B\n0.678997 0.134380 0.873658 B\n0.452002 0.332356 0.125086 B\n0.459163 0.340671 0.377373 B\n0.466423 0.349107 0.624911 B\n0.458439 0.340733 0.874365 B\n0.458531 0.135354 0.377188 B\n0.452233 0.127841 0.125783 B\n0.462188 0.142053 0.625094 B\n0.458029 0.134866 0.873744 B\n0.507622 0.016423 0.699730 B\n0.508148 0.013865 0.949148 B\n0.508868 0.015094 0.301215 B\n0.507343 0.014933 0.550820 B\n0.504671 0.011758 0.800419 B\n0.009053 0.016964 0.246000 O\n0.011538 0.011077 0.498683 O\n0.011608 0.010299 0.753016 O\n",
"nsites": 101,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 1.7347555783988915,
"density_atomic": 0.10479561732581888,
"volume": 963.7807627582557,
"volume_molar": 5.746557836742953,
"formula_full": "Li26 B72 O3",
"formula_reduced": "Li26(B24O)3",
"formula_anonymous": "A3B26C72",
"energy": -576.31374985,
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"energy_uncorrected": -574.25274985,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:27.454000Z",
"spacegroup": 1
},
{
"id": "mp-1227771",
"created_at": "2022-09-04T14:47:59.753974Z",
"structure_string": "Ba2 Sr2 Dy8 O16\n1.0\n0.000000 -3.466446 0.000000\n-10.321844 0.000000 0.000000\n0.000000 0.000000 -12.097179\nBa Sr Dy O\n2 2 8 16\ndirect\n0.750000 0.748428 0.148754 Ba\n0.750000 0.248428 0.351246 Ba\n0.250000 0.254238 0.853084 Sr\n0.250000 0.754238 0.646916 Sr\n0.750000 0.074740 0.613394 Dy\n0.750000 0.574740 0.886606 Dy\n0.250000 0.922986 0.392308 Dy\n0.250000 0.422986 0.107692 Dy\n0.750000 0.079018 0.106803 Dy\n0.750000 0.579018 0.393197 Dy\n0.250000 0.924581 0.885278 Dy\n0.250000 0.424581 0.614722 Dy\n0.750000 0.287821 0.669332 O\n0.750000 0.787821 0.830668 O\n0.250000 0.712010 0.338627 O\n0.250000 0.212010 0.161373 O\n0.750000 0.375547 0.978193 O\n0.750000 0.875547 0.521807 O\n0.250000 0.617064 0.014224 O\n0.250000 0.117064 0.485776 O\n0.750000 0.984870 0.283881 O\n0.750000 0.484870 0.216119 O\n0.250000 0.008797 0.715261 O\n0.250000 0.508797 0.784739 O\n0.750000 0.076957 0.919249 O\n0.750000 0.576957 0.580751 O\n0.250000 0.932943 0.071473 O\n0.250000 0.432943 0.428527 O\n",
"nsites": 28,
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"elements": [
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"Sr",
"Dy",
"O"
],
"chemical_system": "Ba-Dy-O-Sr",
"density": 7.695363891495989,
"density_atomic": 0.0646892616524016,
"volume": 432.8384539377486,
"volume_molar": 9.309336056978209,
"formula_full": "Ba2 Sr2 Dy8 O16",
"formula_reduced": "BaSrDy4O8",
"formula_anonymous": "ABC4D8",
"energy": -227.01938149,
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"updated_at": "2021-11-28T01:38:29.692000Z",
"spacegroup": 26
},
{
"id": "mp-1203103",
"created_at": "2022-09-04T14:48:09.972450Z",
"structure_string": "Nd24 Ga16\n1.0\n-6.028582 6.028582 7.743958\n6.028582 -6.028582 7.743958\n6.028582 6.028582 -7.743958\nNd Ga\n24 16\ndirect\n0.148552 0.648552 0.500000 Nd\n0.648552 0.148552 0.500000 Nd\n0.851448 0.351448 0.500000 Nd\n0.351448 0.851448 0.500000 Nd\n0.668318 0.168318 0.836635 Nd\n0.331682 0.831682 0.163365 Nd\n0.168318 0.331682 0.500000 Nd\n0.831682 0.668318 0.500000 Nd\n0.066444 0.931349 0.269877 Nd\n0.661472 0.796567 0.730123 Nd\n0.566444 0.296567 0.135095 Nd\n0.161472 0.431349 0.864905 Nd\n0.796567 0.066444 0.135095 Nd\n0.931349 0.661472 0.864905 Nd\n0.431349 0.566444 0.269877 Nd\n0.296567 0.161472 0.730123 Nd\n0.933556 0.068651 0.730123 Nd\n0.338528 0.203433 0.269877 Nd\n0.433556 0.703433 0.864905 Nd\n0.838528 0.568651 0.135095 Nd\n0.203433 0.933556 0.864905 Nd\n0.068651 0.338528 0.135095 Nd\n0.568651 0.433556 0.730123 Nd\n0.703433 0.838528 0.269877 Nd\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.115621 0.615621 0.731242 Ga\n0.884379 0.384379 0.268758 Ga\n0.615621 0.884379 0.500000 Ga\n0.384379 0.115621 0.500000 Ga\n0.879475 0.379475 0.856647 Ga\n0.522828 0.022828 0.143353 Ga\n0.379475 0.522828 0.500000 Ga\n0.022828 0.879475 0.500000 Ga\n0.120525 0.620525 0.143353 Ga\n0.477172 0.977172 0.856647 Ga\n0.620525 0.477172 0.500000 Ga\n0.977172 0.120525 0.500000 Ga\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Nd24 Ga16",
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"updated_at": "2021-11-28T01:38:29.855000Z",
"spacegroup": 140
},
{
"id": "mp-685514",
"created_at": "2022-09-04T14:48:05.782770Z",
"structure_string": "K14 Mo72 S88\n1.0\n7.912681 -0.000057 10.568535\n-0.035048 18.735920 49.393509\n-0.017485 -0.000056 24.696774\nK Mo S\n14 72 88\ndirect\n0.052581 -0.000001 0.052634 K\n0.052621 0.249981 0.052644 K\n0.449210 -0.000005 0.449252 K\n0.447244 0.250198 0.447011 K\n0.552618 0.250012 0.552581 K\n0.947753 0.000013 0.947118 K\n0.052651 0.750012 0.052575 K\n0.447779 0.499985 0.447162 K\n0.552577 0.499997 0.552633 K\n0.947255 0.249816 0.947774 K\n0.447035 0.749852 0.447799 K\n0.552665 0.749970 0.552656 K\n0.949200 0.500015 0.949214 K\n0.947036 0.750147 0.947211 K\n0.026567 0.045122 0.176974 Mo\n0.355977 0.037044 0.028346 Mo\n0.250048 0.083723 0.082561 Mo\n0.143084 0.037194 0.323390 Mo\n0.471691 0.044945 0.143731 Mo\n0.028144 0.294782 0.176790 Mo\n0.176896 0.167324 0.357475 Mo\n0.357325 0.287054 0.027287 Mo\n0.082519 0.208229 0.417281 Mo\n0.250214 0.333524 0.082780 Mo\n0.418267 0.207881 0.250051 Mo\n0.142084 0.287322 0.324412 Mo\n0.323319 0.167750 0.472169 Mo\n0.472391 0.294988 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"energy": -312.92505428,
"energy_per_atom": -7.45059653047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.43705428,
"band_gap": 3.8331,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.530000Z",
"spacegroup": 161
}
]
}