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{
"id": "mp-1042820",
"created_at": "2022-09-04T14:41:18.538848Z",
"structure_string": "Zn4 Fe4 As8 O28\n1.0\n8.798660 0.000000 0.000000\n0.000000 7.380190 0.000000\n0.000000 3.981064 8.884277\nZn Fe As O\n4 4 8 28\ndirect\n0.081001 0.719477 0.888318 Zn\n0.581001 0.280523 0.611682 Zn\n0.918999 0.280523 0.111682 Zn\n0.418999 0.719477 0.388318 Zn\n0.945346 0.185072 0.683292 Fe\n0.445346 0.814928 0.816708 Fe\n0.054654 0.814928 0.316708 Fe\n0.554654 0.185072 0.183292 Fe\n0.773344 0.568642 0.753468 As\n0.273344 0.431358 0.746532 As\n0.226656 0.431358 0.246532 As\n0.726656 0.568642 0.253468 As\n0.723673 0.985911 0.959156 As\n0.223673 0.014089 0.540844 As\n0.276327 0.014089 0.040844 As\n0.776327 0.985911 0.459156 As\n0.729221 0.142627 0.050536 O\n0.229221 0.857373 0.449464 O\n0.270779 0.857373 0.949464 O\n0.770779 0.142627 0.550536 O\n0.601739 0.640992 0.785098 O\n0.101739 0.359008 0.714902 O\n0.398261 0.359008 0.214902 O\n0.898261 0.640992 0.285098 O\n0.905497 0.533883 0.892379 O\n0.405497 0.466117 0.607621 O\n0.094503 0.466117 0.107621 O\n0.594503 0.533883 0.392379 O\n0.852426 0.752386 0.585242 O\n0.352426 0.247614 0.914758 O\n0.147574 0.247614 0.414758 O\n0.647574 0.752386 0.085242 O\n0.918504 0.038749 0.327233 O\n0.418504 0.961251 0.172767 O\n0.081496 0.961251 0.672767 O\n0.581496 0.038749 0.827233 O\n0.735761 0.366194 0.210409 O\n0.235761 0.633806 0.289591 O\n0.264239 0.633806 0.789591 O\n0.764239 0.366194 0.710409 O\n0.604047 0.953592 0.393334 O\n0.104047 0.046408 0.106666 O\n0.395953 0.046408 0.606666 O\n0.895953 0.953592 0.893334 O\n",
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"spacegroup": 14
},
{
"id": "mp-1042817",
"created_at": "2022-09-04T14:45:23.569693Z",
"structure_string": "Mg4 Ni4 As8 O28\n1.0\n8.598640 0.000000 0.000000\n0.000000 7.258540 0.000000\n0.000000 3.840484 8.885497\nMg Ni As O\n4 4 8 28\ndirect\n0.074122 0.730884 0.894229 Mg\n0.574122 0.269116 0.605771 Mg\n0.925878 0.269116 0.105771 Mg\n0.425878 0.730884 0.394229 Mg\n0.939334 0.183106 0.685404 Ni\n0.439334 0.816894 0.814596 Ni\n0.060666 0.816894 0.314596 Ni\n0.560666 0.183106 0.185404 Ni\n0.772297 0.562754 0.752075 As\n0.272297 0.437246 0.747925 As\n0.227703 0.437246 0.247925 As\n0.727703 0.562754 0.252075 As\n0.719937 0.975821 0.959866 As\n0.219937 0.024179 0.540134 As\n0.280063 0.024179 0.040134 As\n0.780063 0.975821 0.459866 As\n0.731278 0.133061 0.052601 O\n0.231278 0.866939 0.447399 O\n0.268722 0.866939 0.947399 O\n0.768722 0.133061 0.552601 O\n0.595360 0.644832 0.772333 O\n0.095360 0.355168 0.727667 O\n0.404640 0.355168 0.227667 O\n0.904640 0.644832 0.272333 O\n0.901536 0.531580 0.893482 O\n0.401536 0.468420 0.606518 O\n0.098464 0.468420 0.106518 O\n0.598464 0.531580 0.393482 O\n0.857077 0.739988 0.581826 O\n0.357077 0.260012 0.918174 O\n0.142923 0.260012 0.418174 O\n0.642923 0.739988 0.081826 O\n0.923059 0.031321 0.327129 O\n0.423059 0.968679 0.172871 O\n0.076941 0.968679 0.672871 O\n0.576941 0.031321 0.827129 O\n0.738099 0.356354 0.207982 O\n0.238099 0.643646 0.292018 O\n0.261901 0.643646 0.792018 O\n0.761901 0.356354 0.707982 O\n0.602594 0.948898 0.391205 O\n0.102594 0.051102 0.108795 O\n0.397406 0.051102 0.608795 O\n0.897406 0.948898 0.891205 O\n",
