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{
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{
"id": "mp-757246",
"created_at": "2022-09-04T14:39:18.893774Z",
"structure_string": "Li4 Ti6 V2 O16\n1.0\n1.679311 -5.739784 0.008966\n-5.282398 -1.576743 2.547169\n-3.584251 -1.059472 -7.631933\nLi Ti V O\n4 6 2 16\ndirect\n0.499998 0.499999 0.999999 Li\n0.999997 0.999999 0.499999 Li\n0.749994 0.249996 0.250000 Li\n0.249999 0.750002 0.749999 Li\n0.249994 0.750004 0.250001 Ti\n0.749999 0.250005 0.749993 Ti\n0.750003 0.749996 0.250007 Ti\n0.249995 0.250000 0.749996 Ti\n0.000005 0.499999 0.499998 Ti\n0.500003 0.000001 0.999999 Ti\n0.000019 0.000015 0.000008 V\n0.499978 0.499979 0.500000 V\n0.999388 0.527167 0.263819 O\n0.499386 0.027156 0.763812 O\n0.000611 0.472833 0.736179 O\n0.500613 0.972845 0.236185 O\n0.732596 0.773736 0.020355 O\n0.232582 0.273702 0.520347 O\n0.267411 0.226267 0.979645 O\n0.767425 0.726302 0.479653 O\n0.267750 0.770213 0.014302 O\n0.767774 0.270166 0.514294 O\n0.504499 0.533238 0.251141 O\n0.004495 0.033247 0.751175 O\n0.495500 0.466763 0.748865 O\n0.995504 0.966755 0.248830 O\n0.732256 0.229784 0.985698 O\n0.232233 0.729829 0.485705 O\n",
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"formula_full": "Li4 Ti6 V2 O16",
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"spacegroup": 12
},
{
"id": "mp-675770",
"created_at": "2022-09-04T14:39:18.896223Z",
"structure_string": "Nd3 U2 O10\n1.0\n2.746860 6.001097 0.000000\n-2.746860 6.001097 0.000000\n0.000000 5.758071 6.277416\nNd U O\n3 2 10\ndirect\n0.399616 0.399616 0.902622 Nd\n0.000000 0.000000 0.500000 Nd\n0.600384 0.600384 0.097378 Nd\n0.192225 0.192225 0.708999 U\n0.807775 0.807775 0.291001 U\n0.225598 0.774402 0.000000 O\n0.862008 0.352694 0.610604 O\n0.470407 0.945425 0.213534 O\n0.774402 0.225598 0.000000 O\n0.054575 0.529593 0.786466 O\n0.352694 0.862008 0.610604 O\n0.945425 0.470407 0.213534 O\n0.647306 0.137992 0.389396 O\n0.529593 0.054575 0.786466 O\n0.137992 0.647306 0.389396 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 8.57548027746497,
"density_atomic": 0.0724791650335865,
"volume": 206.95602650843273,
"volume_molar": 8.308788818427155,
"formula_full": "Nd3 U2 O10",
"formula_reduced": "Nd3U2O10",
"formula_anonymous": "A2B3C10",
"energy": -144.06532543,
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},
{
"id": "mp-1191322",
"created_at": "2022-09-04T14:39:18.896791Z",
"structure_string": "Co2 N12 Cl4 O4\n1.0\n5.390807 5.767033 0.000000\n-5.390807 5.767033 0.000000\n0.000000 4.230300 9.268258\nCo N Cl O\n2 12 4 4\ndirect\n0.990218 0.009782 0.750000 Co\n0.009782 0.990218 0.250000 Co\n0.707390 0.292610 0.750000 N\n0.292610 0.707390 0.250000 N\n0.826392 0.173608 0.750000 N\n0.173608 0.826392 0.250000 N\n0.411415 0.834305 0.837001 N\n0.165695 0.588585 0.662999 N\n0.588585 0.165695 0.162999 N\n0.834305 0.411415 0.337001 N\n0.494022 0.766510 0.907960 N\n0.233490 0.505978 0.592040 N\n0.505978 0.233490 0.092040 N\n0.766510 0.494022 0.407960 N\n0.786920 0.953008 0.432949 Cl\n0.046992 0.213080 0.067051 Cl\n0.213080 0.046992 0.567051 Cl\n0.953008 0.786920 0.932949 Cl\n0.566024 0.259702 0.729526 O\n0.740298 0.433976 0.770474 O\n0.433976 0.740298 0.270474 O\n0.259702 0.566024 0.229526 O\n",
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"elements": [
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],
