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{
"id": "mp-753628",
"created_at": "2022-09-04T14:40:16.770174Z",
"structure_string": "Li2 V2 F12\n1.0\n2.686538 -4.738879 0.000000\n2.686538 4.738879 0.000000\n0.000000 0.000000 8.669945\nLi V F\n2 2 12\ndirect\n0.442023 0.557977 0.025010 Li\n0.557977 0.442023 0.525010 Li\n0.882990 0.117010 0.742648 V\n0.117010 0.882990 0.242648 V\n0.153476 0.330251 0.598233 F\n0.933751 0.066249 0.284655 F\n0.092228 0.386432 0.888261 F\n0.669749 0.846524 0.598233 F\n0.613568 0.907772 0.888261 F\n0.694240 0.305760 0.694698 F\n0.305760 0.694240 0.194698 F\n0.386432 0.092228 0.388261 F\n0.330251 0.153476 0.098233 F\n0.907772 0.613568 0.388261 F\n0.066249 0.933751 0.784655 F\n0.846524 0.669749 0.098233 F\n",
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{
"id": "mp-762344",
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"structure_string": "Na16 Nb10 O28\n1.0\n8.665975 0.000000 0.000000\n-3.400487 8.067296 0.000000\n-1.963101 -3.716121 9.976467\nNa Nb O\n16 10 28\ndirect\n0.459214 0.682976 0.020146 Na\n0.000000 0.000000 0.000000 Na\n0.206962 0.686769 0.196241 Na\n0.305011 0.366979 0.175475 Na\n0.370551 0.019360 0.116270 Na\n0.703711 0.421227 0.296229 Na\n0.106844 0.482039 0.388485 Na\n0.567756 0.135237 0.428143 Na\n0.500000 0.500000 0.500000 Na\n0.432244 0.864763 0.571857 Na\n0.893156 0.517961 0.611515 Na\n0.296289 0.578773 0.703771 Na\n0.629449 0.980640 0.883730 Na\n0.694989 0.633021 0.824525 Na\n0.793038 0.313231 0.803759 Na\n0.540786 0.317024 0.979854 Na\n0.852532 0.705496 0.141921 Nb\n0.780153 0.085046 0.209447 Nb\n0.625208 0.773832 0.356890 Nb\n0.169373 0.099235 0.344514 Nb\n0.031998 0.859880 0.471203 Nb\n0.968002 0.140120 0.528797 Nb\n0.830627 0.900765 0.655486 Nb\n0.374792 0.226168 0.643110 Nb\n0.219847 0.914954 0.790553 Nb\n0.147468 0.294504 0.858079 Nb\n0.807599 0.532036 0.984829 O\n0.755364 0.859801 0.058617 O\n0.618483 0.592174 0.178835 O\n0.557451 0.910160 0.235146 O\n0.671042 0.177343 0.106442 O\n0.097030 0.887285 0.164882 O\n0.968147 0.644199 0.286615 O\n0.881910 0.933363 0.327083 O\n0.393587 0.638799 0.354535 O\n0.034314 0.198830 0.221811 O\n0.398266 0.235036 0.312615 O\n0.695144 0.993559 0.526414 O\n0.763692 0.676420 0.473150 O\n0.844931 0.254684 0.395542 O\n0.155069 0.745316 0.604458 O\n0.236308 0.323580 0.526850 O\n0.304856 0.006441 0.473586 O\n0.601734 0.764964 0.687385 O\n0.965686 0.801170 0.778189 O\n0.606413 0.361201 0.645465 O\n0.118090 0.066637 0.672917 O\n0.031853 0.355801 0.713385 O\n0.902970 0.112715 0.835118 O\n0.328958 0.822657 0.893558 O\n0.442549 0.089840 0.764854 O\n0.381517 0.407826 0.821165 O\n0.244636 0.140199 0.941383 O\n0.192401 0.467964 0.015171 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "Na-Nb-O",
"density": 4.154256340842789,
"density_atomic": 0.07742327991424788,
"volume": 697.4646393153205,
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"formula_full": "Na16 Nb10 O28",
"formula_reduced": "Na8Nb5O14",
"formula_anonymous": "A5B8C14",
"energy": -395.10169256,
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"updated_at": "2021-11-28T01:34:53.047000Z",
"spacegroup": 2
},
{
"id": "mp-1207972",
"created_at": "2022-09-04T14:40:17.061094Z",