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"density": 4.13012014089122,
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"volume": 554.5756101915317,
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"formula_full": "Mg4 Ni4 As8 O28",
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},
{
"id": "mp-1042815",
"created_at": "2022-09-04T14:40:41.814749Z",
"structure_string": "Mg3 Fe4 W6 O24\n1.0\n7.136462 0.000000 0.000000\n-1.682173 8.295461 0.000000\n-2.584565 -3.046091 9.526110\nMg Fe W O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.270613 0.272497 0.784540 Mg\n0.729387 0.727503 0.215460 Mg\n0.382321 0.959509 0.606378 Fe\n0.617679 0.040491 0.393622 Fe\n0.046942 0.200320 0.013864 Fe\n0.953058 0.799680 0.986136 Fe\n0.777181 0.343821 0.730366 W\n0.222819 0.656179 0.269634 W\n0.900116 0.903083 0.665515 W\n0.405961 0.718948 0.877908 W\n0.099884 0.096917 0.334485 W\n0.594039 0.281052 0.122092 W\n0.895656 0.690781 0.566335 O\n0.104344 0.309219 0.433665 O\n0.285221 0.503207 0.760741 O\n0.714779 0.496793 0.239259 O\n0.790414 0.327208 0.553381 O\n0.209586 0.672792 0.446619 O\n0.671488 0.976466 0.585659 O\n0.328512 0.023534 0.414341 O\n0.640602 0.731218 0.012491 O\n0.359398 0.268782 0.987509 O\n0.473631 0.759154 0.267964 O\n0.526369 0.240846 0.732036 O\n0.146107 0.037502 0.658539 O\n0.067293 0.045660 0.140279 O\n0.932707 0.954340 0.859721 O\n0.553281 0.145724 0.228246 O\n0.446719 0.854276 0.771754 O\n0.173989 0.437041 0.178669 O\n0.826011 0.562959 0.821331 O\n0.988467 0.277468 0.825459 O\n0.011533 0.722532 0.174541 O\n0.233415 0.777938 0.966538 O\n0.766585 0.222062 0.033462 O\n0.853893 0.962498 0.341461 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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],
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"density": 5.250968925645053,
"density_atomic": 0.06560888369030733,
"volume": 563.9480192141443,
"volume_molar": 9.178849602785844,
"formula_full": "Mg3 Fe4 W6 O24",
"formula_reduced": "Mg3Fe4(WO4)6",
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"energy": -313.45281071,
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},
{
"id": "mp-1042813",
"created_at": "2022-09-04T14:40:17.360602Z",