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"volume": 576.2810390456588,
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"formula_full": "Co2 N12 Cl4 O4",
"formula_reduced": "CoN6(ClO)2",
"formula_anonymous": "AB2C2D6",
"energy": -144.48844566999998,
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"spacegroup": 15
},
{
"id": "mp-636598",
"created_at": "2022-09-04T14:39:18.899090Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n9.926112 0.000000 0.000000\n0.000000 7.786980 0.000000\n0.000000 7.725967 13.700115\nRb Zn Br\n8 4 16\ndirect\n0.622833 0.341148 0.396856 Rb\n0.014590 0.918324 0.327841 Rb\n0.514590 0.081676 0.172159 Rb\n0.485410 0.918324 0.827841 Rb\n0.877167 0.341148 0.896856 Rb\n0.985410 0.081676 0.672159 Rb\n0.122833 0.658852 0.103144 Rb\n0.377167 0.658852 0.603144 Rb\n0.726171 0.674056 0.076736 Zn\n0.273829 0.325944 0.923264 Zn\n0.773829 0.674056 0.576736 Zn\n0.226171 0.325944 0.423264 Zn\n0.017410 0.674815 0.583849 Br\n0.517410 0.325185 0.916151 Br\n0.679717 0.786994 0.414079 Br\n0.179717 0.213006 0.085921 Br\n0.677877 0.886765 0.634845 Br\n0.822123 0.886765 0.134845 Br\n0.982590 0.325185 0.416151 Br\n0.482590 0.674815 0.083849 Br\n0.322123 0.113235 0.365155 Br\n0.820283 0.786994 0.914079 Br\n0.804536 0.338612 0.182696 Br\n0.177877 0.113235 0.865155 Br\n0.304536 0.661388 0.317304 Br\n0.320283 0.213006 0.585921 Br\n0.195464 0.661388 0.817304 Br\n0.695464 0.338612 0.682696 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Br-Rb-Zn",
"density": 3.4872305494311755,
"density_atomic": 0.0264414695339073,
"volume": 1058.9426568782085,
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"formula_full": "Rb8 Zn4 Br16",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -87.88663832,
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"updated_at": "2021-11-28T01:34:40.596000Z",
"spacegroup": 14
},
{
"id": "mp-11737",
"created_at": "2022-09-04T14:39:18.902490Z",
"structure_string": "Li8 Si2 O8\n1.0\n5.045389 0.000000 0.000000\n1.864460 4.695321 0.000000\n2.464893 0.047509 7.157652\nLi Si O\n8 2 8\ndirect\n0.762283 0.735863 0.006191 Li\n0.237717 0.264137 0.993809 Li\n0.510051 0.763494 0.443719 Li\n0.489949 0.236506 0.556281 Li\n0.077295 0.249149 0.408542 Li\n0.922705 0.750851 0.591458 Li\n0.611297 0.213574 0.192493 Li\n0.388703 0.786426 0.807507 Li\n0.841451 0.218461 0.763026 Si\n0.158549 0.781539 0.236974 Si\n0.636815 0.013561 0.806149 O\n0.363185 0.986439 0.193851 O\n0.300094 0.518499 0.374006 O\n0.699906 0.481501 0.625994 O\n0.819421 0.970096 0.368700 O\n0.180579 0.029904 0.631300 O\n0.149809 0.664211 0.048234 O\n0.850191 0.335789 0.951766 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.3473405366044275,
"density_atomic": 0.10615537309767037,
"volume": 169.56277835733044,
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"formula_full": "Li8 Si2 O8",
"formula_reduced": "Li4SiO4",
"formula_anonymous": "AB4C4",
"energy": -113.85360126,
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"total_magnetization": 3.23e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.588000Z",
"spacegroup": 2
},
{
"id": "mp-1219874",
"created_at": "2022-09-04T14:39:20.197126Z",
"structure_string": "Pr2 Ni1 Ge3\n1.0\n2.126495 -3.683197 0.000000\n2.126495 3.683197 0.000000\n0.000000 0.000000 8.368240\nPr Ni Ge\n2 1 3\ndirect\n0.333333 0.666667 0.729752 Pr\n0.333333 0.666667 0.270248 Pr\n0.666667 0.333333 0.500000 Ni\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"elements": [
