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{
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{
"id": "mp-1084834",
"created_at": "2022-09-04T14:48:11.368627Z",
"structure_string": "K6 Tc3\n1.0\n4.868777 -8.432969 0.000000\n4.868777 8.432969 0.000000\n0.000000 0.000000 4.944836\nK Tc\n6 3\ndirect\n0.409227 0.409227 0.000000 K\n0.590773 0.000000 0.000000 K\n0.000000 0.590773 0.000000 K\n0.741402 0.741402 0.500000 K\n0.258598 0.000000 0.500000 K\n0.000000 0.258598 0.500000 K\n0.000000 0.000000 0.000000 Tc\n0.666667 0.333333 0.500000 Tc\n0.333333 0.666667 0.500000 Tc\n",
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"elements": [
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"formula_full": "K6 Tc3",
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{
"id": "mp-1174571",
"created_at": "2022-09-04T14:48:15.151810Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.427774 2.614671 0.000000\n-1.427774 2.614671 0.000000\n0.000000 0.832556 29.560228\nLi Mn Co O\n7 2 3 12\ndirect\n0.658740 0.658740 0.578198 Li\n0.341260 0.341260 0.421802 Li\n0.998096 0.998096 0.247017 Li\n0.667134 0.667134 0.083036 Li\n0.332866 0.332866 0.916964 Li\n0.001904 0.001904 0.752983 Li\n0.000000 0.000000 0.500000 Li\n0.331311 0.331311 0.667406 Mn\n0.668689 0.668689 0.332594 Mn\n0.333248 0.333248 0.165850 Co\n0.000000 0.000000 0.000000 Co\n0.666752 0.666752 0.834150 Co\n0.983832 0.983832 0.631105 O\n0.667314 0.667314 0.456988 O\n0.316507 0.316507 0.294128 O\n0.002249 0.002249 0.127553 O\n0.645770 0.645770 0.963193 O\n0.334181 0.334181 0.795263 O\n0.332686 0.332686 0.543012 O\n0.016168 0.016168 0.368895 O\n0.665819 0.665819 0.204737 O\n0.354230 0.354230 0.036807 O\n0.997751 0.997751 0.872447 O\n0.683493 0.683493 0.705872 O\n",
"nsites": 24,
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"elements": [
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"density": 3.9669424614760906,
"density_atomic": 0.10874190762154803,
"volume": 220.70607850219668,
"volume_molar": 5.538012797199325,
"formula_full": "Li7 Mn2 Co3 O12",
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"updated_at": "2021-11-28T01:38:44.504000Z",
"spacegroup": 12
},
{
"id": "mp-1176891",
"created_at": "2022-09-04T14:48:11.371639Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.224241 0.000000 0.000000\n-2.604025 4.538249 0.000000\n-0.251856 -0.562101 20.753609\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.348834 0.323032 0.666322 Li\n0.321835 0.348030 0.916117 Li\n0.347230 0.320653 0.166391 Li\n0.321071 0.347603 0.416271 Li\n0.662946 0.653876 0.791875 Li\n0.650809 0.661400 0.541221 Li\n0.664195 0.651328 0.291022 Li\n0.652358 0.664263 0.041035 Li\n0.994677 0.326754 0.559105 Mn\n0.998193 0.678455 0.432866 Mn\n0.677249 0.999066 0.183121 Mn\n0.003267 0.329586 0.058065 Fe\n0.006019 0.681484 0.933264 Fe\n0.673955 0.990339 0.684517 Fe\n0.322565 0.995140 0.808575 Fe\n0.328855 0.003544 0.308150 Fe\n0.660464 0.002172 0.937202 B\n0.658631 0.003280 0.436437 B\n0.995421 0.332474 0.811806 B\n0.993547 0.331606 0.311857 B\n0.004497 0.661270 0.687316 B\n0.003047 0.659835 0.187259 B\n0.334210 0.994157 0.562724 B\n0.330989 0.992957 0.061628 B\n0.747735 0.070299 