"structure_string": "Mg8 Fe8 Bi8 O40\n1.0\n5.206883 0.000000 0.000000\n0.000000 9.846676 0.000000\n0.000000 0.000000 15.212079\nMg Fe Bi O\n8 8 8 40\ndirect\n0.545073 0.376151 0.565008 Mg\n0.045073 0.123849 0.565008 Mg\n0.045073 0.623849 0.934992 Mg\n0.954927 0.376151 0.065008 Mg\n0.454927 0.123849 0.065008 Mg\n0.954927 0.876151 0.434992 Mg\n0.454927 0.623849 0.434992 Mg\n0.545073 0.876151 0.934992 Mg\n0.027190 0.376436 0.436880 Fe\n0.472810 0.876436 0.563120 Fe\n0.972810 0.623564 0.563120 Fe\n0.527190 0.123564 0.436880 Fe\n0.972810 0.123564 0.936880 Fe\n0.027190 0.876436 0.063120 Fe\n0.472810 0.376436 0.936880 Fe\n0.527190 0.623564 0.063120 Fe\n0.008645 0.861312 0.751647 Bi\n0.991355 0.138688 0.248353 Bi\n0.491355 0.361312 0.248353 Bi\n0.991355 0.638688 0.251647 Bi\n0.508645 0.138688 0.748353 Bi\n0.508645 0.638688 0.751647 Bi\n0.491355 0.861312 0.251647 Bi\n0.008645 0.361312 0.748353 Bi\n0.834657 0.313560 0.325401 O\n0.236099 0.998025 0.976152 O\n0.263901 0.498025 0.023848 O\n0.329251 0.799791 0.831304 O\n0.170749 0.299791 0.168696 O\n0.834657 0.813560 0.174599 O\n0.170749 0.799791 0.331304 O\n0.665343 0.813560 0.674599 O\n0.236099 0.498025 0.523848 O\n0.165343 0.686440 0.674599 O\n0.665343 0.313560 0.825401 O\n0.794207 0.243541 0.491144 O\n0.736099 0.001975 0.523848 O\n0.670749 0.700209 0.331304 O\n0.236594 0.994312 0.156669 O\n0.736099 0.501975 0.976152 O\n0.165343 0.186440 0.825401 O\n0.829251 0.200209 0.668696 O\n0.294207 0.756459 0.008856 O\n0.263901 0.998025 0.476152 O\n0.205793 0.756459 0.508856 O\n0.763406 0.005688 0.843331 O\n0.670749 0.200209 0.168696 O\n0.736594 0.005688 0.343331 O\n0.205793 0.256459 0.991144 O\n0.294207 0.256459 0.491144 O\n0.763901 0.501975 0.476152 O\n0.763901 0.001975 0.023848 O\n0.736594 0.505688 0.156669 O\n0.705793 0.743541 0.508856 O\n0.705793 0.243541 0.991144 O\n0.794207 0.743541 0.008856 O\n0.763406 0.505688 0.656669 O\n0.829251 0.700209 0.831304 O\n0.329251 0.299791 0.668696 O\n0.236594 0.494312 0.343331 O\n0.263406 0.494312 0.843331 O\n0.334657 0.186440 0.325401 O\n0.263406 0.994312 0.656669 O\n0.334657 0.686440 0.174599 O\n",
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],
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"formula_full": "Mg8 Fe8 Bi8 O40",
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},
{
"id": "mp-1042811",
"created_at": "2022-09-04T14:44:01.805979Z",
"structure_string": "Nb4 Zn4 Sn2 O16\n1.0\n3.031991 10.482102 0.000000\n-3.031991 10.482102 0.000000\n0.000000 0.090854 5.404572\nNb Zn Sn O\n4 4 2 16\ndirect\n0.035820 0.712484 0.228035 Nb\n0.287516 0.964180 0.271965 Nb\n0.964180 0.287516 0.771965 Nb\n0.712484 0.035820 0.728035 Nb\n0.872371 0.570236 0.270021 Zn\n0.429764 0.127629 0.229979 Zn\n0.127629 0.429764 0.729979 Zn\n0.570236 0.872371 0.770021 Zn\n0.690197 0.309803 0.250000 Sn\n0.309803 0.690197 0.750000 Sn\n0.009478 0.827669 0.542168 O\n0.172331 0.990522 0.957832 O\n0.990522 0.172331 0.457832 O\n0.827669 0.009478 0.042168 O\n0.304610 0.560229 0.120464 O\n0.439771 0.695390 0.379536 O\n0.695390 0.439771 0.879536 O\n0.560229 0.304610 0.620464 O\n0.928571 0.704740 0.928407 O\n0.295260 0.071429 0.571593 O\n0.448544 0.153520 0.862752 O\n0.846480 0.551456 0.637248 O\n0.551456 0.846480 0.137248 O\n0.153520 0.448544 0.362752 O\n0.704740 0.928571 0.428407 O\n0.071429 0.295260 0.071593 O\n",
