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{
"id": "mp-1227168",
"created_at": "2022-09-04T14:40:53.325292Z",
"structure_string": "Ca1 Zn1 Fe1 As2 O10\n1.0\n5.356534 0.000000 0.000000\n1.805019 5.118104 0.000000\n2.484864 1.914050 6.996537\nCa Zn Fe As O\n1 1 1 2 10\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Fe\n0.411884 0.427168 0.790874 As\n0.588116 0.572832 0.209126 As\n0.869240 0.828779 0.571481 O\n0.130760 0.171221 0.428519 O\n0.311911 0.333306 0.631107 O\n0.688089 0.666694 0.368893 O\n0.731633 0.738664 0.988661 O\n0.268367 0.261336 0.011339 O\n0.313675 0.773522 0.754260 O\n0.765180 0.321435 0.746112 O\n0.686325 0.226478 0.245740 O\n0.234820 0.678565 0.253888 O\n",
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{
"id": "mp-1419857",
"created_at": "2022-09-04T14:41:12.388958Z",
"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.474684 0.000000 0.000000\n-2.115125 5.268301 0.000000\n-0.785944 -2.814598 7.136548\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Cu\n0.813044 0.435570 0.785483 As\n0.186956 0.564430 0.214517 As\n0.000000 0.000000 0.000000 Pb\n0.383919 0.176472 0.435557 O\n0.616081 0.823528 0.564443 O\n0.066504 0.342079 0.662593 O\n0.933496 0.657921 0.337407 O\n0.480192 0.685030 0.273716 O\n0.519808 0.314970 0.726284 O\n0.041861 0.214304 0.271661 O\n0.958139 0.785696 0.728339 O\n0.704799 0.290930 0.016169 O\n0.295201 0.709070 0.983831 O\n",
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"O"
],
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"formula_full": "Fe1 Cu1 As2 Pb1 O10",
"formula_reduced": "FeCuAs2PbO10",
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"spacegroup": 2
},
{
"id": "mp-1193289",
"created_at": "2022-09-04T14:45:08.541930Z",
"structure_string": "As2 H4 S2 N2 F20\n1.0\n5.645642 0.000000 0.000000\n1.744077 6.674037 0.000000\n0.397717 0.059737 10.730788\nAs H S N F\n2 4 2 2 20\ndirect\n0.000000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.580496 0.897446 0.340898 H\n0.419504 0.102554 0.659102 H\n0.515826 0.911252 0.178585 H\n0.484174 0.088748 0.821415 H\n0.635008 0.596943 0.251058 S\n0.364992 0.403057 0.748942 S\n0.565604 0.828314 0.257964 N\n0.434396 0.171686 0.742036 N\n0.125698 0.136249 0.386405 F\n0.874302 0.863751 0.613595 F\n0.704138 0.085894 0.433930 F\n0.295862 0.914106 0.566070 F\n0.065391 0.789764 0.400158 F\n0.934609 0.210236 0.599842 F\n0.783129 0.121807 0.115671 F\n0.216871 0.878193 0.884329 F\n0.934916 0.219946 0.906779 F\n0.065084 0.780054 0.093221 F\n0.763523 0.917940 0.927537 F\n0.236477 0.082060 0.072463 F\n0.671519 0.577218 0.397300 F\n0.328481 0.422782 0.602700 F\n0.897972 0.464679 0.229156 F\n0.102028 0.535321 0.770844 F\n0.459036 0.456641 0.265011 F\n0.540964 0.543359 0.734989 F\n0.597342 0.602177 0.105218 F\n0.402658 0.397823 0.894782 F\n",
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"formula_full": "As2 H4 S2 N2 F20",
"formula_reduced": "AsH2SNF10",
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"energy": -142.39746504,
