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{
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{
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"spacegroup": 14
},
{
"id": "mp-1352773",
"created_at": "2022-09-04T14:41:10.947927Z",
"structure_string": "Ti6 Zn6 As8 O32\n1.0\n4.937602 0.000000 0.000000\n0.000000 8.630117 0.000000\n0.000000 3.929029 15.800060\nTi Zn As O\n6 6 8 32\ndirect\n0.447936 0.227363 0.614659 Ti\n0.552064 0.772637 0.385341 Ti\n0.947936 0.772637 0.885341 Ti\n0.052064 0.227363 0.114659 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.573192 0.402467 0.208232 Zn\n0.073192 0.597533 0.291768 Zn\n0.426808 0.597533 0.791768 Zn\n0.926808 0.402467 0.708232 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.942004 0.109906 0.329043 As\n0.491521 0.378185 0.405339 As\n0.991521 0.621815 0.094661 As\n0.008479 0.378185 0.905339 As\n0.057996 0.890094 0.670957 As\n0.508479 0.621815 0.594661 As\n0.557996 0.109906 0.829043 As\n0.442004 0.890094 0.170957 As\n0.347938 0.769719 0.275246 O\n0.710214 0.704797 0.993704 O\n0.330843 0.409660 0.304474 O\n0.299761 0.080005 0.177365 O\n0.669157 0.590340 0.695526 O\n0.152062 0.769719 0.775246 O\n0.830843 0.590340 0.195526 O\n0.701562 0.511701 0.886864 O\n0.835410 0.182869 0.893548 O\n0.652062 0.230281 0.724754 O\n0.200239 0.080005 0.677365 O\n0.298438 0.488299 0.113136 O\n0.305141 0.577837 0.426562 O\n0.164590 0.817131 0.106452 O\n0.662128 0.105317 0.574227 O\n0.162128 0.894683 0.925773 O\n0.805141 0.422163 0.073438 O\n0.169157 0.409660 0.804474 O\n0.335410 0.817131 0.606452 O\n0.201562 0.488299 0.613136 O\n0.837872 0.105317 0.074227 O\n0.337872 0.894683 0.425773 O\n0.289786 0.295203 0.006296 O\n0.210214 0.295203 0.506296 O\n0.694859 0.422163 0.573438 O\n0.847938 0.230281 0.224754 O\n0.700239 0.919995 0.822635 O\n0.664590 0.182869 0.393548 O\n0.789786 0.704797 0.493704 O\n0.798438 0.511701 0.386864 O\n0.194859 0.577837 0.926562 O\n0.799761 0.919995 0.322635 O\n",
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"formula_full": "Ti6 Zn6 As8 O32",
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{
"id": "mp-792780",
"created_at": "2022-09-04T14:42:46.193808Z",
"structure_string": "Ba10 Y6 F38\n1.0\n-8.368406 0.000000 0.000000\n4.183747 11.187821 0.000000\n4.183767 -0.000314 -11.190034\nBa Y F\n10 6 38\ndirect\n0.695653 0.500848 0.498278 Ba\n0.263635 0.695409 0.818933 Ba\n0.245355 0.176545 0.298548 Ba\n0.940428 0.697374 0.172780 Ba\n0.568224 0.818264 0.303193 Ba\n0.446925 0.175234 0.695986 Ba\n0.071565 0.299799 0.825084 Ba\n0.741199 0.300914 0.178635 Ba\n0.761333 0.819408 0.695271 Ba\n0.191454 0.504463 0.500342 Ba\n0.162296 0.831289 0.500344 Y\n0.172368 0.003596 0.002194 Y\n0.671771 0.997763 0.000961 Y\n0.666550 0.497494 0.839221 Y\n0.329594 0.504267 0.163178 Y\n0.830366 0.168567 0.498542 Y\n0.936641 0.838091 0.342310 F\n0.090163 0.833837 0.660462 F\n0.017751 0.646026 0.502883 F\n0.476241 0.373146 