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{
"id": "mp-572430",
"created_at": "2022-09-04T14:48:13.348455Z",
"structure_string": "Ba8 Cr16 O56\n1.0\n8.461163 8.287262 0.000000\n-8.461163 8.287262 0.000000\n0.000000 0.602791 9.608102\nBa Cr O\n8 16 56\ndirect\n0.460332 0.539668 0.250000 Ba\n0.539668 0.460332 0.750000 Ba\n0.042559 0.957441 0.250000 Ba\n0.957441 0.042559 0.750000 Ba\n0.550589 0.039714 0.717951 Ba\n0.960286 0.449411 0.782049 Ba\n0.449411 0.960286 0.282049 Ba\n0.039714 0.550589 0.217951 Ba\n0.250650 0.406367 0.502273 Cr\n0.593633 0.749350 0.997727 Cr\n0.749350 0.593633 0.497727 Cr\n0.406367 0.250650 0.002273 Cr\n0.134283 0.252305 0.006028 Cr\n0.747695 0.865717 0.493972 Cr\n0.865717 0.747695 0.993972 Cr\n0.252305 0.134283 0.506028 Cr\n0.906755 0.256170 0.459497 Cr\n0.743830 0.093245 0.040503 Cr\n0.093245 0.743830 0.540503 Cr\n0.256170 0.906755 0.959497 Cr\n0.754049 0.372724 0.061471 Cr\n0.627276 0.245951 0.438529 Cr\n0.245951 0.627276 0.938529 Cr\n0.372724 0.754049 0.561471 Cr\n0.617800 0.574827 0.454109 O\n0.425173 0.382200 0.045891 O\n0.382200 0.425173 0.545891 O\n0.574827 0.617801 0.954109 O\n0.228252 0.500498 0.375957 O\n0.499502 0.771748 0.124043 O\n0.771748 0.499502 0.624043 O\n0.500498 0.228252 0.875957 O\n0.836598 0.583721 0.364068 O\n0.416279 0.163402 0.135932 O\n0.163402 0.416279 0.635932 O\n0.583721 0.836598 0.864068 O\n0.236342 0.272049 0.428815 O\n0.727951 0.763658 0.071185 O\n0.763658 0.727951 0.571185 O\n0.272049 0.236342 0.928815 O\n0.961121 0.763613 0.112399 O\n0.236387 0.038879 0.387601 O\n0.038879 0.236387 0.887601 O\n0.763613 0.961121 0.612399 O\n0.127747 0.380270 0.061440 O\n0.619730 0.872253 0.438560 O\n0.872253 0.619730 0.938560 O\n0.380270 0.127747 0.561440 O\n0.114097 0.160291 0.135163 O\n0.839709 0.885903 0.364837 O\n0.885903 0.839709 0.864837 O\n0.160291 0.114097 0.635163 O\n0.102886 0.743069 0.368818 O\n0.256931 0.897114 0.131182 O\n0.897114 0.256931 0.631182 O\n0.743069 0.102886 0.868818 O\n0.953566 0.131704 0.419177 O\n0.868296 0.046434 0.080823 O\n0.046434 0.868296 0.580823 O\n0.131704 0.953566 0.919177 O\n0.990695 0.358776 0.397890 O\n0.641224 0.009305 0.102110 O\n0.009305 0.641224 0.602110 O\n0.358776 0.990695 0.897890 O\n0.772119 0.279493 0.390743 O\n0.720507 0.227881 0.109257 O\n0.227881 0.720507 0.609257 O\n0.279493 0.772119 0.890743 O\n0.888202 0.402337 0.082370 O\n0.597663 0.111798 0.417630 O\n0.111798 0.597663 0.917630 O\n0.402337 0.888202 0.582370 O\n0.266758 0.608688 0.105853 O\n0.391312 0.733242 0.394147 O\n0.733242 0.391312 0.894147 O\n0.608688 0.266758 0.605853 O\n0.673103 0.454586 0.150416 O\n0.545414 0.326897 0.349584 O\n0.326897 0.545414 0.849584 O\n0.454586 0.673103 0.650416 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.4833124250356287,
"density_atomic": 0.059371942153236365,
"volume": 1347.4378148776661,