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],
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"density": 7.073972886380567,
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"volume": 131.08513237956518,
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"formula_full": "Pr2 Ni1 Ge3",
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"formula_anonymous": "AB2C3",
"energy": -33.00486476,
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"updated_at": "2021-11-28T01:34:35.470000Z",
"spacegroup": 187
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{
"id": "mp-1225216",
"created_at": "2022-09-04T14:39:18.889776Z",
"structure_string": "Fe2 Co2 Bi4 As4 O24\n1.0\n6.188640 0.000000 0.000000\n0.429558 9.089468 0.000000\n1.231353 2.907760 8.710331\nFe Co Bi As O\n2 2 4 4 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.319984 0.092431 0.608582 Bi\n0.680016 0.907569 0.391418 Bi\n0.316302 0.592991 0.606976 Bi\n0.683698 0.407009 0.393024 Bi\n0.204046 0.158973 0.220394 As\n0.795954 0.841027 0.779606 As\n0.207651 0.657510 0.217318 As\n0.792349 0.342490 0.782682 As\n0.235256 0.341413 0.085996 O\n0.764744 0.658587 0.914004 O\n0.620520 0.133127 0.450695 O\n0.379480 0.866873 0.549305 O\n0.140181 0.673689 0.395503 O\n0.859819 0.326311 0.604497 O\n0.445435 0.555095 0.188327 O\n0.554565 0.444905 0.811673 O\n0.618491 0.632827 0.451023 O\n0.381509 0.367173 0.548977 O\n0.258215 0.611957 0.913293 O\n0.741785 0.388043 0.086707 O\n0.443449 0.058743 0.193374 O\n0.556551 0.941257 0.806626 O\n0.231970 0.840835 0.086445 O\n0.768030 0.159165 0.913555 O\n0.139989 0.178539 0.397375 O\n0.860011 0.821461 0.602625 O\n0.983964 0.069970 0.186382 O\n0.016036 0.930030 0.813618 O\n0.287251 0.113145 0.909984 O\n0.712749 0.886855 0.090016 O\n0.985476 0.568034 0.185434 O\n0.014524 0.431966 0.814566 O\n",
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"formula_full": "Fe2 Co2 Bi4 As4 O24",
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{
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"structure_string": "Y1 Cu2 Ge2\n1.0\n-2.026676 2.026676 5.186778\n2.026676 -2.026676 5.186778\n2.026676 2.026676 -5.186778\nY Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.619056 0.619056 0.000000 Ge\n0.380944 0.380944 0.000000 Ge\n",
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"formula_full": "Y1 Cu2 Ge2",
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"energy": -26.43659222,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:42.053000Z",
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{
"id": "mp-1226212",
"created_at": "2022-09-04T14:39:19.022878Z",
"structure_string": "Cr1 Ni1 Sb2\n1.0\n2.013581 -3.487625 0.000000\n2.013581 3.487625 0.000000\n0.000000 0.000000 5.444078\nCr Ni Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.269848 Sb\n0.666667 0.333333 0.730152 Sb\n",
"nsites": 4,
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"formula_full": "Cr1 Ni1 Sb2",
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{
"id": "mp-774312",
"created_at": "2022-09-04T14:39:19.277859Z",