"structure_string": "U4 Ti6 Ge8\n1.0\n7.127392 0.000000 0.000000\n0.000000 7.019499 0.000000\n0.000000 2.437284 6.687114\nU Ti Ge\n4 6 8\ndirect\n0.662414 0.942903 0.678860 U\n0.337586 0.057097 0.321140 U\n0.162414 0.557097 0.321140 U\n0.837586 0.442903 0.678860 U\n0.665548 0.750409 0.249489 Ti\n0.334452 0.249591 0.750511 Ti\n0.165548 0.749591 0.750511 Ti\n0.834452 0.250409 0.249489 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.954514 0.862927 0.409482 Ge\n0.045486 0.137073 0.590518 Ge\n0.454514 0.637073 0.590518 Ge\n0.545486 0.362927 0.409482 Ge\n0.863312 0.638882 0.996510 Ge\n0.136688 0.361118 0.003490 Ge\n0.363312 0.861118 0.003490 Ge\n0.636688 0.138882 0.996510 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ti",
"Ge"
],
"chemical_system": "Ge-Ti-U",
"density": 9.03544226698341,
"density_atomic": 0.05380182609439817,
"volume": 334.56113494025357,
"volume_molar": 11.193190263530896,
"formula_full": "U4 Ti6 Ge8",
"formula_reduced": "U2Ti3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -138.57088625,
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"updated_at": "2021-11-28T01:34:53.048000Z",
"spacegroup": 14
},
{
"id": "mp-631576",
"created_at": "2022-09-04T14:40:12.425046Z",
"structure_string": "Mo1 Pt2 Br1\n1.0\n0.000000 3.222244 3.222244\n3.222244 0.000000 3.222244\n3.222244 3.222244 0.000000\nMo Pt Br\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Mo\n0.500000 0.500000 0.500000 Pt\n0.250000 0.250000 0.250000 Pt\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"Pt",
"Br"
],
"chemical_system": "Br-Mo-Pt",
"density": 14.046543533389134,
"density_atomic": 0.05977983673757426,
"volume": 66.912193446755,
"volume_molar": 10.073866187417703,
"formula_full": "Mo1 Pt2 Br1",
"formula_reduced": "MoPt2Br",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:53.049000Z",
"spacegroup": 216
},
{
"id": "mp-1174608",
"created_at": "2022-09-04T14:40:35.421010Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.562795 -0.155818 -1.962066\n0.908786 5.880500 -2.681041\n-0.234711 -0.122926 7.695878\nLi Mn Co O\n8 2 4 14\ndirect\n0.217600 0.434541 0.146715 Li\n0.926933 0.859336 0.285914 Li\n0.641997 0.284056 0.430616 Li\n0.358521 0.715375 0.565790 Li\n0.066877 0.142736 0.710036 Li\n0.786332 0.571112 0.858161 Li\n0.502416 0.993573 0.005639 Li\n0.426881 0.856056 0.286116 Li\n0.001590 0.999729 0.001756 Mn\n0.711209 0.431530 0.143811 Mn\n0.142110 0.279248 0.426263 Co\n0.847708 0.714765 0.567094 Co\n0.563960 0.138519 0.704151 Co\n0.296504 0.576662 0.860844 Co\n0.888767 0.276122 0.941460 O\n0.612650 0.692441 0.074287 O\n0.281951 0.139331 0.210953 O\n0.011229 0.550445 0.346222 O\n0.750872 0.995933 0.516497 O\n0.459692 0.432776 0.652012 O\n0.170723 0.864367 0.798551 O\n0.551785 0.562107 0.349820 O\n0.253200 0.023972 0.507568 O\n0.979984 0.436310 0.631023 O\n0.703078 0.867785 0.795664 O\n0.423038 0.296710 0.937655 O\n0.106097 0.721236 0.051517 O\n0.816297 0.143226 0.193861 O\n",
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"Co",
"O"
],
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"volume": 248.41719102043,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.44585014,
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{
"id": "mp-27668",
"created_at": "2022-09-04T14:40:15.334002Z",
"structure_string": "Mg4 Ga10\n1.0\n-4.331063 4.331063 3.608543\n4.331063 -4.331063 3.608543\n4.331063 4.331063 -3.608543\nMg Ga\n4 10\ndirect\n0.699424 0.699424 0.398849 Mg\n0.699424 0.300576 0.000000 Mg\n0.300576 0.699424 0.000000 Mg\n0.300576 0.300576 0.601151 Mg\n0.181235 0.884305 0.703070 Ga\n0.478166 0.181235 0.296930 Ga\n0.884305 0.181235 0.703070 Ga\n0.181235 0.478166 0.296930 Ga\n0.710063 0.710063 0.000000 Ga\n0.289937 0.289937 0.000000 Ga\n0.521834 0.818765 0.703070 Ga\n0.818765 0.115695 0.296930 Ga\n0.818765 0.521834 0.703070 Ga\n0.115695 0.818765 0.296930 Ga\n",
