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{
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{
"id": "mp-1212339",
"created_at": "2022-09-04T14:48:10.067768Z",
"structure_string": "Mn4 H48 C16 N72 O16\n1.0\n7.534295 0.000000 0.000000\n0.000000 14.815958 0.000000\n0.000000 0.000000 15.116364\nMn H C N O\n4 48 16 72 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.161064 0.671972 0.749175 H\n0.838936 0.328028 0.250825 H\n0.338936 0.171972 0.250825 H\n0.838936 0.828028 0.249175 H\n0.661064 0.828028 0.749175 H\n0.161064 0.171972 0.750825 H\n0.661064 0.328028 0.750825 H\n0.338936 0.671972 0.249175 H\n0.067783 0.823069 0.666046 H\n0.932217 0.176931 0.333954 H\n0.432217 0.323069 0.333954 H\n0.932217 0.676931 0.166046 H\n0.567783 0.676931 0.666046 H\n0.067783 0.323069 0.833954 H\n0.567783 0.176931 0.833954 H\n0.432217 0.823069 0.166046 H\n0.231063 0.769722 0.864924 H\n0.768937 0.230278 0.135076 H\n0.268937 0.269722 0.135076 H\n0.768937 0.730278 0.364924 H\n0.731063 0.730278 0.864924 H\n0.231063 0.269722 0.635076 H\n0.731063 0.230278 0.635076 H\n0.268937 0.769722 0.364924 H\n0.383627 0.697841 0.845460 H\n0.616373 0.302159 0.154540 H\n0.116373 0.197841 0.154540 H\n0.616373 0.802159 0.345460 H\n0.883627 0.802159 0.845460 H\n0.383627 0.197841 0.654540 H\n0.883627 0.302159 0.654540 H\n0.116373 0.697841 0.345460 H\n0.143250 0.574686 0.987657 H\n0.856750 0.425314 0.012343 H\n0.356750 0.074686 0.012343 H\n0.856750 0.925314 0.487657 H\n0.643250 0.925314 0.987657 H\n0.143250 0.074686 0.512343 H\n0.643250 0.425314 0.512343 H\n0.356750 0.574686 0.487657 H\n0.179695 0.522534 0.897351 H\n0.820305 0.477466 0.102649 H\n0.320305 0.022534 0.102649 H\n0.820305 0.977466 0.397351 H\n0.679695 0.977466 0.897351 H\n0.179695 0.022534 0.602649 H\n0.679695 0.477466 0.602649 H\n0.320305 0.522534 0.397351 H\n0.099710 0.541887 0.705968 C\n0.900290 0.458113 0.294032 C\n0.400290 0.041887 0.294032 C\n0.900290 0.958113 0.205968 C\n0.599710 0.958113 0.705968 C\n0.099710 0.041887 0.794032 C\n0.599710 0.458113 0.794032 C\n0.400290 0.541887 0.205968 C\n0.043811 0.679755 0.625221 C\n0.956189 0.320245 0.374779 C\n0.456189 0.179755 0.374779 C\n0.956189 0.820245 0.125221 C\n0.543811 0.820245 0.625221 C\n0.043811 0.179755 0.874779 C\n0.543811 0.320245 0.874779 C\n0.456189 0.679755 0.125221 C\n0.481404 0.854273 0.548838 N\n0.518596 0.145727 0.451162 N\n0.018596 0.354273 0.451162 N\n0.518596 0.645727 0.048838 N\n0.981404 0.645727 0.548838 N\n0.481404 0.354273 0.951162 N\n0.981404 0.145727 0.951162 N\n0.018596 0.854273 0.048838 N\n0.068485 0.782041 0.998937 N\n0.931515 0.217959 0.001063 N\n0.431515 0.282041 0.001063 N\n0.931515 0.717959 0.498937 N\n0.568485 0.717959 0.998937 N\n0.068485 0.282041 0.501063 N\n0.568485 0.217959 0.501063 N\n0.431515 0.782041 0.498937 N\n0.067748 0.900483 0.818470 N\n0.932252 0.099517 0.181530 N\n0.432252 0.400483 0.181530 N\n0.932252 0.599517 0.318470 N\n0.567748 0.599517 0.818470 N\n0.067748 0.400483 0.681530 N\n0.567748 0.099517 0.681530 N\n0.432252 0.900483 0.318470 N\n0.033028 0.770677 0.620214 N\n0.966972 0.229323 0.379786 N\n0.466972 0.270677 0.379786 N\n0.966972 0.729323 0.120214 N\n0.533028 0.729323 0.620214 N\n0.033028 0.270677 0.879786 N\n0.533028 0.229323 0.879786 N\n0.466972 0.770677 0.120214 N\n0.067859 0.981614 0.858790 N\n0.932141 0.018386 0.141210 N\n0.432141 