"structure_string": "Li4 Co1 Ni5 P6 O24\n1.0\n8.284852 0.000000 0.000000\n3.733607 7.466095 0.000000\n3.763154 2.355095 7.088318\nLi Co Ni P O\n4 1 5 6 24\ndirect\n0.748194 0.144936 0.356591 Li\n0.258871 0.854838 0.645326 Li\n0.643847 0.258478 0.856173 Li\n0.856082 0.644156 0.258961 Li\n0.857666 0.855018 0.857347 Co\n0.008304 0.001931 0.997274 Ni\n0.357479 0.358137 0.356225 Ni\n0.493527 0.502783 0.499785 Ni\n0.141463 0.143999 0.143508 Ni\n0.645154 0.646409 0.648404 Ni\n0.052707 0.747222 0.452523 P\n0.448600 0.048215 0.752607 P\n0.750128 0.451413 0.048472 P\n0.247278 0.545727 0.953236 P\n0.551129 0.953615 0.248308 P\n0.947305 0.246566 0.545048 P\n0.473980 0.894569 0.684085 O\n0.680569 0.476246 0.896354 O\n0.896844 0.678384 0.477973 O\n0.052297 0.911855 0.260810 O\n0.014283 0.814531 0.614256 O\n0.249593 0.598229 0.434025 O\n0.251703 0.070061 0.904137 O\n0.453282 0.239038 0.589787 O\n0.179337 0.389832 0.987499 O\n0.603268 0.431490 0.250283 O\n0.089387 0.749623 0.929942 O\n0.386566 0.001177 0.187892 O\n0.611749 0.008911 0.822027 O\n0.899186 0.249734 0.071862 O\n0.399505 0.569186 0.752640 O\n0.818341 0.612270 0.012460 O\n0.569546 0.753445 0.401394 O\n0.754256 0.926535 0.087373 O\n0.748359 0.401435 0.573594 O\n0.962828 0.183412 0.393564 O\n0.930311 0.087291 0.748543 O\n0.111516 0.305083 0.505498 O\n0.312319 0.517319 0.107925 O\n0.543242 0.103901 0.309288 O\n",
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"formula_full": "Li4 Co1 Ni5 P6 O24",
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{
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"created_at": "2022-09-04T14:39:19.287298Z",
"structure_string": "Ba2 Hf2 Si6 O18\n1.0\n3.417956 -5.920073 0.000000\n3.417956 5.920073 0.000000\n0.000000 0.000000 10.110180\nBa Hf Si O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.947543 0.393875 0.750000 Si\n0.606125 0.553669 0.750000 Si\n0.446331 0.052457 0.750000 Si\n0.947543 0.553669 0.250000 Si\n0.606125 0.052457 0.250000 Si\n0.446331 0.393875 0.250000 Si\n0.861323 0.581173 0.750000 O\n0.418827 0.280150 0.750000 O\n0.719850 0.138677 0.750000 O\n0.861323 0.280150 0.250000 O\n0.418827 0.138677 0.250000 O\n0.719850 0.581173 0.250000 O\n0.087220 0.410884 0.883800 O\n0.589116 0.676336 0.883800 O\n0.323664 0.912780 0.883800 O\n0.087220 0.410884 0.616200 O\n0.589116 0.676336 0.616200 O\n0.323664 0.912780 0.616200 O\n0.087220 0.676336 0.383800 O\n0.589116 0.912780 0.383800 O\n0.323664 0.410884 0.383800 O\n0.087220 0.676336 0.116200 O\n0.589116 0.912780 0.116200 O\n0.323664 0.410884 0.116200 O\n",
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],
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"volume_molar": 8.799850300088236,
"formula_full": "Ba2 Hf2 Si6 O18",
"formula_reduced": "BaHf(SiO3)3",
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},
{
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"structure_string": "Sr1 Sm1 Fe1 Sn1 O6\n1.0\n0.000000 -4.015192 -4.015192\n4.015192 0.000000 -4.015192\n4.015192 -4.015192 0.000000\nSr Sm Fe Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753209 0.246791 0.246791 O\n0.246791 0.753209 0.753209 O\n0.753209 0.246791 0.753209 O\n0.246791 0.753209 0.246791 O\n0.753209 0.753209 0.246791 O\n0.246791 0.246791 0.753209 O\n",
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"density_atomic": 0.07724156281832474,
"volume": 129.4639781372679,
"volume_molar": 7.796502996921899,
"formula_full": "Sr1 Sm1 Fe1 Sn1 O6",
"formula_reduced": "SrSmFeSnO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:42.903000Z",
"spacegroup": 216
}
]
}