"volume_molar": 10.14307523317516,
"formula_full": "Ba8 Cr16 O56",
"formula_reduced": "BaCr2O7",
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"energy": -615.3219648300001,
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"updated_at": "2021-11-28T01:38:41.963000Z",
"spacegroup": 15
},
{
"id": "mp-28069",
"created_at": "2022-09-04T14:48:16.463495Z",
"structure_string": "Ca3 As1 Cl3\n1.0\n5.784928 0.000000 0.000000\n0.000000 5.784928 0.000000\n0.000000 0.000000 5.784928\nCa As Cl\n3 1 3\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.586208708953628,
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"formula_full": "Ca3 As1 Cl3",
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"formula_anonymous": "AB3C3",
"energy": -32.06644843,
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"updated_at": "2021-11-28T01:38:53.647000Z",
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},
{
"id": "mp-542296",
"created_at": "2022-09-04T14:48:11.571817Z",
"structure_string": "Cs8 Mn4 Pd2 F24\n1.0\n8.737572 0.000000 0.000000\n0.000000 8.737572 0.000000\n-4.368786 -4.368786 9.878583\nCs Mn Pd F\n8 4 2 24\ndirect\n0.125000 0.633259 0.750000 Cs\n0.125000 0.116741 0.750000 Cs\n0.883259 0.875000 0.250000 Cs\n0.883259 0.375000 0.250000 Cs\n0.625000 0.633259 0.750000 Cs\n0.625000 0.116741 0.750000 Cs\n0.366741 0.875000 0.250000 Cs\n0.366741 0.375000 0.250000 Cs\n0.252676 0.252676 0.505352 Mn\n0.502676 0.002676 0.005352 Mn\n0.997324 0.497324 0.994648 Mn\n0.747324 0.747324 0.494648 Mn\n0.750000 0.250000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.982926 0.250725 0.501450 F\n0.500725 0.732926 0.001450 F\n0.500725 0.268524 0.001450 F\n0.518524 0.250725 0.501450 F\n0.267074 0.499275 0.998550 F\n0.749275 0.017074 0.498550 F\n0.749275 0.481476 0.498550 F\n0.731476 0.499275 0.998550 F\n0.959978 0.747205 0.494411 F\n0.997205 0.709978 0.994411 F\n0.997205 0.284433 0.994411 F\n0.534433 0.747205 0.494411 F\n0.290022 0.002795 0.005589 F\n0.252795 0.040022 0.505589 F\n0.252795 0.465567 0.505589 F\n0.715567 0.002795 0.005589 F\n0.347654 0.347654 0.695309 F\n0.597654 0.097654 0.195309 F\n0.902346 0.402346 0.804691 F\n0.652346 0.652346 0.304691 F\n0.157285 0.157285 0.314569 F\n0.407285 0.907285 0.814569 F\n0.092715 0.592715 0.185431 F\n0.842715 0.842715 0.685431 F\n",
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"elements": [
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"chemical_system": "Cs-F-Mn-Pd",
"density": 4.297418613103308,
"density_atomic": 0.05038571299391618,
"volume": 754.182043719185,
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"formula_full": "Cs8 Mn4 Pd2 F24",
"formula_reduced": "Cs4Mn2PdF12",
"formula_anonymous": "AB2C4D12",
"energy": -204.57202212,
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"updated_at": "2021-11-28T01:38:42.599000Z",