0.481614 0.141210 N\n0.932141 0.518386 0.358790 N\n0.567859 0.518386 0.858790 N\n0.067859 0.481614 0.641210 N\n0.567859 0.018386 0.641210 N\n0.432141 0.981614 0.358790 N\n0.101102 0.912170 0.734293 N\n0.898898 0.087830 0.265707 N\n0.398898 0.412170 0.265707 N\n0.898898 0.587830 0.234293 N\n0.601102 0.587830 0.734293 N\n0.101102 0.412170 0.765707 N\n0.601102 0.087830 0.765707 N\n0.398898 0.912170 0.234293 N\n0.461981 0.707411 0.540738 N\n0.538019 0.292589 0.459262 N\n0.038019 0.207411 0.459262 N\n0.538019 0.792589 0.040738 N\n0.961981 0.792589 0.540738 N\n0.461981 0.207411 0.959262 N\n0.961981 0.292589 0.959262 N\n0.038019 0.707411 0.040738 N\n0.122156 0.500352 0.784305 N\n0.877844 0.499648 0.215695 N\n0.377844 0.000352 0.215695 N\n0.877844 0.999648 0.284305 N\n0.622156 0.999648 0.784305 N\n0.122156 0.000352 0.715695 N\n0.622156 0.499648 0.715695 N\n0.377844 0.500352 0.284305 N\n0.106143 0.634378 0.696705 N\n0.893857 0.365622 0.303295 N\n0.393857 0.134378 0.303295 N\n0.893857 0.865622 0.196705 N\n0.606143 0.865622 0.696705 N\n0.106143 0.134378 0.803295 N\n0.606143 0.365622 0.803295 N\n0.393857 0.634378 0.196705 N\n0.215761 0.527036 0.961020 O\n0.784239 0.472964 0.038980 O\n0.284239 0.027036 0.038980 O\n0.784239 0.972964 0.461020 O\n0.715761 0.972964 0.961020 O\n0.215761 0.027036 0.538980 O\n0.715761 0.472964 0.538980 O\n0.284239 0.527036 0.461020 O\n0.287174 0.733214 0.818717 O\n0.712826 0.266786 0.181283 O\n0.212826 0.233214 0.181283 O\n0.712826 0.766786 0.318717 O\n0.787174 0.766786 0.818717 O\n0.287174 0.233214 0.681283 O\n0.787174 0.266786 0.681283 O\n0.212826 0.733214 0.318717 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.6973149056958519,
"density_atomic": 0.09244957059847107,
"volume": 1687.4064313131587,
"volume_molar": 6.513973749164816,
"formula_full": "Mn4 H48 C16 N72 O16",
"formula_reduced": "MnH12C4(N9O2)2",
"formula_anonymous": "AB4C4D12E18",
"energy": -1097.54798736,
"energy_per_atom": -7.035564021538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.89198736,
"band_gap": 3.4449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1451564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.096000Z",
"spacegroup": 61
},
{
"id": "mp-1076862",
"created_at": "2022-09-04T14:40:18.420037Z",
"structure_string": "Sr8 Ca24 Mn20 Fe12 O80\n1.0\n0.000726 0.007292 10.957552\n11.143331 0.003800 0.000732\n-5.567095 15.555059 -5.469092\nSr Ca Mn Fe O\n8 24 20 12 80\ndirect\n0.309271 0.560468 0.610258 Sr\n0.808274 0.058836 0.610719 Sr\n0.199742 0.441576 0.892577 Sr\n0.059232 0.298901 0.609357 Sr\n0.058290 0.801681 0.610532 Sr\n0.559364 0.300931 0.610712 Sr\n0.448884 0.199572 0.890447 Sr\n0.946422 0.198281 0.385313 Sr\n0.304694 0.064529 0.108121 Ca\n0.306043 0.059479 0.604091 Ca\n0.306856 0.565961 0.109516 Ca\n0.805267 0.062039 0.105465 Ca\n0.806571 0.563044 0.107659 Ca\n0.807172 0.561356 0.606186 Ca\n0.199132 0.436546 0.390584 Ca\n0.198500 0.935029 0.390912 Ca\n0.200264 0.937877 0.896393 Ca\n0.695099 0.436335 0.391238 Ca\n0.701034 0.438041 0.895615 Ca\n0.698095 0.935260 0.391067 Ca\n0.700665 0.938248 0.893538 Ca\n0.057839 0.295376 0.109299 Ca\n0.056323 0.793337 0.107271 Ca\n0.555874 0.293856 0.108564 Ca\n0.556523 0.794451 0.108436 Ca\n0.558029 0.794610 0.606024 Ca\n0.449818 0.206234 0.390620 Ca\n0.448635 0.705897 0.391927 Ca\n0.451578 0.707874 0.895958 Ca\n0.951448 