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{
"id": "mp-756841",
"created_at": "2022-09-04T14:41:14.011822Z",
"structure_string": "Ba4 Li8 Ni4 O12\n1.0\n0.000094 6.908574 -0.000040\n-0.000795 -0.000047 7.146296\n8.011223 0.000129 -0.000645\nBa Li Ni O\n4 8 4 12\ndirect\n0.249995 0.653792 0.037904 Ba\n0.750009 0.153535 0.462149 Ba\n0.250032 0.846479 0.537836 Ba\n0.749969 0.346170 0.962112 Ba\n0.035337 0.048966 0.141642 Li\n0.464656 0.048933 0.141742 Li\n0.964422 0.548991 0.358426 Li\n0.535501 0.548903 0.358364 Li\n0.035527 0.451096 0.641651 Li\n0.464475 0.451070 0.641586 Li\n0.535342 0.951040 0.858329 Li\n0.964720 0.951066 0.858258 Li\n0.249934 0.316575 0.312135 Ni\n0.749961 0.683383 0.687912 Ni\n0.750056 0.816162 0.187600 Ni\n0.250059 0.183832 0.812350 Ni\n0.750061 0.995510 0.013576 O\n0.249947 0.495821 0.486267 O\n0.749954 0.504229 0.513776 O\n0.250050 0.004486 0.986384 O\n0.502141 0.812618 0.279556 O\n0.998025 0.812655 0.279572 O\n0.001778 0.312683 0.220453 O\n0.497990 0.312626 0.220495 O\n0.501829 0.687328 0.779562 O\n0.998088 0.687337 0.779554 O\n0.002131 0.187366 0.720403 O\n0.498011 0.187349 0.720405 O\n",
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{
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"structure_string": "Cu4 Si4 Pb4 C4 Cl1 O28\n1.0\n-7.069175 7.069175 3.086265\n7.069175 -7.069175 3.086265\n7.069175 7.069175 -3.086265\nCu Si Pb C Cl O\n4 4 4 4 1 28\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.388808 0.616538 0.005346 Si\n0.611192 0.383462 0.994654 Si\n0.616538 0.611192 0.227730 Si\n0.383462 0.388808 0.772270 Si\n0.967729 0.232379 0.200108 Pb\n0.032271 0.767621 0.799892 Pb\n0.232379 0.032271 0.264651 Pb\n0.767621 0.967729 0.735349 Pb\n0.144644 0.436189 0.580833 C\n0.855356 0.563811 0.419167 C\n0.436189 0.855356 0.291545 C\n0.563811 0.144644 0.708455 C\n0.000000 0.000000 0.000000 Cl\n0.123048 0.436947 0.013160 O\n0.423788 0.109889 0.986840 O\n0.436947 0.423788 0.313899 O\n0.109889 0.123048 0.686101 O\n0.876952 0.563053 0.986840 O\n0.576212 0.890111 0.013160 O\n0.563053 0.576212 0.686101 O\n0.890111 0.876952 0.313899 O\n0.804761 0.294537 0.099298 O\n0.195239 0.705463 0.900702 O\n0.294537 0.195239 0.489775 O\n0.705463 0.804761 0.510225 O\n0.365803 0.503423 0.869226 O\n0.634197 0.496577 0.130774 O\n0.503423 0.634197 0.137620 O\n0.496577 0.365803 0.862380 O\n0.137820 0.344931 0.482751 O\n0.862180 0.655069 0.517249 O\n0.344931 0.862180 0.207110 O\n0.655069 0.137820 0.792890 O\n0.968875 0.301340 0.629458 O\n0.671882 0.339418 0.370542 O\n0.301340 0.671882 0.332465 O\n0.339418 0.968875 0.667535 O\n0.031125 0.698660 0.370542 O\n0.328118 0.660582 0.629458 O\n0.698660 0.328118 0.667535 O\n0.660582 0.031125 0.332465 O\n",
"nsites": 45,
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"elements": [
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"O"
],
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"volume": 616.9225866989265,
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"formula_full": "Cu4 Si4 Pb4 C4 Cl1 O28",
"formula_reduced": "Cu4Si4Pb4C4ClO28",
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"energy": -310.80821100000003,
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"updated_at": "2021-11-28T01:35:16.782000Z",
"spacegroup": 87
},
{
"id": "mp-778878",
"created_at": "2022-09-04T14:42:12.024716Z",