"spacegroup": 141
},
{
"id": "mp-1177323",
"created_at": "2022-09-04T14:48:06.187675Z",
"structure_string": "Li4 Nb1 V3 Cr2 P6 O24\n1.0\n8.610752 0.000000 0.000000\n3.965444 7.700765 0.000000\n4.132529 2.554134 7.447708\nLi Nb V Cr P O\n4 1 3 2 6 24\ndirect\n0.746732 0.147518 0.351121 Li\n0.295450 0.849200 0.652782 Li\n0.644407 0.294518 0.845194 Li\n0.856888 0.646631 0.300453 Li\n0.849415 0.845107 0.850419 Nb\n0.354976 0.353392 0.352852 V\n0.143824 0.149834 0.146238 V\n0.649086 0.649422 0.650568 V\n0.014486 0.999398 0.995676 Cr\n0.491476 0.504061 0.500956 Cr\n0.059481 0.743119 0.446691 P\n0.441231 0.056407 0.748025 P\n0.751016 0.432383 0.046791 P\n0.246673 0.555554 0.956944 P\n0.557593 0.950703 0.251767 P\n0.932669 0.247084 0.540352 P\n0.469826 0.906025 0.684615 O\n0.687405 0.462401 0.898460 O\n0.910355 0.671605 0.476780 O\n0.065680 0.905701 0.270872 O\n0.005834 0.805430 0.610602 O\n0.249940 0.592676 0.440911 O\n0.253614 0.081714 0.897450 O\n0.459751 0.237047 0.587307 O\n0.170705 0.412670 0.990739 O\n0.606179 0.421818 0.235225 O\n0.098921 0.762685 0.912912 O\n0.402099 0.009382 0.184529 O\n0.601767 0.997530 0.821755 O\n0.901913 0.239591 0.072271 O\n0.404430 0.573671 0.770087 O\n0.819501 0.594809 0.996147 O\n0.561448 0.759536 0.410931 O\n0.757189 0.903079 0.103011 O\n0.744218 0.411458 0.566085 O\n0.939939 0.184797 0.402178 O\n0.900137 0.100938 0.738809 O\n0.101679 0.291821 0.496932 O\n0.295001 0.532177 0.110975 O\n0.557065 0.094104 0.306588 O\n",
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],
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"density_atomic": 0.08099578121445605,
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"volume_molar": 7.435128928573349,
"formula_full": "Li4 Nb1 V3 Cr2 P6 O24",
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{
"id": "mp-626855",
"created_at": "2022-09-04T14:48:02.979831Z",
"structure_string": "Fe4 H14 O13\n1.0\n6.694912 0.000000 0.000000\n-2.210835 6.351123 0.000000\n-2.255574 -3.136048 5.514341\nFe H O\n4 14 13\ndirect\n0.500032 0.008577 0.002555 Fe\n0.994059 0.998716 0.496289 Fe\n0.495454 0.493698 0.494204 Fe\n0.992364 0.499600 0.000763 Fe\n0.189352 0.736503 0.553159 H\n0.800033 0.258515 0.447777 H\n0.946361 0.633059 0.687080 H\n0.045792 0.364336 0.318302 H\n0.339997 0.578152 0.913677 H\n0.648267 0.576559 0.224501 H\n0.546966 0.312193 0.858245 H\n0.240617 0.192317 0.042836 H\n0.119652 0.944178 0.176421 H\n0.753858 0.811629 0.943090 H\n0.882868 0.062947 0.821092 H\n0.542586 0.932802 0.599298 H\n0.460432 0.870549 0.328864 H\n0.390552 0.150269 0.544704 H\n0.190275 0.867455 0.680100 O\n0.815715 0.143844 0.320817 O\n0.817345 0.497619 0.678968 O\n0.174247 0.497513 0.322286 O\n0.310522 0.697826 0.013229 O\n0.329768 0.270328 0.601353 O\n0.687996 0.694859 0.385198 O\n0.677541 0.311395 0.985324 O\n0.360232 0.183088 0.172997 O\n0.987064 0.816560 0.172246 O\n0.622377 0.810705 0.813520 O\n0.012108 0.189340 0.820799 O\n0.503562 0.995745 0.488050 O\n",
