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{
"id": "mp-684623",
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"structure_string": "Zr20 C18\n1.0\n3.350488 8.183167 0.000000\n-3.350488 8.183167 0.000000\n0.000000 5.444626 9.661092\nZr C\n20 18\ndirect\n0.223707 0.478414 0.947436 Zr\n0.721232 0.966915 0.956459 Zr\n0.564510 0.331089 0.648360 Zr\n0.435490 0.668911 0.351640 Zr\n0.278768 0.033085 0.043541 Zr\n0.081618 0.814352 0.645383 Zr\n0.123838 0.372322 0.750292 Zr\n0.918382 0.185648 0.354617 Zr\n0.966915 0.721232 0.456459 Zr\n0.776293 0.521586 0.052564 Zr\n0.627678 0.876162 0.749708 Zr\n0.814352 0.081618 0.145383 Zr\n0.478414 0.223707 0.447436 Zr\n0.668911 0.435490 0.851640 Zr\n0.521586 0.776293 0.552564 Zr\n0.331089 0.564510 0.148360 Zr\n0.372322 0.123838 0.250292 Zr\n0.185648 0.918382 0.854617 Zr\n0.033085 0.278768 0.543541 Zr\n0.876162 0.627678 0.249708 Zr\n0.076041 0.321053 0.150128 C\n0.923959 0.678947 0.849872 C\n0.575239 0.827394 0.147706 C\n0.776721 0.024680 0.549964 C\n0.424761 0.172606 0.852294 C\n0.623356 0.376644 0.250000 C\n0.275308 0.528406 0.551261 C\n0.471594 0.724692 0.948739 C\n0.321053 0.076041 0.650128 C\n0.172606 0.424761 0.352294 C\n0.975320 0.223279 0.950036 C\n0.827394 0.575239 0.647706 C\n0.024680 0.776721 0.049964 C\n0.678947 0.923959 0.349872 C\n0.724692 0.471594 0.448739 C\n0.528406 0.275308 0.051261 C\n0.376644 0.623356 0.750000 C\n0.223279 0.975320 0.450036 C\n",
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{
"id": "mp-1192480",
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"structure_string": "Rb2 Mg2 Cl6 O12\n1.0\n-4.485188 -4.764821 -0.566833\n-4.485188 4.764821 -0.566833\n-2.089978 0.000000 -11.646220\nRb Mg Cl O\n2 2 6 12\ndirect\n0.975228 0.024772 0.250000 Rb\n0.024772 0.975228 0.750000 Rb\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.081425 0.531432 0.202034 Cl\n0.468568 0.918575 0.297966 Cl\n0.918575 0.468568 0.797966 Cl\n0.531432 0.081425 0.702034 Cl\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.575828 0.515453 0.197537 O\n0.484547 0.424172 0.302463 O\n0.424172 0.484547 0.802463 O\n0.515453 0.575828 0.697537 O\n0.928381 0.554095 0.488167 O\n0.445905 0.071619 0.011833 O\n0.071619 0.445905 0.511833 O\n0.554095 0.928381 0.988167 O\n0.217070 0.491325 0.077341 O\n0.508675 0.782930 0.422659 O\n0.782930 0.508675 0.922659 O\n0.491325 0.217070 0.577341 O\n",
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{
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"structure_string": "Li4 Cu3 F10\n1.0\n5.429661 0.000000 0.000000\n-2.333324 5.153313 0.000000\n-0.604354 -2.490800 7.788389\nLi Cu F\n4 3 10\ndirect\n0.060763 0.982280 0.691893 Li\n0.601847 0.080505 0.712067 Li\n0.398153 0.919495 0.287933 Li\n0.939237 0.017720 0.308107 Li\n0.320218 0.618368 0.850671 Cu\n0.500000 0.500000 0.500000 Cu\n0.679782 0.381632 0.149329 Cu\n0.987395 0.285143 0.778633 F\n0.715442 0.739798 0.720372 F\n0.237098 0.754531 0.674624 F\n0.635254 0.811520 0.414487 F\n0.364746 0.188480 0.585513 F\n0.762902 0.245469 0.325376 F\n0.284558 0.260202 0.279628 F\n0.012605 0.714857 0.221367 F\n0.500000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