0.220949 F\n0.382901 0.778420 0.632084 F\n0.055073 0.010331 0.809992 F\n0.414770 0.994621 0.001728 F\n0.907440 0.996033 0.995503 F\n0.556172 0.807359 0.014665 F\n0.881639 0.629873 0.779347 F\n0.865787 0.359102 0.501589 F\n0.448369 0.291022 0.503665 F\n0.146364 0.497103 0.707806 F\n0.048528 0.807608 0.991074 F\n0.747578 0.015354 0.194345 F\n0.760724 0.371468 0.783361 F\n0.240468 0.502981 0.966205 F\n0.279913 0.033328 0.499327 F\n0.256129 0.657433 0.167569 F\n0.748024 0.165275 0.653919 F\n0.433626 0.345208 0.834182 F\n0.747132 0.966647 0.500445 F\n0.778775 0.498519 0.033984 F\n0.614918 0.632947 0.222699 F\n0.258173 0.781591 0.366138 F\n0.240451 0.192977 0.006673 F\n0.545889 0.987611 0.807203 F\n0.646690 0.709307 0.501781 F\n0.937746 0.496379 0.290378 F\n0.091252 0.338914 0.165766 F\n0.371756 0.503640 0.355675 F\n0.738997 0.198087 0.988597 F\n0.235979 0.994071 0.194431 F\n0.973065 0.222145 0.367568 F\n0.504727 0.499138 0.641721 F\n0.593968 0.657291 0.839049 F\n0.587911 0.164060 0.341359 F\n0.103908 0.220213 0.632052 F\n",
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{
"id": "mp-780655",
"created_at": "2022-09-04T14:41:11.364861Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n7.905202 0.000000 0.000000\n1.392630 8.174784 0.000000\n3.773589 3.060352 7.804487\nLi Mn B O\n6 8 8 24\ndirect\n0.866097 0.951462 0.151973 Li\n0.133903 0.048538 0.848027 Li\n0.361432 0.793231 0.363676 Li\n0.638568 0.206769 0.636324 Li\n0.360457 0.452062 0.153778 Li\n0.639543 0.547938 0.846222 Li\n0.827720 0.921789 0.497777 Mn\n0.926759 0.324078 0.016507 Mn\n0.423916 0.830489 0.995139 Mn\n0.172280 0.078211 0.502223 Mn\n0.316437 0.423245 0.508540 Mn\n0.073241 0.675922 0.983493 Mn\n0.576084 0.169511 0.004861 Mn\n0.683563 0.576755 0.491460 Mn\n0.830986 0.941319 0.827463 B\n0.919535 0.321203 0.676943 B\n0.425816 0.826427 0.659414 B\n0.169014 0.058681 0.172537 B\n0.335494 0.422822 0.835926 B\n0.080465 0.678797 0.323057 B\n0.574184 0.173573 0.340586 B\n0.664506 0.577178 0.164074 B\n0.902376 0.900319 0.952659 O\n0.821088 0.349003 0.831401 O\n0.935040 0.922623 0.671391 O\n0.905616 0.764375 0.344701 O\n0.846615 0.361761 0.556023 O\n0.094384 0.235625 0.655299 O\n0.844959 0.510269 0.130861 O\n0.311025 0.848801 0.815599 O\n0.064960 0.077377 0.328609 O\n0.155041 0.489731 0.869139 O\n0.366544 0.874674 0.528567 O\n0.097624 0.099681 0.047341 O\n0.413965 0.393904 0.953566 O\n0.153385 0.638239 0.443977 O\n0.347589 0.987217 0.148287 O\n0.436834 0.393097 0.683200 O\n0.178912 0.650997 0.168599 O\n0.652411 0.012783 0.851713 O\n0.399468 0.256997 0.352064 O\n0.633456 0.125326 0.471433 O\n0.600532 0.743003 0.647936 O\n0.563166 0.606903 0.316800 O\n0.688975 0.151199 0.184401 O\n0.586035 0.606096 0.046434 O\n",
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{
"id": "mp-778856",