"nsites": 14,
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"elements": [
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"density": 4.872308610853556,
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"formula_full": "Mg4 Ga10",
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"formula_anonymous": "A2B5",
"energy": -38.42229507,
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{
"id": "mp-1022964",
"created_at": "2022-09-04T14:40:08.974996Z",
"structure_string": "Y2 Mg12 Cu2\n1.0\n4.954655 0.000000 0.000000\n0.000000 6.058748 0.000000\n0.000000 0.000000 12.047795\nY Mg Cu\n2 12 2\ndirect\n0.500000 0.000000 0.188472 Y\n0.500000 0.500000 0.688472 Y\n0.500000 0.249228 0.434627 Mg\n0.500000 0.750772 0.434627 Mg\n0.000000 0.745675 0.079758 Mg\n0.000000 0.254325 0.079758 Mg\n0.000000 0.000000 0.346235 Mg\n0.000000 0.500000 0.303000 Mg\n0.500000 0.749228 0.934627 Mg\n0.500000 0.250772 0.934627 Mg\n0.000000 0.245675 0.579758 Mg\n0.000000 0.754325 0.579758 Mg\n0.000000 0.500000 0.846235 Mg\n0.000000 0.000000 0.803000 Mg\n0.500000 0.500000 0.133520 Cu\n0.500000 0.000000 0.633520 Cu\n",
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"elements": [
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],
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"density": 2.7390631382228663,
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{
"id": "mp-726097",
"created_at": "2022-09-04T14:40:24.777158Z",
"structure_string": "Er2 P6 O12\n1.0\n2.863023 7.258700 0.000000\n-2.863023 7.258700 0.000000\n0.000000 5.509037 10.638362\nEr P O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.597938 0.597938 0.777337 P\n0.402062 0.402062 0.222663 P\n0.322645 0.322645 0.573752 P\n0.677355 0.677355 0.426248 P\n0.834498 0.834498 0.843833 P\n0.165502 0.165502 0.156167 P\n0.355091 0.799764 0.855153 O\n0.799764 0.355091 0.855153 O\n0.644909 0.200236 0.144847 O\n0.200236 0.644909 0.144847 O\n0.607132 0.165133 0.519009 O\n0.165133 0.607132 0.519009 O\n0.392868 0.834867 0.480991 O\n0.834867 0.392868 0.480991 O\n0.870359 0.870359 0.945352 O\n0.129641 0.129641 0.054648 O\n0.924523 0.924523 0.711154 O\n0.075477 0.075477 0.288846 O\n",
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"formula_full": "Er2 P6 O12",
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"spacegroup": 12
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{
"id": "mp-1214861",
"created_at": "2022-09-04T14:40:23.013384Z",
"structure_string": "Al2 H12\n1.0\n5.457904 2.715879 0.000000\n-5.457904 2.715879 0.000000\n0.000000 0.183274 17.209803\nAl H\n2 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.004693 0.132693 0.250095 H\n0.995307 0.867307 0.749905 H\n0.677706 0.284421 0.997488 H\n0.867307 0.995307 0.249905 H\n0.322294 0.715579 0.002512 H\n0.132693 0.004693 0.750095 H\n0.748348 0.498555 0.370855 H\n0.715579 0.322294 0.502512 H\n0.251652 0.501445 0.629145 H\n0.284421 0.677706 0.497488 H\n0.501445 0.251652 0.129145 H\n0.498555 0.748348 0.870855 H\n",
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{
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{
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{
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}