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"structure_string": "Na12 Co4 As2 C8 O32\n1.0\n0.000000 7.015160 7.015160\n7.015160 0.000000 7.015160\n7.015160 7.015160 0.000000\nNa Co As C O\n12 4 2 8 32\ndirect\n0.039290 0.460710 0.039290 Na\n0.039290 0.039290 0.460710 Na\n0.460710 0.039290 0.039290 Na\n0.789290 0.210710 0.789290 Na\n0.039290 0.460710 0.460710 Na\n0.460710 0.460710 0.039290 Na\n0.210710 0.789290 0.789290 Na\n0.789290 0.789290 0.210710 Na\n0.460710 0.039290 0.460710 Na\n0.210710 0.210710 0.789290 Na\n0.789290 0.210710 0.210710 Na\n0.210710 0.789290 0.210710 Na\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 As\n0.839633 0.839633 0.839633 C\n0.768898 0.410367 0.410367 C\n0.410367 0.410367 0.768898 C\n0.410367 0.768898 0.410367 C\n0.839633 0.481102 0.839633 C\n0.839633 0.839633 0.481102 C\n0.481102 0.839633 0.839633 C\n0.410367 0.410367 0.410367 C\n0.983133 0.726192 0.812528 O\n0.726192 0.812528 0.983133 O\n0.812528 0.983133 0.726192 O\n0.771854 0.266867 0.437472 O\n0.070869 0.787393 0.070869 O\n0.523808 0.266867 0.771854 O\n0.266867 0.437472 0.771854 O\n0.787393 0.070869 0.070869 O\n0.070869 0.070869 0.787393 O\n0.771854 0.523808 0.266867 O\n0.771854 0.437472 0.523808 O\n0.070869 0.070869 0.070869 O\n0.437472 0.771854 0.266867 O\n0.437472 0.523808 0.771854 O\n0.266867 0.771854 0.523808 O\n0.726192 0.478146 0.812528 O\n0.523808 0.771854 0.437472 O\n0.983133 0.478146 0.726192 O\n0.812528 0.726192 0.478146 O\n0.812528 0.478146 0.983133 O\n0.179131 0.179131 0.179131 O\n0.478146 0.812528 0.726192 O\n0.478146 0.726192 0.983133 O\n0.462607 0.179131 0.179131 O\n0.179131 0.179131 0.462607 O\n0.983133 0.812528 0.478146 O\n0.726192 0.983133 0.478146 O\n0.179131 0.462607 0.179131 O\n0.478146 0.983133 0.812528 O\n0.437472 0.266867 0.523808 O\n0.523808 0.437472 0.266867 O\n0.266867 0.523808 0.437472 O\n",
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"formula_full": "Na12 Co4 As2 C8 O32",
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{
"id": "mp-773517",
"created_at": "2022-09-04T14:43:56.345156Z",
"structure_string": "Sc4 Mn8 O20\n1.0\n5.720564 0.000000 0.000000\n0.000000 7.107038 0.000000\n0.000000 0.000000 8.308257\nSc Mn O\n4 8 20\ndirect\n0.000000 0.140494 0.166506 Sc\n0.000000 0.359506 0.666506 Sc\n0.000000 0.640494 0.333494 Sc\n0.000000 0.859506 0.833494 Sc\n0.250525 0.000000 0.500000 Mn\n0.749475 0.000000 0.500000 Mn\n0.500000 0.086198 0.845165 Mn\n0.500000 0.413802 0.345165 Mn\n0.250525 0.500000 0.000000 Mn\n0.749475 0.500000 0.000000 Mn\n0.500000 0.586198 0.654835 Mn\n0.500000 0.913802 0.154835 Mn\n0.260530 0.000000 0.000000 O\n0.739470 0.000000 0.000000 O\n0.233401 0.121358 0.705000 O\n0.766599 0.121358 0.705000 O\n0.500000 0.147829 0.421956 O\n0.000000 0.166722 0.433316 O\n0.000000 0.333278 0.933316 O\n0.500000 0.352171 0.921956 O\n0.233401 0.378642 0.205000 O\n0.766599 0.378642 0.205000 O\n0.260530 0.500000 0.500000 O\n0.739470 0.500000 0.500000 O\n0.233401 0.621358 0.795000 O\n0.766599 0.621358 0.795000 O\n0.500000 0.647829 0.078044 O\n0.000000 0.666722 0.066684 O\n0.000000 0.833278 0.566684 O\n0.500000 0.852171 0.578044 O\n0.233401 0.878642 0.295000 O\n0.766599 0.878642 0.295000 O\n",