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"formula_full": "Fe4 H14 O13",
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{
"id": "mp-1180803",
"created_at": "2022-09-04T14:48:05.780553Z",
"structure_string": "Li18 C18 O36\n1.0\n7.795628 -13.502424 0.000000\n7.795628 13.502424 0.000000\n0.000000 0.000000 5.574097\nLi C O\n18 18 36\ndirect\n0.196666 0.535573 0.270990 Li\n0.338908 0.803334 0.270990 Li\n0.464427 0.661092 0.270990 Li\n0.803334 0.464427 0.770990 Li\n0.661092 0.196666 0.770990 Li\n0.535573 0.338908 0.770990 Li\n0.021785 0.296591 0.553397 Li\n0.274805 0.978215 0.553397 Li\n0.703409 0.725195 0.553397 Li\n0.978215 0.703409 0.053397 Li\n0.725195 0.021785 0.053397 Li\n0.296591 0.274805 0.053397 Li\n0.859822 0.665185 0.522439 Li\n0.805363 0.140178 0.522439 Li\n0.334815 0.194637 0.522439 Li\n0.140178 0.334815 0.022439 Li\n0.194637 0.859822 0.022439 Li\n0.665185 0.805363 0.022439 Li\n0.146185 0.493289 0.750742 C\n0.347104 0.853815 0.750742 C\n0.506711 0.652896 0.750742 C\n0.853815 0.506711 0.250742 C\n0.652896 0.146185 0.250742 C\n0.493289 0.347104 0.250742 C\n0.867790 0.338355 0.713641 C\n0.470565 0.132210 0.713641 C\n0.661645 0.529435 0.713641 C\n0.132210 0.661645 0.213641 C\n0.529435 0.867790 0.213641 C\n0.338355 0.470565 0.213641 C\n0.977148 0.201730 0.040971 C\n0.224582 0.022852 0.040971 C\n0.798270 0.775418 0.040971 C\n0.022852 0.798270 0.540971 C\n0.775418 0.977148 0.540971 C\n0.201730 0.224582 0.540971 C\n0.123971 0.448413 0.553807 O\n0.324442 0.876029 0.553807 O\n0.551587 0.675558 0.553807 O\n0.876029 0.551587 0.053807 O\n0.675558 0.123971 0.053807 O\n0.448413 0.324442 0.053807 O\n0.859193 0.537455 0.461064 O\n0.678262 0.140807 0.461064 O\n0.462545 0.321738 0.461064 O\n0.140807 0.462545 0.961064 O\n0.321738 0.859193 0.961064 O\n0.537455 0.678262 0.961064 O\n0.787536 0.330534 0.779361 O\n0.542999 0.212464 0.779361 O\n0.669466 0.457001 0.779361 O\n0.212464 0.669466 0.279361 O\n0.457001 0.787536 0.279361 O\n0.330534 0.542999 0.279361 O\n0.888625 0.277301 0.624576 O\n0.388676 0.111375 0.624576 O\n0.722699 0.611324 0.624576 O\n0.111375 0.722699 0.124576 O\n0.611324 0.888625 0.124576 O\n0.277301 0.388676 0.124576 O\n0.798760 0.022158 0.344363 O\n0.223397 0.201240 0.344363 O\n0.977842 0.776603 0.344363 O\n0.201240 0.977842 0.844363 O\n0.776603 0.798760 0.844363 O\n0.022158 0.223397 0.844363 O\n0.009085 0.239130 0.243517 O\n0.230045 0.990915 0.243517 O\n0.760870 0.769955 0.243517 O\n0.990915 0.760870 0.743517 O\n0.769955 0.009085 0.743517 O\n0.239130 0.230045 0.743517 O\n",
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"formula_full": "Li18 C18 O36",
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{
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}