0.791703 O\n0.746912 0.065831 0.292243 O\n0.928413 0.258130 0.951924 O\n0.415335 0.025668 0.917331 O\n0.932389 0.252163 0.451943 O\n0.422952 0.037445 0.415663 O\n0.970925 0.582102 0.826914 O\n0.362844 0.270651 0.569884 O\n0.968739 0.580138 0.326427 O\n0.351344 0.267530 0.067956 O\n0.269709 0.351891 0.818694 O\n0.268169 0.352054 0.318277 O\n0.729602 0.638429 0.694498 O\n0.725056 0.626676 0.194134 O\n0.635631 0.727594 0.943687 O\n0.027093 0.417701 0.667923 O\n0.624907 0.725948 0.443983 O\n0.037044 0.423993 0.166174 O\n0.575309 0.957319 0.578602 O\n0.580127 0.969135 0.076331 O\n0.067781 0.753328 0.541213 O\n0.065537 0.746314 0.041983 O\n0.258312 0.932861 0.701778 O\n0.252073 0.933295 0.202791 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.273662588587597,
"density_atomic": 0.09755197878052017,
"volume": 492.0453751942237,
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"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.36223705,
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"updated_at": "2021-11-28T01:38:34.204000Z",
"spacegroup": 1
},
{
"id": "mp-1247129",
"created_at": "2022-09-04T14:48:11.375287Z",
"structure_string": "Zr6 Si12 N22\n1.0\n9.865410 0.000000 0.000000\n0.000000 9.865410 0.000000\n0.000000 0.000000 4.852729\nZr Si N\n6 12 22\ndirect\n0.313103 0.813103 0.962696 Zr\n0.686897 0.186897 0.962696 Zr\n0.186897 0.313103 0.962696 Zr\n0.813103 0.686897 0.962696 Zr\n0.500000 0.500000 0.980628 Zr\n0.000000 0.000000 0.980628 Zr\n0.415101 0.299442 0.529595 Si\n0.584899 0.700558 0.529595 Si\n0.084899 0.799442 0.529595 Si\n0.915101 0.200558 0.529595 Si\n0.299442 0.584899 0.529595 Si\n0.700558 0.415101 0.529595 Si\n0.799442 0.915101 0.529595 Si\n0.200558 0.084899 0.529595 Si\n0.879954 0.379954 0.040517 Si\n0.120046 0.620046 0.040517 Si\n0.620046 0.879954 0.040517 Si\n0.379954 0.120046 0.040517 Si\n0.318569 0.427893 0.674816 N\n0.681431 0.572107 0.674816 N\n0.181431 0.927893 0.674816 N\n0.818569 0.072107 0.674816 N\n0.427893 0.681431 0.674816 N\n0.572107 0.318569 0.674816 N\n0.927893 0.818569 0.674816 N\n0.072107 0.181431 0.674816 N\n0.416398 0.281760 0.175234 N\n0.583602 0.718240 0.175234 N\n0.083602 0.781760 0.175234 N\n0.916398 0.218240 0.175234 N\n0.281760 0.583602 0.175234 N\n0.718240 0.416398 0.175234 N\n0.781760 0.916398 0.175234 N\n0.218240 0.083602 0.175234 N\n0.838300 0.338300 0.698365 N\n0.161700 0.661700 0.698365 N\n0.661700 0.838300 0.698365 N\n0.338300 0.161700 0.698365 N\n0.500000 0.000000 0.066173 N\n0.000000 0.500000 0.066173 N\n",
"nsites": 40,
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"elements": [
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"Si",
"N"
],
"chemical_system": "N-Si-Zr",
"density": 4.192735881784525,
"density_atomic": 0.08469225072383758,
"volume": 472.2982286824685,
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"formula_full": "Zr6 Si12 N22",
"formula_reduced": "Zr3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -346.9964631099999,
"energy_per_atom": -8.674911577749999,
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"updated_at": "2021-11-28T01:38:26.560000Z",
"spacegroup": 100
},
{
"id": "mp-1228609",
"created_at": "2022-09-04T14:48:14.480819Z",