"structure_string": "Ba4 Li16 O12\n1.0\n2.899329 -4.597498 0.000000\n2.899329 4.597498 0.000000\n0.000000 0.000000 13.691172\nBa Li O\n4 16 12\ndirect\n0.728834 0.271166 0.342248 Ba\n0.271166 0.728834 0.842248 Ba\n0.773332 0.226668 0.655565 Ba\n0.226668 0.773332 0.155565 Ba\n0.916255 0.083745 0.176789 Li\n0.083745 0.916255 0.676789 Li\n0.548663 0.451337 0.158244 Li\n0.451337 0.548663 0.658244 Li\n0.210889 0.435709 0.492001 Li\n0.435709 0.210889 0.992001 Li\n0.054894 0.300385 0.005432 Li\n0.300385 0.054894 0.505432 Li\n0.945106 0.699615 0.505432 Li\n0.699615 0.945106 0.005432 Li\n0.789111 0.564291 0.992001 Li\n0.564291 0.789111 0.492001 Li\n0.416470 0.583530 0.320863 Li\n0.583530 0.416470 0.820863 Li\n0.049805 0.950195 0.342268 Li\n0.950195 0.049805 0.842268 Li\n0.745507 0.760226 0.249490 O\n0.760226 0.745507 0.749490 O\n0.061654 0.938346 0.989841 O\n0.938346 0.061654 0.489841 O\n0.247052 0.752948 0.397516 O\n0.752948 0.247052 0.897516 O\n0.239774 0.254493 0.249490 O\n0.254493 0.239774 0.749490 O\n0.569097 0.430903 0.508254 O\n0.430903 0.569097 0.008254 O\n0.743255 0.256745 0.102299 O\n0.256745 0.743255 0.602299 O\n",
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"elements": [
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],
"chemical_system": "Ba-Li-O",
"density": 3.8777593804295596,
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"volume": 364.99731577604354,
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"formula_full": "Ba4 Li16 O12",
"formula_reduced": "BaLi4O3",
"formula_anonymous": "AB3C4",
"energy": -166.89944162,
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"updated_at": "2021-11-28T01:35:35.715000Z",
"spacegroup": 36
},
{
"id": "mp-1210135",
"created_at": "2022-09-04T14:41:13.935278Z",
"structure_string": "Sc12 V8 Ge16\n1.0\n6.845135 0.000000 0.000000\n0.000000 7.067336 0.000000\n0.000000 0.000000 13.503150\nSc V Ge\n12 8 16\ndirect\n0.159152 0.506876 0.750000 Sc\n0.840848 0.493124 0.250000 Sc\n0.340848 0.006876 0.250000 Sc\n0.659152 0.993124 0.750000 Sc\n0.331283 0.168203 0.623740 Sc\n0.668717 0.831797 0.376260 Sc\n0.168717 0.668203 0.376260 Sc\n0.668717 0.831797 0.123740 Sc\n0.831283 0.331797 0.623740 Sc\n0.331283 0.168203 0.876260 Sc\n0.831283 0.331797 0.876260 Sc\n0.168717 0.668203 0.123740 Sc\n0.011962 0.185214 0.096924 V\n0.988038 0.814786 0.903076 V\n0.488038 0.685214 0.903076 V\n0.988038 0.814786 0.596924 V\n0.511962 0.314786 0.096924 V\n0.011962 0.185214 0.403076 V\n0.511962 0.314786 0.403076 V\n0.488038 0.685214 0.596924 V\n0.025772 0.101951 0.750000 Ge\n0.974228 0.898049 0.250000 Ge\n0.474228 0.601951 0.250000 Ge\n0.525772 0.398049 0.750000 Ge\n0.296437 0.852045 0.750000 Ge\n0.703563 0.147955 0.250000 Ge\n0.203563 0.352045 0.250000 Ge\n0.796437 0.647955 0.750000 Ge\n0.179587 0.473676 0.543163 Ge\n0.820413 0.526324 0.456837 Ge\n0.320413 0.973676 0.456837 Ge\n0.820413 0.526324 0.043163 Ge\n0.679587 0.026324 0.543163 Ge\n0.179587 0.473676 0.956837 Ge\n0.679587 0.026324 0.956837 Ge\n0.320413 0.973676 0.043163 Ge\n",
"nsites": 36,
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"formula_full": "Sc12 V8 Ge16",
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},
{
"id": "mp-1223405",
"created_at": "2022-09-04T14:41:13.948165Z",