"created_at": "2022-09-04T14:42:05.060305Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.280895 0.000000 0.000000\n-0.049212 9.109150 0.000000\n-2.407281 -4.301881 10.469997\nLi Mn B O\n6 8 8 24\ndirect\n0.965839 0.958000 0.088837 Li\n0.734693 0.737251 0.334888 Li\n0.520989 0.494728 0.828674 Li\n0.228537 0.249292 0.338896 Li\n0.211764 0.230397 0.598241 Li\n0.020726 0.986321 0.830442 Li\n0.981372 0.637305 0.117765 Mn\n0.762967 0.421851 0.375186 Mn\n0.717384 0.047696 0.619554 Mn\n0.453669 0.155719 0.106956 Mn\n0.531066 0.848525 0.866945 Mn\n0.255630 0.930239 0.364558 Mn\n0.232845 0.575817 0.616512 Mn\n0.024907 0.343570 0.869580 Mn\n0.957434 0.309787 0.133978 B\n0.769702 0.107434 0.391966 B\n0.728700 0.385071 0.615080 B\n0.489795 0.833638 0.132662 B\n0.511524 0.178229 0.854517 B\n0.266914 0.593280 0.369347 B\n0.244479 0.910334 0.628878 B\n0.033412 0.687414 0.875227 B\n0.996005 0.919112 0.646119 O\n0.738828 0.347322 0.190132 O\n0.882556 0.280242 0.654074 O\n0.842006 0.475427 0.559758 O\n0.645471 0.728954 0.162561 O\n0.576664 0.930741 0.076299 O\n0.934178 0.832904 0.894234 O\n0.906925 0.575624 0.905667 O\n0.672417 0.989269 0.430162 O\n0.595224 0.202654 0.352753 O\n0.743938 0.131940 0.809830 O\n0.525284 0.593491 0.370482 O\n0.481461 0.403438 0.633961 O\n0.241536 0.849828 0.162056 O\n0.399276 0.804143 0.660403 O\n0.338025 0.018281 0.582938 O\n0.092958 0.185765 0.147671 O\n0.403136 0.309998 0.848412 O\n0.401523 0.081740 0.903985 O\n0.019591 0.394027 0.065763 O\n0.152402 0.480030 0.404496 O\n0.111520 0.700810 0.336175 O\n0.258270 0.652072 0.827781 O\n0.029113 0.122944 0.394944 O\n",
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{
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"created_at": "2022-09-04T14:40:38.670589Z",
"structure_string": "Ba8 Fe12 F40\n1.0\n6.315835 0.000000 0.000000\n0.000000 8.091368 0.000000\n0.000000 6.892454 17.570092\nBa Fe F\n8 12 40\ndirect\n0.994525 0.188514 0.215040 Ba\n0.494525 0.811486 0.284960 Ba\n0.005475 0.811486 0.784960 Ba\n0.505475 0.188514 0.715040 Ba\n0.013640 0.782512 0.113312 Ba\n0.513640 0.217488 0.386688 Ba\n0.986360 0.217488 0.886688 Ba\n0.486360 0.782512 0.613312 Ba\n0.756242 0.506611 0.999203 Fe\n0.256242 0.493389 0.500797 Fe\n0.243758 0.493389 0.000797 Fe\n0.743758 0.506611 0.499203 Fe\n0.004085 0.514839 0.321856 Fe\n0.504085 0.485161 0.178144 Fe\n0.995915 0.485161 0.678144 Fe\n0.495915 0.514839 0.821856 Fe\n0.003689 0.957856 0.422660 Fe\n0.503689 0.042144 0.077340 Fe\n0.996311 0.042144 0.577340 Fe\n0.496311 0.957856 0.922660 Fe\n0.249979 0.445064 0.258545 F\n0.749979 0.554936 0.241455 F\n0.750021 0.554936 0.741455 F\n0.250021 0.445064 0.758545 F\n0.279220 0.013770 0.993197 F\n0.779220 0.986230 0.506803 F\n0.720780 0.986230 0.006803 F\n0.220780 0.013770 0.493197 F\n0.071567 0.769562 0.262335 F\n0.571567 0.230438 0.237665 F\n0.928433 0.230438 0.737665 F\n0.428433 0.769562 0.762335 F\n0.993148 0.310571 0.016569 F\n0.493148 0.689429 0.483431 F\n0.007016 0.682751 0.475967 F\n0.006852 0.689429 0.983431 F\n0.947007 0.247918 0.361998 F\n0.447007 