0.205226 0.895063 Ca\n0.947254 0.704715 0.390009 Ca\n0.948867 0.707555 0.894452 Ca\n0.004951 0.999341 0.498351 Mn\n0.002256 0.499508 0.496252 Mn\n0.256502 0.250933 0.002888 Mn\n0.253380 0.247924 0.495612 Mn\n0.112443 0.093317 0.246953 Mn\n0.113612 0.095080 0.755458 Mn\n0.109693 0.598404 0.249418 Mn\n0.109258 0.602357 0.751399 Mn\n0.606563 0.096277 0.249402 Mn\n0.609915 0.094403 0.749262 Mn\n0.607486 0.597574 0.249288 Mn\n0.616127 0.605414 0.753517 Mn\n0.359214 0.403499 0.248306 Mn\n0.366972 0.404905 0.751858 Mn\n0.358168 0.901008 0.249630 Mn\n0.363566 0.901020 0.750954 Mn\n0.857581 0.406687 0.248139 Mn\n0.860092 0.406443 0.752881 Mn\n0.858663 0.898470 0.246954 Mn\n0.859121 0.898316 0.752439 Mn\n0.007193 0.002564 0.002288 Fe\n0.005957 0.500377 0.001990 Fe\n0.506385 0.000821 0.002548 Fe\n0.502482 0.998399 0.496779 Fe\n0.506932 0.500975 0.002696 Fe\n0.503045 0.497192 0.494901 Fe\n0.256100 0.752465 0.002150 Fe\n0.252988 0.748857 0.497213 Fe\n0.756695 0.250423 0.001637 Fe\n0.753068 0.249511 0.497577 Fe\n0.756122 0.750330 0.000825 Fe\n0.752624 0.747372 0.496390 Fe\n0.127847 0.117767 0.489364 O\n0.125440 0.122637 0.987630 O\n0.119773 0.619091 0.486622 O\n0.123006 0.625383 0.992835 O\n0.621447 0.119221 0.485716 O\n0.628413 0.119783 0.993534 O\n0.623460 0.619852 0.487809 O\n0.624958 0.620392 0.989001 O\n0.137764 0.378680 0.015178 O\n0.132818 0.376981 0.504179 O\n0.136400 0.881588 0.012250 O\n0.131716 0.880344 0.504654 O\n0.637106 0.381218 0.014477 O\n0.637152 0.381896 0.509599 O\n0.634865 0.878454 0.012664 O\n0.629873 0.874026 0.506095 O\n0.370341 0.118325 0.486980 O\n0.372560 0.119138 0.992591 O\n0.373038 0.618218 0.487312 O\n0.378876 0.623628 0.994008 O\n0.874134 0.115912 0.489667 O\n0.874097 0.117796 0.987230 O\n0.871913 0.617242 0.487687 O\n0.873645 0.617610 0.988428 O\n0.385855 0.382812 0.016603 O\n0.380252 0.375254 0.503729 O\n0.385931 0.883204 0.012274 O\n0.382158 0.881603 0.509324 O\n0.885704 0.382019 0.012028 O\n0.880721 0.383429 0.505088 O\n0.887064 0.882935 0.014003 O\n0.881283 0.877238 0.501950 O\n0.085845 0.099404 0.131909 O\n0.077332 0.079514 0.634105 O\n0.079909 0.593452 0.135131 O\n0.069722 0.584231 0.633248 O\n0.579793 0.094087 0.136334 O\n0.577115 0.084942 0.633877 O\n0.579673 0.594781 0.135652 O\n0.576339 0.589022 0.635096 O\n0.448711 0.402002 0.365711 O\n0.446081 0.410808 0.867900 O\n0.441496 0.906059 0.364381 O\n0.450288 0.910900 0.866275 O\n0.942258 0.414072 0.361809 O\n0.944622 0.405215 0.866018 O\n0.944021 0.909998 0.362608 O\n0.944916 0.904055 0.866549 O\n0.326380 0.285150 0.129290 O\n0.325490 0.295316 0.632726 O\n0.329896 0.792637 0.135923 O\n0.322752 0.797652 0.633593 O\n0.832021 0.290909 0.136209 O\n0.824715 0.301016 0.635602 O\n0.828463 0.786258 0.134278 O\n0.823655 0.796010 0.634098 O\n0.192011 0.207795 0.366258 O\n0.196822 0.210147 0.874260 O\n0.192516 0.707372 0.364551 O\n0.196791 0.709953 0.867325 O\n0.689750 0.207012 0.363943 O\n0.690494 0.206577 0.864134 O\n0.693647 0.706426 0.363342 O\n0.699675 0.714694 0.867159 O\n0.427298 0.071666 0.249299 O\n0.429342 0.066287 0.742888 O\n0.429655 0.578478 0.249833 O\n0.442157 0.576967 0.758332 O\n0.925025 0.056452 0.239678 O\n0.931135 0.065897 0.758030 O\n0.923180 0.575952 0.248509 O\n0.927399 0.575673 0.751808 O\n0.172282 0.432920 0.249804 O\n0.189270 0.442079 0.751147 O\n0.180234 0.920339 0.248957 O\n0.191440 0.928763 0.759566 O\n0.677458 0.426625 0.248942 O\n0.685546 0.436788 0.758983 O\n0.676194 0.927503 0.250033 O\n0.675369 0.923185 0.750507 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.1178499941549465,