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"spacegroup": 2
},
{
"id": "mp-1235154",
"created_at": "2022-09-04T14:48:08.191880Z",
"structure_string": "Li1 Ti1 V2 Cr1 O10\n1.0\n6.561202 0.000000 0.000000\n0.000000 6.561202 0.000000\n0.000000 0.000000 5.281002\nLi Ti V Cr O\n1 1 2 1 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.250000 0.500000 Ti\n0.250000 0.250000 0.610090 V\n0.750000 0.750000 0.389910 V\n0.250000 0.750000 0.500000 Cr\n0.045155 0.750000 0.296344 O\n0.250000 0.250000 0.303302 O\n0.250000 0.545155 0.703656 O\n0.250000 0.954845 0.703656 O\n0.454845 0.750000 0.296344 O\n0.519968 0.250000 0.699070 O\n0.750000 0.019968 0.300930 O\n0.750000 0.480032 0.300930 O\n0.750000 0.750000 0.696698 O\n0.980032 0.250000 0.699070 O\n",
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"V",
"Cr",
"O"
],
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"density": 2.6928788965710897,
"density_atomic": 0.06597936171825243,
"volume": 227.34381796619326,
"volume_molar": 9.127309818054885,
"formula_full": "Li1 Ti1 V2 Cr1 O10",
"formula_reduced": "LiTiV2CrO10",
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"updated_at": "2021-11-28T01:38:27.036000Z",
"spacegroup": 115
},
{
"id": "mp-624009",
"created_at": "2022-09-04T14:45:34.902687Z",
"structure_string": "Fe4 Te2 W2 C20 Se2 O20\n1.0\n6.956457 0.000000 0.000000\n0.777395 9.537824 0.000000\n1.892233 1.882079 13.575142\nFe Te W C Se O\n4 2 2 20 2 20\ndirect\n0.280977 0.999729 0.271131 Fe\n0.646700 0.668777 0.634468 Fe\n0.353300 0.331223 0.365532 Fe\n0.719023 0.000271 0.728869 Fe\n0.431211 0.885760 0.680741 Te\n0.568789 0.114240 0.319259 Te\n0.394251 0.272352 0.164709 W\n0.605749 0.727648 0.835291 W\n0.214440 0.246063 0.062885 C\n0.446450 0.864818 0.221252 C\n0.725155 0.524356 0.865223 C\n0.298787 0.258763 0.490533 C\n0.635635 0.388876 0.135746 C\n0.364365 0.611124 0.864254 C\n0.792442 0.503993 0.637205 C\n0.569736 0.416327 0.375476 C\n0.785560 0.753937 0.937115 C\n0.553550 0.135182 0.778748 C\n0.207558 0.496007 0.362795 C\n0.086270 0.951943 0.210199 C\n0.425847 0.843809 0.928915 C\n0.574153 0.156191 0.071085 C\n0.274845 0.475644 0.134777 C\n0.701213 0.741237 0.509467 C\n0.221121 0.909600 0.391066 C\n0.913730 0.048057 0.789801 C\n0.430264 0.583673 0.624524 C\n0.778879 0.090400 0.608934 C\n0.103227 0.220479 0.302096 Se\n0.896773 0.779521 0.697904 Se\n0.707385 0.470753 0.385133 O\n0.324926 0.907441 0.983151 O\n0.675074 0.092559 0.016849 O\n0.112037 0.230623 0.006473 O\n0.117014 0.603034 0.362735 O\n0.548379 0.774609 0.191540 O\n0.228250 0.544731 0.880146 O\n0.961236 0.918700 0.173191 O\n0.292615 0.529247 0.614867 O\n0.734034 0.789590 0.427427 O\n0.211324 0.590994 0.116391 O\n0.887963 0.769377 0.993527 O\n0.038764 0.081300 0.826809 O\n0.771750 0.455269 0.119854 O\n0.815821 0.148506 0.529518 O\n0.184179 0.851494 0.470482 O\n0.451621 0.225391 0.808460 O\n0.265966 0.210410 0.572573 O\n0.788676 0.409006 0.883609 O\n0.882986 0.396966 0.637265 O\n",
