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{
"id": "mp-31418",
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"structure_string": "La2 Sb6 O18\n1.0\n3.318932 -4.495605 0.000000\n3.318932 4.495605 0.000000\n0.000000 0.000000 11.912551\nLa Sb O\n2 6 18\ndirect\n0.754626 0.245374 0.750000 La\n0.245374 0.754626 0.250000 La\n0.121637 0.878363 0.908300 Sb\n0.878363 0.121637 0.408300 Sb\n0.878363 0.121637 0.091700 Sb\n0.121637 0.878363 0.591700 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.943357 0.056643 0.250000 O\n0.056643 0.943357 0.750000 O\n0.104063 0.895937 0.074735 O\n0.895937 0.104063 0.574735 O\n0.895937 0.104063 0.925265 O\n0.104063 0.895937 0.425265 O\n0.336516 0.663484 0.883261 O\n0.663484 0.336516 0.383261 O\n0.417957 0.192363 0.599897 O\n0.582043 0.807637 0.099897 O\n0.192363 0.417957 0.400103 O\n0.807637 0.582043 0.900103 O\n0.582043 0.807637 0.400103 O\n0.417957 0.192363 0.900103 O\n0.807637 0.582043 0.599897 O\n0.192363 0.417957 0.099897 O\n0.336516 0.663484 0.616739 O\n0.663484 0.336516 0.116739 O\n",
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},
{
"id": "mp-758308",
"created_at": "2022-09-04T14:45:04.514621Z",
"structure_string": "Li8 V10 P12 O44\n1.0\n6.673628 0.000000 0.000000\n0.000000 10.865759 0.000000\n0.000000 3.040446 12.445990\nLi V P O\n8 10 12 44\ndirect\n0.853969 0.443496 0.185185 Li\n0.646031 0.943496 0.185185 Li\n0.476148 0.119863 0.344920 Li\n0.023852 0.619863 0.344920 Li\n0.976148 0.380137 0.655080 Li\n0.523852 0.880137 0.655080 Li\n0.353969 0.056504 0.814815 Li\n0.146031 0.556504 0.814815 Li\n0.500000 0.500000 0.000000 V\n0.245175 0.217997 0.131910 V\n0.000000 0.000000 0.000000 V\n0.254825 0.717997 0.131910 V\n0.016393 0.196515 0.335956 V\n0.483607 0.696515 0.335956 V\n0.516393 0.303485 0.664044 V\n0.983607 0.803485 0.664044 V\n0.745175 0.282003 0.868090 V\n0.754825 0.782003 0.868090 V\n0.738605 0.222903 0.092227 P\n0.761395 0.722903 0.092227 P\n0.394809 0.432932 0.264714 P\n0.105191 0.932932 0.264714 P\n0.723449 0.418388 0.416554 P\n0.776551 0.918388 0.416554 P\n0.223449 0.081612 0.583446 P\n0.276551 0.581612 0.583446 P\n0.894809 0.067068 0.735286 P\n0.605191 0.567068 0.735286 P\n0.238605 0.277097 0.907773 P\n0.261395 0.777097 0.907773 P\n0.777588 0.134798 0.013717 O\n0.706159 0.353032 0.009729 O\n0.722412 0.634798 0.013717 O\n0.793841 0.853032 0.009729 O\n0.559217 0.169251 0.164943 O\n0.920072 0.243398 0.163252 O\n0.551749 0.456942 0.175925 O\n0.209738 0.057155 0.275066 O\n0.940783 0.669251 0.164943 O\n0.579927 0.743398 0.163252 O\n0.245633 0.329924 0.251949 O\n0.948251 0.956942 0.175925 O\n0.290262 0.557155 0.275066 O\n0.769472 0.064156 0.389400 O\n0.254367 0.829924 0.251949 O\n0.879065 0.370341 0.347717 O\n0.503644 0.375725 0.378398 O\n0.235098 0.144957 0.464182 O\n0.730528 0.564156 0.389400 O\n0.620935 0.870341 0.347717 O\n0.996356 0.875725 0.378398 O\n0.264902 0.644957 0.464182 O\n0.735098 0.355043 0.535818 O\n0.003644 0.124275 0.621602 O\n0.379065 0.129659 0.652283 O\n0.269472 0.435844 0.610600 O\n0.764902 0.855043 0.535818 O\n0.496356 0.624275 0.621602 O\n0.120935 0.629659 0.652283 O\n0.745633 0.170076 0.748051 O\n0.230528 0.935844 0.610600 O\n0.709738 0.442845 0.724934 O\n0.051749 0.043058 0.824075 O\n0.754367 0.670076 0.748051 O\n0.420072 0.256602 0.836748 O\n0.059217 0.330749 0.835057 O\n0.790262 0.942845 0.724934 O\n0.448251 0.543058 0.824075 O\n0.079928 0.756602 0.836748 O\n0.440783 0.830749 0.835057 O\n0.206159 0.146968 0.990271 O\n0.277588 0.365202 0.986283 O\n0.293841 0.646968 0.990271 O\n0.222412 0.865202 0.986283 O\n",