"structure_string": "Ba10 Co8 Pt2 Cl2 O26\n1.0\n2.902284 -5.036513 0.000000\n2.902284 5.036513 0.000000\n0.000000 0.000000 25.296938\nBa Co Pt Cl O\n10 8 2 2 26\ndirect\n0.666375 0.333625 0.129424 Ba\n0.332832 0.667168 0.868955 Ba\n0.333625 0.666375 0.629424 Ba\n0.667168 0.332832 0.368955 Ba\n0.000307 0.999693 0.248797 Ba\n0.999693 0.000307 0.748797 Ba\n0.667042 0.332958 0.542363 Ba\n0.333809 0.666191 0.463176 Ba\n0.332958 0.667042 0.042363 Ba\n0.666191 0.333809 0.963176 Ba\n0.667627 0.332373 0.678356 Co\n0.333319 0.666681 0.322392 Co\n0.332373 0.667627 0.178356 Co\n0.666681 0.333319 0.822392 Co\n0.001750 0.998250 0.105381 Co\n0.998250 0.001750 0.605381 Co\n0.003364 0.996636 0.503323 Co\n0.996636 0.003364 0.003323 Co\n0.999611 0.000389 0.897104 Pt\n0.000389 0.999611 0.397104 Pt\n0.667058 0.332942 0.249295 Cl\n0.332942 0.667058 0.749295 Cl\n0.160507 0.323351 0.149318 O\n0.676649 0.839493 0.149318 O\n0.166511 0.833489 0.150915 O\n0.834423 0.680082 0.846823 O\n0.319918 0.165577 0.846823 O\n0.840038 0.159962 0.846887 O\n0.839493 0.676649 0.649318 O\n0.323351 0.160507 0.649318 O\n0.833489 0.166511 0.650915 O\n0.165577 0.319918 0.346823 O\n0.680082 0.834423 0.346823 O\n0.159962 0.840038 0.346887 O\n0.849719 0.696568 0.052704 O\n0.303432 0.150281 0.052704 O\n0.847372 0.152628 0.048025 O\n0.157049 0.309743 0.948541 O\n0.690257 0.842951 0.948541 O\n0.149620 0.850380 0.951084 O\n0.150281 0.303432 0.552704 O\n0.696568 0.849719 0.552704 O\n0.152628 0.847372 0.548025 O\n0.842951 0.690257 0.448541 O\n0.309743 0.157049 0.448541 O\n0.850380 0.149620 0.451084 O\n0.665255 0.334745 0.749751 O\n0.334745 0.665255 0.249751 O\n",
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"formula_full": "Ba10 Co8 Pt2 Cl2 O26",
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"spacegroup": 36
},
{
"id": "mp-776140",
"created_at": "2022-09-04T14:48:15.156330Z",
"structure_string": "Li2 Mn1 V5 O12\n1.0\n4.598159 5.145862 0.000000\n-4.598159 5.145862 0.000000\n0.000000 2.004647 5.458382\nLi Mn V O\n2 1 5 12\ndirect\n0.754484 0.245516 0.500000 Li\n0.246979 0.753021 0.000000 Li\n0.085031 0.914969 0.500000 Mn\n0.913498 0.086502 0.000000 V\n0.804584 0.604657 0.017986 V\n0.607776 0.796363 0.514386 V\n0.395343 0.195416 0.982014 V\n0.203637 0.392224 0.485614 V\n0.977388 0.808257 0.907931 O\n0.898809 0.352381 0.075462 O\n0.796205 0.981748 0.387110 O\n0.637861 0.651534 0.807638 O\n0.647619 0.101191 0.924538 O\n0.639285 0.629569 0.315975 O\n0.348466 0.362139 0.192362 O\n0.369196 0.906586 0.576200 O\n0.370431 0.360715 0.684025 O\n0.191743 0.022612 0.092069 O\n0.093414 0.630804 0.423800 O\n0.018252 0.203795 0.612890 O\n",
"nsites": 20,
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"elements": [
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"V",
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],
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"volume": 258.30692042815554,
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"formula_full": "Li2 Mn1 V5 O12",
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"energy": -164.92677105,
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"updated_at": "2021-11-28T01:38:40.938000Z",