"nsites": 50,
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"elements": [
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"Te",
"W",
"C",
"Se",
"O"
],
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"volume": 900.7033754625647,
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"formula_full": "Fe4 Te2 W2 C20 Se2 O20",
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"spacegroup": 2
},
{
"id": "mp-757398",
"created_at": "2022-09-04T14:48:19.502791Z",
"structure_string": "Na2 Mn2 P4 H20 N2 O20\n1.0\n8.212038 5.089984 0.000000\n-8.212038 5.089984 0.000000\n0.000000 1.367886 5.460036\nNa Mn P H N O\n2 2 4 20 2 20\ndirect\n0.220790 0.098679 0.651444 Na\n0.098679 0.220790 0.151444 Na\n0.450410 0.940277 0.880096 Mn\n0.940277 0.450410 0.380096 Mn\n0.719702 0.293460 0.960009 P\n0.860649 0.113130 0.750315 P\n0.293460 0.719702 0.460009 P\n0.113130 0.860649 0.250315 P\n0.923575 0.846956 0.797518 H\n0.846956 0.923575 0.297518 H\n0.894160 0.679512 0.984270 H\n0.901059 0.686318 0.678306 H\n0.679512 0.894160 0.484270 H\n0.744807 0.683208 0.854560 H\n0.686318 0.901059 0.178306 H\n0.683208 0.744807 0.354560 H\n0.483880 0.656840 0.781155 H\n0.656840 0.483880 0.281155 H\n0.610436 0.484454 0.551836 H\n0.484454 0.610436 0.051836 H\n0.409142 0.389518 0.907549 H\n0.574484 0.225166 0.570018 H\n0.389518 0.409142 0.407549 H\n0.122039 0.507472 0.874844 H\n0.391334 0.220054 0.995492 H\n0.225166 0.574484 0.070018 H\n0.507472 0.122039 0.374844 H\n0.220054 0.391334 0.495492 H\n0.866646 0.723692 0.828364 N\n0.723692 0.866646 0.328364 N\n0.692207 0.974260 0.787081 O\n0.974260 0.692207 0.287081 O\n0.218721 0.920041 0.993253 O\n0.523803 0.598725 0.889486 O\n0.402173 0.766896 0.643513 O\n0.846135 0.224694 0.943503 O\n0.737920 0.381340 0.699810 O\n0.920041 0.218721 0.493253 O\n0.973738 0.060010 0.841386 O\n0.598725 0.523803 0.389486 O\n0.766896 0.402173 0.143513 O\n0.224694 0.846135 0.443503 O\n0.381340 0.737920 0.199810 O\n0.060010 0.973738 0.341386 O\n0.341317 0.275972 0.914018 O\n0.150704 0.553457 0.556194 O\n0.484983 0.127396 0.550867 O\n0.275972 0.341317 0.414018 O\n0.553457 0.150704 0.056194 O\n0.127396 0.484983 0.050867 O\n",
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],
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"formula_full": "Na2 Mn2 P4 H20 N2 O20",
"formula_reduced": "NaMnP2H10NO10",
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"spacegroup": 9
},
{
"id": "mp-1212219",
"created_at": "2022-09-04T14:45:29.795043Z",
"structure_string": "Li6 Zn6 B6 P12 O66\n1.0\n4.824444 -8.356182 0.000000\n4.824444 8.356182 0.000000\n0.000000 0.000000 15.401949\nLi Zn B P O\n6 6 6 12 66\ndirect\n0.697857 0.888382 0.542223 Li\n0.190525 0.302143 0.208890 Li\n0.302143 0.111618 0.042223 Li\n0.111618 0.809475 0.875556 Li\n0.809475 0.697857 0.708890 Li\n0.888382 0.190525 0.375556 Li\n0.936628 0.470936 0.458215 Zn\n0.534307 0.063372 0.124882 Zn\n0.063372 0.529064 0.958215 Zn\n0.529064 0.465693 0.791549 Zn\n0.465693 