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"elements": [
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],
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"formula_full": "Li8 V10 P12 O44",
"formula_reduced": "Li4V5(P3O11)2",
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"spacegroup": 14
},
{
"id": "mp-559489",
"created_at": "2022-09-04T14:45:04.919360Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n5.645163 0.000000 0.000000\n0.000000 9.707978 0.000000\n0.000000 6.487527 12.806148\nK Zr Si O\n8 4 8 28\ndirect\n0.753633 0.036974 0.571380 K\n0.243135 0.516658 0.598470 K\n0.253633 0.963026 0.928620 K\n0.746367 0.036974 0.071380 K\n0.246367 0.963026 0.428620 K\n0.756865 0.483342 0.401530 K\n0.743135 0.483342 0.901530 K\n0.256865 0.516658 0.098470 K\n0.243425 0.765156 0.229633 Zr\n0.743425 0.234844 0.270367 Zr\n0.756575 0.234844 0.770367 Zr\n0.256575 0.765156 0.729633 Zr\n0.736435 0.825386 0.370667 Si\n0.763565 0.825386 0.870667 Si\n0.236435 0.174614 0.129333 Si\n0.263565 0.174614 0.629333 Si\n0.748365 0.664403 0.613730 Si\n0.751635 0.664403 0.113730 Si\n0.251635 0.335597 0.386270 Si\n0.248365 0.335597 0.886270 Si\n0.782480 0.685579 0.492157 O\n0.003569 0.742656 0.119717 O\n0.474786 0.251741 0.862479 O\n0.250680 0.008012 0.127732 O\n0.525214 0.748259 0.137521 O\n0.496431 0.742656 0.619717 O\n0.025214 0.251741 0.362479 O\n0.249320 0.008012 0.627732 O\n0.745761 0.476975 0.185053 O\n0.282480 0.314421 0.007843 O\n0.503569 0.257344 0.380283 O\n0.974786 0.748259 0.637521 O\n0.948080 0.797748 0.303733 O\n0.254239 0.523025 0.814947 O\n0.217520 0.314421 0.507843 O\n0.754239 0.476975 0.685053 O\n0.976095 0.209027 0.164532 O\n0.051920 0.202252 0.696267 O\n0.476095 0.790973 0.335468 O\n0.749320 0.991988 0.872268 O\n0.245761 0.523025 0.314947 O\n0.750680 0.991988 0.372268 O\n0.717520 0.685579 0.992157 O\n0.023905 0.790973 0.835468 O\n0.523905 0.209027 0.664532 O\n0.551920 0.797748 0.803733 O\n0.996431 0.257344 0.880283 O\n0.448080 0.202252 0.196267 O\n",
"nsites": 48,
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"elements": [
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"Si",
"O"
],
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"density_atomic": 0.06839391288729225,
"volume": 701.8168426640569,
"volume_molar": 8.805082946378592,
"formula_full": "K8 Zr4 Si8 O28",
"formula_reduced": "K2ZrSi2O7",
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"energy": -378.12212551,
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{
"id": "mp-1181520",
"created_at": "2022-09-04T14:44:59.310514Z",
"structure_string": "Hg8 C16 Br24 N8\n1.0\n8.726821 0.000000 0.000000\n0.000000 15.523092 0.000000\n0.000000 3.052671 16.547838\nHg C Br N\n8 16 24 8\ndirect\n0.197328 0.850783 0.227297 Hg\n0.197328 0.649217 0.772703 Hg\n0.802672 0.149217 0.772703 Hg\n0.802672 0.350783 0.227297 Hg\n0.883480 0.750000 0.000000 Hg\n0.116520 0.250000 0.000000 Hg\n0.189392 0.750000 0.500000 Hg\n0.810608 0.250000 0.500000 Hg\n0.611120 0.013773 0.148547 C\n0.611120 0.486227 0.851453 C\n0.388880 0.986227 0.851453 C\n0.388880 0.513773 0.148547 C\n0.854289 0.069097 0.076588 C\n0.854289 0.430903 0.923412 C\n0.145711 0.930903 0.923412 C\n0.145711 0.569097 0.076588 C\n0.798421 0.633239 0.436407 C\n0.798421 0.866761 0.563593 C\n0.201579 0.366761 0.563593 C\n0.201579 0.133239 0.436407 