"density_atomic": 0.07578926195762342,
"volume": 1900.0053078827411,
"volume_molar": 7.945902367234031,
"formula_full": "Sr8 Ca24 Mn20 Fe12 O80",
"formula_reduced": "Sr2Ca6Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1096.53814765,
"energy_per_atom": -7.614848247569444,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -981.14614765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 136.8268028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.665000Z",
"spacegroup": 1
},
{
"id": "mp-699658",
"created_at": "2022-09-04T14:44:28.147636Z",
"structure_string": "Na32 V8 S24 O104\n1.0\n16.184127 0.000000 0.000000\n0.000000 8.747410 0.000000\n0.000000 0.000177 15.679760\nNa V S O\n32 8 24 104\ndirect\n0.087155 0.352822 0.245186 Na\n0.280545 0.316185 0.467907 Na\n0.217283 0.677613 0.811439 Na\n0.716372 0.813899 0.819845 Na\n0.921173 0.211748 0.728143 Na\n0.578827 0.211748 0.228143 Na\n0.951860 0.306242 0.990210 Na\n0.717283 0.322387 0.688561 Na\n0.570108 0.835071 0.008771 Na\n0.078827 0.788252 0.271857 Na\n0.216372 0.186101 0.680155 Na\n0.587155 0.647178 0.254814 Na\n0.783628 0.813899 0.319845 Na\n0.912845 0.647178 0.754814 Na\n0.721046 0.146938 0.969658 Na\n0.421173 0.788252 0.771857 Na\n0.070108 0.164929 0.491229 Na\n0.283628 0.186101 0.180155 Na\n0.451860 0.693758 0.509790 Na\n0.719455 0.683815 0.532093 Na\n0.548140 0.306242 0.490210 Na\n0.780545 0.683815 0.032093 Na\n0.429892 0.164929 0.991229 Na\n0.929892 0.835071 0.508771 Na\n0.412845 0.352822 0.745186 Na\n0.278954 0.853062 0.030342 Na\n0.048140 0.693758 0.009790 Na\n0.778954 0.146938 0.469658 Na\n0.282717 0.677613 0.311439 Na\n0.221046 0.853062 0.530342 Na\n0.219455 0.316185 0.967907 Na\n0.782717 0.322387 0.188561 Na\n0.078854 0.027025 0.868940 V\n0.574480 0.473064 0.860846 V\n0.921146 0.972975 0.131060 V\n0.578854 0.972975 0.631060 V\n0.421146 0.027025 0.368940 V\n0.425520 0.526936 0.139154 V\n0.925520 0.473064 0.360846 V\n0.074480 0.526936 0.639154 V\n0.547117 0.062035 0.840061 S\n0.601451 0.908153 0.425399 S\n0.221098 0.054577 0.340914 S\n0.721098 0.945423 0.159086 S\n0.279027 0.561384 0.634594 S\n0.779027 0.438616 0.865406 S\n0.952883 0.062035 0.340061 S\n0.424432 0.427225 0.339101 S\n0.220973 0.561384 0.134594 S\n0.398549 0.091847 0.574601 S\n0.898549 0.908153 0.925399 S\n0.612580 0.460345 0.061403 S\n0.778902 0.945423 0.659086 S\n0.047117 0.937965 0.659939 S\n0.452883 0.937965 0.159939 S\n0.575568 0.572775 0.660899 S\n0.101451 0.091847 0.074601 S\n0.075568 0.427225 0.839101 S\n0.924432 0.572775 0.160899 S\n0.720973 0.438616 0.365406 S\n0.112580 0.539655 0.438597 S\n0.278902 0.054577 0.840914 S\n0.887420 0.460345 0.561403 S\n0.387420 0.539655 0.938597 S\n0.724576 0.601379 0.388935 O\n0.327603 0.583237 0.714142 O\n0.102311 0.138252 0.979881 O\n0.326101 0.170010 0.794124 O\n0.957367 0.729377 0.179889 O\n0.527064 0.229160 0.844317 O\n0.827603 0.416763 0.785858 O\n0.603597 0.651462 0.870218 O\n0.567390 0.399086 0.983810 O\n0.957207 0.042283 0.914362 O\n0.397689 0.138252 0.479881 O\n0.457367 0.270623 0.320111 O\n0.969689 0.008722 0.250024 O\n0.294043 0.899773 0.807591 O\n0.570144 0.775653 0.379692 