"spacegroup": 5
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{
"id": "mp-27027",
"created_at": "2022-09-04T14:48:15.149121Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n8.131735 0.000000 0.000000\n0.000000 7.755380 0.000000\n0.000000 0.935781 10.110686\nLi Fe P O\n6 6 8 32\ndirect\n0.361617 0.637463 0.920667 Li\n0.631619 0.846383 0.336019 Li\n0.131619 0.153617 0.663981 Li\n0.863574 0.341148 0.583873 Li\n0.861617 0.362537 0.079333 Li\n0.363574 0.658852 0.416127 Li\n0.639348 0.852139 0.829560 Fe\n0.139348 0.147861 0.170440 Fe\n0.517993 0.262330 0.131329 Fe\n0.485401 0.277484 0.620809 Fe\n0.985401 0.722516 0.379191 Fe\n0.017993 0.737670 0.868671 Fe\n0.198283 0.548751 0.145965 P\n0.698283 0.451249 0.854035 P\n0.686601 0.451054 0.360043 P\n0.302618 0.049861 0.888994 P\n0.314075 0.055271 0.396133 P\n0.802618 0.950139 0.111006 P\n0.186601 0.548946 0.639957 P\n0.814075 0.944729 0.603867 P\n0.698283 0.363828 0.226854 O\n0.797285 0.873897 0.972976 O\n0.425702 0.900906 0.406760 O\n0.806364 0.853085 0.475528 O\n0.863007 0.805847 0.723146 O\n0.862030 0.808059 0.215956 O\n0.136795 0.681470 0.032163 O\n0.131588 0.691822 0.530182 O\n0.198283 0.636172 0.773146 O\n0.579807 0.611483 0.844502 O\n0.190628 0.632413 0.277180 O\n0.572158 0.603919 0.345855 O\n0.871003 0.510065 0.897259 O\n0.371003 0.489935 0.102741 O\n0.365521 0.498202 0.599159 O\n0.865521 0.501798 0.400841 O\n0.633323 0.017524 0.151231 O\n0.690628 0.367587 0.722820 O\n0.636795 0.318530 0.967837 O\n0.079807 0.388517 0.155498 O\n0.072158 0.396081 0.654145 O\n0.631588 0.308178 0.469818 O\n0.362030 0.191941 0.784044 O\n0.297285 0.126103 0.027024 O\n0.363007 0.194153 0.276854 O\n0.929392 0.101928 0.097227 O\n0.306364 0.146915 0.524472 O\n0.925702 0.099094 0.593240 O\n0.133323 0.982476 0.848769 O\n0.635984 0.991383 0.656349 O\n0.135984 0.008617 0.343651 O\n0.429392 0.898072 0.902773 O\n",
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],
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"volume": 637.6273286720323,
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"formula_full": "Li6 Fe6 P8 O32",
"formula_reduced": "Li3Fe3(PO4)4",
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"energy": -391.64496154,
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},
{
"id": "mp-674942",
"created_at": "2022-09-04T14:48:11.370752Z",
"structure_string": "Na3 N2 O9\n1.0\n4.185732 0.000000 0.000000\n0.559075 4.290331 0.000000\n1.677244 0.652666 12.490047\nNa N O\n3 2 9\ndirect\n0.230242 0.439943 0.137211 Na\n0.970595 0.003462 0.503214 Na\n0.690247 0.654286 0.872108 Na\n0.812738 0.598980 0.346661 N\n0.285490 0.365325 0.672387 N\n0.384847 0.908438 0.196225 O\n0.373858 0.937606 0.296694 O\n0.140161 0.446795 0.594210 O\n0.838134 0.371410 0.288083 O\n0.734052 0.014384 0.728965 O\n0.758689 0.548177 0.446945 O\n0.543119 0.081636 0.649770 O\n0.157477 0.636110 0.973748 O\n0.265550 0.473847 0.759378 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 1.7840168638839728,
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"volume": 224.29845924283768,
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"formula_full": "Na3 N2 O9",
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}