C\n0.601018 0.578023 0.348960 C\n0.601018 0.921977 0.651040 C\n0.398982 0.421977 0.651040 C\n0.398982 0.078023 0.348960 C\n0.029376 0.920382 0.313339 Br\n0.029376 0.579618 0.686661 Br\n0.970624 0.079618 0.686661 Br\n0.970624 0.420382 0.313339 Br\n0.379566 0.792774 0.140689 Br\n0.379566 0.707226 0.859311 Br\n0.620434 0.207226 0.859311 Br\n0.620434 0.292774 0.140689 Br\n0.207457 0.654408 0.400464 Br\n0.207457 0.845592 0.599536 Br\n0.792543 0.345592 0.599536 Br\n0.792543 0.154408 0.400464 Br\n0.866856 0.765451 0.141582 Br\n0.866856 0.734549 0.858418 Br\n0.133144 0.234549 0.858418 Br\n0.133144 0.265451 0.141582 Br\n0.575699 0.566861 0.109211 Br\n0.575699 0.933139 0.890789 Br\n0.424301 0.433139 0.890789 Br\n0.424301 0.066861 0.109211 Br\n0.469727 0.539094 0.619886 Br\n0.469727 0.960906 0.380114 Br\n0.530273 0.460906 0.380114 Br\n0.530273 0.039094 0.619886 Br\n0.729416 0.049806 0.104771 N\n0.729416 0.450194 0.895229 N\n0.270584 0.950194 0.895229 N\n0.270584 0.549806 0.104771 N\n0.708775 0.596641 0.399052 N\n0.708775 0.903359 0.600948 N\n0.291225 0.403359 0.600948 N\n0.291225 0.096641 0.399052 N\n",
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"spacegroup": 13
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{
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"structure_string": "Eu4 Ho8 O16\n1.0\n3.401324 0.000000 0.000000\n0.000000 10.019449 0.000000\n0.000000 0.000000 11.913304\nEu Ho O\n4 8 16\ndirect\n0.250000 0.748990 0.148926 Eu\n0.750000 0.251010 0.851074 Eu\n0.750000 0.751010 0.648926 Eu\n0.250000 0.248990 0.351074 Eu\n0.250000 0.575913 0.888935 Ho\n0.750000 0.424087 0.111065 Ho\n0.750000 0.924087 0.388935 Ho\n0.250000 0.075913 0.611065 Ho\n0.250000 0.078678 0.111934 Ho\n0.750000 0.921322 0.888066 Ho\n0.750000 0.421322 0.611934 Ho\n0.250000 0.578678 0.388066 Ho\n0.250000 0.787705 0.824057 O\n0.750000 0.212295 0.175943 O\n0.750000 0.712295 0.324057 O\n0.250000 0.287705 0.675943 O\n0.250000 0.985863 0.283323 O\n0.750000 0.014137 0.716677 O\n0.750000 0.514137 0.783323 O\n0.250000 0.485863 0.216677 O\n0.250000 0.575881 0.578058 O\n0.750000 0.424119 0.421942 O\n0.750000 0.924119 0.078058 O\n0.250000 0.075881 0.921942 O\n0.250000 0.872789 0.519905 O\n0.750000 0.127211 0.480095 O\n0.750000 0.627211 0.019905 O\n0.250000 0.372789 0.980095 O\n",
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"formula_full": "Eu4 Ho8 O16",
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{
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"created_at": "2022-09-04T14:44:58.234520Z",
"structure_string": "K2 Sm2 C4 O12\n1.0\n4.873874 4.356703 0.000000\n-4.873874 4.356703 0.000000\n0.000000 2.573039 6.628988\nK Sm C O\n2 2 4 12\ndirect\n0.620145 0.379855 0.750000 K\n0.379855 0.620145 0.250000 K\n0.097187 0.902813 0.750000 Sm\n0.902813 0.097187 0.250000 Sm\n0.645504 0.889790 0.757979 C\n0.354496 0.110210 0.242021 C\n0.110210 0.354496 0.742021 C\n0.889790 0.645504 0.257979 C\n0.447080 0.895704 0.779492 O\n0.552920 0.104296 0.220508 O\n0.104296 0.552920 0.720508 O\n0.895704 0.447080 0.279492 O\n0.712091 0.750584 0.881841 O\n0.287909 0.249416 0.118159 O\n0.249416 0.287909 0.618159 O\n0.750584 0.712091 0.381841 O\n0.794562 0.030957 0.610387 O\n0.205438 0.969043 0.389613 O\n0.969043 0.205438 0.889613 O\n0.030957 0.794562 0.110387 O\n",
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{
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{
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