O\n0.449508 0.533795 0.865762 O\n0.687540 0.345074 0.435860 O\n0.826101 0.829990 0.705876 O\n0.866411 0.032395 0.364998 O\n0.677252 0.350768 0.084135 O\n0.133589 0.967605 0.635002 O\n0.812110 0.904858 0.177583 O\n0.315112 0.042661 0.597450 O\n0.489589 0.976526 0.896306 O\n0.187540 0.654926 0.064140 O\n0.705957 0.100227 0.192409 O\n0.207008 0.063356 0.434509 O\n0.469689 0.991278 0.249976 O\n0.070144 0.224347 0.120308 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O\n0.897689 0.861748 0.020119 O\n0.432610 0.600914 0.016190 O\n0.643422 0.614732 0.046120 O\n0.949508 0.466205 0.634238 O\n0.809214 0.380186 0.345588 O\n0.989589 0.023474 0.603694 O\n0.333536 0.429092 0.343738 O\n0.322748 0.649232 0.915865 O\n0.462834 0.484770 0.417716 O\n0.856578 0.614732 0.546120 O\n0.684888 0.957339 0.402550 O\n0.143422 0.385268 0.453880 O\n0.027064 0.770840 0.655683 O\n0.366411 0.967605 0.135002 O\n0.542793 0.042283 0.414362 O\n0.673899 0.829990 0.205876 O\n0.457207 0.957717 0.585638 O\n0.205957 0.899773 0.307591 O\n0.050492 0.533795 0.365762 O\n0.633589 0.032395 0.864998 O\n0.794043 0.100227 0.692409 O\n0.309214 0.619814 0.154412 O\n0.190786 0.619814 0.654412 O\n0.950521 0.466864 0.233270 O\n0.929856 0.775653 0.879692 O\n0.042633 0.270623 0.820111 O\n0.537166 0.515230 0.582284 O\n0.666464 0.570908 0.656262 O\n0.962834 0.515230 0.082284 O\n0.707008 0.936644 0.065491 O\n0.672397 0.416763 0.285858 O\n0.602311 0.861748 0.520119 O\n0.173899 0.170010 0.294124 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"elements": [
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"chemical_system": "Na-O-S-V",
"density": 2.675615540974507,
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"formula_full": "Na32 V8 S24 O104",
"formula_reduced": "Na4VS3O13",
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"updated_at": "2021-11-28T01:36:40.277000Z",
"spacegroup": 14
},
{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
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"nelements": 3,
"elements": [
"Zr",
"N",
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],
"chemical_system": "Cl-N-Zr",
"density": 2.877169909895806,
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"formula_full": "Zr48 N8 Cl120",
"formula_reduced": "Zr6NCl15",
"formula_anonymous": "AB6C15",
"energy": -1095.12183404,
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"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
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"elements": [
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],
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"density": 3.079172806532128,
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"volume_molar": 6.92208583663063,
"formula_full": "Sr2 Ca8 Al20 Si20 O100",
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"updated_at": "2021-11-28T01:37:32.232000Z",
"spacegroup": 1
},
{
"id": "mp-686636",
"created_at": "2022-09-04T14:43:04.819169Z",
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],
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"formula_full": "Dy2 Zr18 Si18 P2 O80",
"formula_reduced": "DyZr9Si9PO40",
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"energy": -1092.4356799,
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"updated_at": "2021-11-28T01:35:58.805000Z",
"spacegroup": 21
}
]
}