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"formula_full": "Nb4 Zn4 Sn2 O16",
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{
"id": "mp-1042810",
"created_at": "2022-09-04T14:40:04.535225Z",
"structure_string": "Mg4 W6 O16\n1.0\n3.123754 -5.410501 0.000000\n3.123754 5.410501 0.000000\n0.000000 0.000000 9.618738\nMg W O\n4 6 16\ndirect\n0.666667 0.333333 0.027508 Mg\n0.333333 0.666667 0.527508 Mg\n0.666667 0.333333 0.407431 Mg\n0.333333 0.666667 0.907431 Mg\n0.664038 0.832019 0.240637 W\n0.832019 0.167981 0.740637 W\n0.167981 0.335962 0.240637 W\n0.832019 0.664038 0.740637 W\n0.335962 0.167981 0.740637 W\n0.167981 0.832019 0.240637 W\n0.829294 0.170706 0.147880 O\n0.658588 0.829294 0.647880 O\n0.170706 0.341412 0.647880 O\n0.829294 0.658588 0.147880 O\n0.341412 0.170706 0.147880 O\n0.170706 0.829294 0.647880 O\n0.519152 0.480848 0.874968 O\n0.038304 0.519152 0.374968 O\n0.480848 0.961696 0.374968 O\n0.519152 0.038304 0.874968 O\n0.000000 0.000000 0.349804 O\n0.000000 0.000000 0.849804 O\n0.333333 0.666667 0.118301 O\n0.961696 0.480848 0.874968 O\n0.480848 0.519152 0.374968 O\n0.666667 0.333333 0.618301 O\n",
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"formula_full": "Mg4 W6 O16",
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{
"id": "mp-1042809",
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"structure_string": "Mg4 Fe4 As8 O28\n1.0\n8.694167 0.000000 0.000000\n0.000000 7.381216 0.000000\n0.000000 3.951120 8.887877\nMg Fe As O\n4 4 8 28\ndirect\n0.076178 0.726306 0.892986 Mg\n0.576178 0.273694 0.607014 Mg\n0.923822 0.273694 0.107014 Mg\n0.423822 0.726306 0.392986 Mg\n0.943716 0.184674 0.683258 Fe\n0.443716 0.815326 0.816742 Fe\n0.056284 0.815326 0.316742 Fe\n0.556284 0.184674 0.183258 Fe\n0.772850 0.564621 0.751934 As\n0.272850 0.435379 0.748066 As\n0.227150 0.435379 0.248066 As\n0.727150 0.564621 0.251934 As\n0.723687 0.979815 0.960244 As\n0.223687 0.020185 0.539756 As\n0.276313 0.020185 0.039756 As\n0.776313 0.979815 0.460244 As\n0.731551 0.137904 0.049577 O\n0.231551 0.862096 0.450423 O\n0.268449 0.862096 0.950423 O\n0.768449 0.137904 0.549577 O\n0.599770 0.645659 0.777561 O\n0.099770 0.354341 0.722439 O\n0.400230 0.354341 0.222439 O\n0.900230 0.645659 0.277561 O\n0.903645 0.530598 0.891650 O\n0.403645 0.469402 0.608350 O\n0.096355 0.469402 0.108350 O\n0.596355 0.530598 0.391650 O\n0.855983 0.749083 0.585030 O\n0.355983 0.250917 0.914970 O\n0.144017 0.250917 0.414970 O\n0.644017 0.749083 0.085030 O\n0.915852 0.036970 0.325511 O\n0.415852 0.963030 0.174489 O\n0.084148 0.963030 0.674489 O\n0.584148 0.036970 0.825511 O\n0.740387 0.367103 0.204526 O\n0.240387 0.632897 0.295474 O\n0.259613 0.632897 0.795474 O\n0.759613 0.367103 0.704526 O\n0.601022 0.946233 0.395516 O\n0.101022 0.053767 0.104484 O\n0.398978 0.053767 0.604484 O\n0.898978 0.946233 0.895516 O\n",
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