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{
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{
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{
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{
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"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n-0.387096 6.517681 -0.042702\n-0.441217 -0.798385 8.536320\n10.576357 -0.071944 -0.441329\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.752308 0.120514 0.106064 Li\n0.752074 0.120536 0.606168 Li\n0.142369 0.874555 0.020988 Li\n0.142287 0.874572 0.521072 Li\n0.410685 0.745202 0.206315 Li\n0.410639 0.745076 0.706426 Li\n0.485260 0.249601 0.420875 Li\n0.485134 0.249560 0.920851 Li\n0.928343 0.750732 0.254376 Li\n0.928275 0.750616 0.754427 Li\n0.967811 0.243812 0.372757 Li\n0.967869 0.243828 0.872761 Li\n0.208314 0.353300 0.655264 Mn\n0.688035 0.641317 0.972012 Mn\n0.208516 0.353136 0.155472 Mn\n0.687751 0.641742 0.471636 Mn\n0.701670 0.410967 0.206358 P\n0.701657 0.411028 0.706255 P\n0.194673 0.583706 0.420863 P\n0.194701 0.583534 0.920910 P\n0.189885 0.042674 0.212053 C\n0.189832 0.042603 0.712061 C\n0.706529 0.951845 0.415421 C\n0.706514 0.951751 0.915412 C\n0.738302 0.902175 0.027434 O\n0.738276 0.902310 0.527434 O\n0.158858 0.092584 0.100150 O\n0.158870 0.092573 0.600166 O\n0.525166 0.314243 0.117275 O\n0.525143 0.314206 0.617232 O\n0.371317 0.680242 0.009905 O\n0.371216 0.680298 0.509992 O\n0.756857 0.573821 0.158536 O\n0.756770 0.573833 0.658385 O\n0.139504 0.420811 0.468537 O\n0.139575 0.420704 0.968742 O\n0.888693 0.309671 0.202028 O\n0.888711 0.309696 0.701962 O\n0.007567 0.684950 0.425189 O\n0.007597 0.684798 0.925236 O\n0.179818 0.891136 0.218236 O\n0.179716 0.891053 0.718183 O\n0.716106 0.103304 0.408908 O\n0.716103 0.103217 0.908965 O\n0.256450 0.565969 0.281388 O\n0.256262 0.565711 0.781410 O\n0.639851 0.428778 0.345789 O\n0.639888 0.428733 0.845722 O\n0.670352 0.850537 0.316203 O\n0.670343 0.850527 0.816154 O\n0.225776 0.143644 0.311522 O\n0.225701 0.143507 0.811576 O\n",
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"elements": [
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"P",
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.613466878804941,
"density_atomic": 0.08867187810269365,
"volume": 586.4316975420007,
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"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
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"updated_at": "2021-11-28T01:36:18.504000Z",
"spacegroup": 2
},
{
"id": "mp-865319",
"created_at": "2022-09-04T14:43:56.382362Z",