0.936628 0.624882 Zn\n0.470936 0.534307 0.291549 Zn\n0.682393 0.845822 0.960152 B\n0.163429 0.317607 0.626819 B\n0.317607 0.154178 0.460152 B\n0.154178 0.836571 0.293486 B\n0.836571 0.682393 0.126819 B\n0.845822 0.163429 0.793486 B\n0.772063 0.166234 0.964853 P\n0.394172 0.227937 0.631520 P\n0.227937 0.833766 0.464853 P\n0.833766 0.605828 0.298186 P\n0.605828 0.772063 0.131520 P\n0.166234 0.394172 0.798186 P\n0.615276 0.846203 0.786377 P\n0.230928 0.384724 0.453043 P\n0.384724 0.153797 0.286377 P\n0.153797 0.769072 0.119710 P\n0.769072 0.615276 0.953043 P\n0.846203 0.230928 0.619710 P\n0.924748 0.310191 0.998707 O\n0.385443 0.075252 0.665374 O\n0.075252 0.689809 0.498707 O\n0.689809 0.614557 0.332041 O\n0.614557 0.924748 0.165374 O\n0.310191 0.385443 0.832041 O\n0.508176 0.741534 0.611357 O\n0.233359 0.491824 0.278024 O\n0.491824 0.258466 0.111357 O\n0.258466 0.766641 0.944690 O\n0.766641 0.508176 0.778024 O\n0.741534 0.233359 0.444690 O\n0.483694 0.870238 0.745203 O\n0.386545 0.516306 0.411870 O\n0.516306 0.129762 0.245203 O\n0.129762 0.613455 0.078537 O\n0.613455 0.483694 0.911870 O\n0.870238 0.386545 0.578537 O\n0.752895 0.179484 0.864643 O\n0.426590 0.247105 0.531310 O\n0.247105 0.820516 0.364643 O\n0.820516 0.573410 0.197977 O\n0.573410 0.752895 0.031310 O\n0.179484 0.426590 0.697977 O\n0.263423 0.395848 0.017847 O\n0.132425 0.736577 0.684514 O\n0.736577 0.604152 0.517847 O\n0.604152 0.867575 0.351180 O\n0.867575 0.263423 0.184514 O\n0.395848 0.132425 0.851180 O\n0.786798 0.992456 0.770912 O\n0.205658 0.213202 0.437579 O\n0.213202 0.007544 0.270912 O\n0.007544 0.794342 0.104246 O\n0.794342 0.786798 0.937579 O\n0.992456 0.205658 0.604246 O\n0.618042 0.143627 0.007678 O\n0.525584 0.381958 0.674345 O\n0.381958 0.856373 0.507678 O\n0.856373 0.474416 0.341011 O\n0.474416 0.618042 0.174345 O\n0.143627 0.525584 0.841011 O\n0.725896 0.925980 0.396936 O\n0.200084 0.274104 0.063603 O\n0.274104 0.074020 0.896936 O\n0.074020 0.799916 0.730269 O\n0.799916 0.725896 0.563603 O\n0.925980 0.200084 0.230269 O\n0.576639 0.821549 0.884775 O\n0.244910 0.423361 0.551441 O\n0.423361 0.178451 0.384775 O\n0.178451 0.755090 0.218108 O\n0.755090 0.576639 0.051441 O\n0.821549 0.244910 0.718108 O\n0.788642 0.014701 0.982467 O\n0.226060 0.211358 0.649134 O\n0.211358 0.985299 0.482467 O\n0.985299 0.773940 0.315801 O\n0.773940 0.788642 0.149134 O\n0.014701 0.226060 0.815801 O\n0.625079 0.703061 0.747844 O\n0.077982 0.374921 0.414510 O\n0.374921 0.296939 0.247844 O\n0.296939 0.922018 0.081177 O\n0.922018 0.625079 0.914510 O\n0.703061 0.077982 0.581177 O\n",
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"elements": [
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"formula_full": "Li6 Zn6 B6 P12 O66",
"formula_reduced": "LiZnBP2O11",
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"energy": -611.32403004,
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"spacegroup": 169
},
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