0.752082 0.138002 F\n0.052993 0.752082 0.638002 F\n0.552993 0.247918 0.861998 F\n0.261571 0.467289 0.613001 F\n0.761571 0.532711 0.886999 F\n0.738429 0.532711 0.386999 F\n0.238429 0.467289 0.113001 F\n0.726699 0.489130 0.610393 F\n0.226699 0.510870 0.889607 F\n0.273301 0.510870 0.389607 F\n0.773301 0.489130 0.110393 F\n0.728364 0.956275 0.850152 F\n0.228364 0.043725 0.649848 F\n0.271636 0.043725 0.149848 F\n0.771636 0.956275 0.350152 F\n0.252395 0.006233 0.841273 F\n0.752395 0.993767 0.658727 F\n0.747605 0.993767 0.158727 F\n0.247605 0.006233 0.341273 F\n0.492984 0.682751 0.975967 F\n0.992984 0.317249 0.524033 F\n0.507016 0.317249 0.024033 F\n0.506852 0.310571 0.516569 F\n",
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"id": "mp-780866",
"created_at": "2022-09-04T14:43:08.623963Z",
"structure_string": "Li4 Fe8 Si8 O28\n1.0\n12.991932 0.000000 0.000000\n0.000000 5.666270 0.000000\n0.000000 5.464895 8.890492\nLi Fe Si O\n4 8 8 28\ndirect\n0.726486 0.064797 0.123705 Li\n0.226486 0.935203 0.376295 Li\n0.773514 0.064797 0.623705 Li\n0.273514 0.935203 0.876295 Li\n0.101587 0.531741 0.124304 Fe\n0.492975 0.153153 0.222052 Fe\n0.992975 0.846847 0.277948 Fe\n0.601587 0.468259 0.375696 Fe\n0.398413 0.531741 0.624304 Fe\n0.007025 0.153153 0.722052 Fe\n0.507025 0.846847 0.777948 Fe\n0.898413 0.468259 0.875696 Fe\n0.884763 0.792134 0.027042 Si\n0.665266 0.631454 0.049708 Si\n0.165266 0.368546 0.450292 Si\n0.384763 0.207866 0.472958 Si\n0.615237 0.792134 0.527042 Si\n0.834734 0.631454 0.549708 Si\n0.334734 0.368546 0.950292 Si\n0.115237 0.207866 0.972958 Si\n0.160010 0.915930 0.005095 O\n0.792132 0.581593 0.034048 O\n0.614803 0.324226 0.111329 O\n0.041267 0.195779 0.106691 O\n0.378407 0.146140 0.118097 O\n0.655544 0.731862 0.168515 O\n0.957257 0.648509 0.179529 O\n0.457257 0.351491 0.320471 O\n0.155544 0.268138 0.331485 O\n0.878407 0.853860 0.381903 O\n0.541267 0.804221 0.393309 O\n0.114803 0.675774 0.388671 O\n0.292132 0.418407 0.465952 O\n0.660010 0.084070 0.494905 O\n0.339990 0.915930 0.505095 O\n0.707868 0.581593 0.534048 O\n0.885197 0.324226 0.611329 O\n0.458733 0.195779 0.606691 O\n0.121593 0.146140 0.618097 O\n0.844456 0.731862 0.668515 O\n0.542743 0.648509 0.679529 O\n0.042743 0.351491 0.820471 O\n0.344456 0.268138 0.831485 O\n0.621593 0.853860 0.881903 O\n0.958733 0.804221 0.893309 O\n0.385197 0.675774 0.888671 O\n0.207868 0.418407 0.965952 O\n0.839990 0.084070 0.994905 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9106373973925805,
"density_atomic": 0.07334059653655185,
"volume": 654.4806323749701,
"volume_molar": 8.211196860116424,
"formula_full": "Li4 Fe8 Si8 O28",
"formula_reduced": "LiFe2Si2O7",
"formula_anonymous": "AB2C2D7",
"energy": -377.81158043,
"energy_per_atom": -7.8710745922916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.52758043,
"band_gap": 2.1628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.611000Z",
"spacegroup": 14
}
]
}