"structure_string": "Tm2 Cu1 Ru1\n1.0\n0.000000 3.372507 3.372507\n3.372507 0.000000 3.372507\n3.372507 3.372507 0.000000\nTm Cu Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Cu",
"Ru"
],
"chemical_system": "Cu-Ru-Tm",
"density": 10.876348707416392,
"density_atomic": 0.05214004676486535,
"volume": 76.71646360500402,
"volume_molar": 11.549933560968782,
"formula_full": "Tm2 Cu1 Ru1",
"formula_reduced": "Tm2CuRu",
"formula_anonymous": "ABC2",
"energy": -23.95374453,
"energy_per_atom": -5.9884361325,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -23.95374453,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:20.609000Z",
"spacegroup": 225
},
{
"id": "mp-553898",
"created_at": "2022-09-04T14:43:54.481410Z",
"structure_string": "Ge12 Pb12 O36\n1.0\n7.356331 0.000000 0.000000\n0.000000 11.688489 0.000000\n0.000000 6.559368 11.915843\nGe Pb O\n12 12 36\ndirect\n0.405978 0.858305 0.113323 Ge\n0.594022 0.141695 0.886677 Ge\n0.405978 0.141695 0.386677 Ge\n0.825378 0.249105 0.037824 Ge\n0.877648 0.458368 0.653287 Ge\n0.174622 0.249105 0.537824 Ge\n0.122352 0.541632 0.346713 Ge\n0.174622 0.750895 0.962176 Ge\n0.594022 0.858305 0.613323 Ge\n0.877648 0.541632 0.846713 Ge\n0.825378 0.750895 0.462176 Ge\n0.122352 0.458368 0.153287 Ge\n0.386175 0.572416 0.844187 Pb\n0.696478 0.196948 0.599875 Pb\n0.303522 0.803052 0.400125 Pb\n0.613825 0.572416 0.344187 Pb\n0.613825 0.427584 0.155813 Pb\n0.951456 0.872651 0.177628 Pb\n0.048544 0.127349 0.822372 Pb\n0.696478 0.803052 0.900125 Pb\n0.386175 0.427584 0.655813 Pb\n0.951456 0.127349 0.322372 Pb\n0.048544 0.872651 0.677628 Pb\n0.303522 0.196948 0.099875 Pb\n0.281717 0.098256 0.297430 O\n0.935925 0.645833 0.287990 O\n0.281717 0.901744 0.202570 O\n0.788726 0.818472 0.554472 O\n0.700421 0.393595 0.607825 O\n0.700421 0.606405 0.892175 O\n0.378631 0.719818 0.913091 O\n0.299579 0.393595 0.107825 O\n0.583507 0.747651 0.167603 O\n0.621369 0.280182 0.086909 O\n0.583507 0.252349 0.332397 O\n0.967148 0.136026 0.145708 O\n0.032852 0.863974 0.854292 O\n0.788726 0.181528 0.945528 O\n0.962854 0.608857 0.540159 O\n0.416493 0.747651 0.667603 O\n0.299579 0.606405 0.392175 O\n0.378631 0.280182 0.586909 O\n0.211274 0.818472 0.054472 O\n0.211274 0.181528 0.445528 O\n0.766235 0.500000 0.750000 O\n0.962854 0.391143 0.959841 O\n0.032852 0.136026 0.645708 O\n0.935925 0.354167 0.212010 O\n0.718283 0.098256 0.797430 O\n0.500000 0.000000 0.500000 O\n0.233765 0.500000 0.250000 O\n0.967148 0.863974 0.354292 O\n0.416493 0.252349 0.832397 O\n0.064075 0.645833 0.787990 O\n0.621369 0.719818 0.413091 O\n0.037146 0.608857 0.040159 O\n0.037146 0.391143 0.459841 O\n0.500000 0.000000 0.000000 O\n0.064075 0.354167 0.712010 O\n0.718283 0.901744 0.702570 O\n",
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],
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"formula_full": "Ge12 Pb12 O36",
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"updated_at": "2021-11-28T01:36:23.923000Z",
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}
]
}