"structure_string": "K4 S4 O12 F4\n1.0\n0.000000 6.040811 0.000000\n0.000000 0.000000 7.556056\n8.822522 0.000000 0.000000\nK S O F\n4 4 12 4\ndirect\n0.250000 0.341619 0.677480 K\n0.250000 0.158381 0.177480 K\n0.750000 0.658381 0.322520 K\n0.750000 0.841619 0.822520 K\n0.250000 0.800473 0.555698 S\n0.250000 0.699527 0.055698 S\n0.750000 0.199527 0.444302 S\n0.750000 0.300473 0.944302 S\n0.047198 0.702168 0.583804 O\n0.452802 0.797832 0.083804 O\n0.547198 0.297832 0.416196 O\n0.952802 0.202168 0.916196 O\n0.952802 0.297832 0.416196 O\n0.547198 0.202168 0.916196 O\n0.452802 0.702168 0.583804 O\n0.047198 0.797832 0.083804 O\n0.250000 0.912023 0.422862 O\n0.250000 0.587977 0.922862 O\n0.750000 0.087977 0.577138 O\n0.750000 0.412023 0.077138 O\n0.250000 0.945803 0.696895 F\n0.250000 0.554197 0.196895 F\n0.750000 0.054197 0.303105 F\n0.750000 0.445803 0.803105 F\n",
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{
"id": "mp-818655",
"created_at": "2022-09-04T14:42:12.029413Z",
"structure_string": "Fe8 Te16 O48\n1.0\n-5.942297 -5.942297 7.453653\n-5.942297 5.942297 -7.453653\n5.942297 -5.942297 -7.453653\nFe Te O\n8 16 48\ndirect\n0.750000 0.979396 0.729396 Fe\n0.750000 0.479396 0.229396 Fe\n0.250000 0.229396 0.479396 Fe\n0.250000 0.729396 0.979396 Fe\n0.250000 0.020604 0.270604 Fe\n0.250000 0.520604 0.770604 Fe\n0.750000 0.770604 0.520604 Fe\n0.750000 0.270604 0.020604 Fe\n0.356741 0.764941 0.315645 Te\n0.550704 0.458903 0.815645 Te\n0.856741 0.815645 0.264941 Te\n0.449296 0.908200 0.764941 Te\n0.643259 0.235059 0.684355 Te\n0.449296 0.541097 0.184355 Te\n0.143259 0.184355 0.735059 Te\n0.550704 0.091800 0.235059 Te\n0.949296 0.264941 0.408200 Te\n0.143259 0.958903 0.908200 Te\n0.050704 0.315645 0.958903 Te\n0.643259 0.408200 0.458903 Te\n0.050704 0.735059 0.591800 Te\n0.856741 0.041097 0.091800 Te\n0.949296 0.684355 0.041097 Te\n0.356741 0.591800 0.541097 Te\n0.880566 0.440283 0.190283 O\n0.750000 0.809717 0.690283 O\n0.380566 0.690283 0.940283 O\n0.250000 0.059717 0.440283 O\n0.119434 0.559717 0.809717 O\n0.250000 0.190283 0.309717 O\n0.619434 0.309717 0.059717 O\n0.750000 0.940283 0.559717 O\n0.231971 0.615986 0.365986 O\n0.750000 0.634014 0.865986 O\n0.731971 0.865986 0.115986 O\n0.250000 0.884014 0.615986 O\n0.768029 0.384014 0.634014 O\n0.250000 0.365986 0.134014 O\n0.268029 0.134014 0.884014 O\n0.750000 0.115986 0.384014 O\n0.241529 0.626039 0.123369 O\n0.497330 0.381840 0.623369 O\n0.741529 0.623369 0.126039 O\n0.502670 0.884510 0.626039 O\n0.758471 0.373961 0.876631 O\n0.502670 0.618160 0.376631 O\n0.258471 0.376631 0.873961 O\n0.497330 0.115490 0.373961 O\n0.002670 0.126039 0.384510 O\n0.258471 0.881840 0.884510 O\n0.997330 0.123369 0.881840 O\n0.758471 0.384510 0.381840 O\n0.997330 0.873961 0.615490 O\n0.741529 0.118160 0.115490 O\n0.002670 0.876631 0.118160 O\n0.241529 0.615490 0.618160 O\n0.435322 0.884969 0.171883 O\n0.286913 0.236560 0.671883 O\n0.935322 0.671883 0.384969 O\n0.713087 0.949647 0.884969 O\n0.564678 0.115031 0.828117 O\n0.713087 0.763440 0.328117 O\n0.064678 0.328117 0.615031 O\n0.286913 0.050353 0.115031 O\n0.213087 0.384969 0.449647 O\n0.064678 0.736560 0.949647 O\n0.786913 0.171883 0.736560 O\n0.564678 0.449647 0.236560 O\n0.786913 0.615031 0.550353 O\n0.935322 0.263440 0.050353 O\n0.213087 0.828117 0.263440 O\n0.435322 0.550353 0.763440 O\n",
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{
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"structure_string": "Rb4 Ge2 S12 O42\n1.0\n4.952361 -8.577740 0.000000\n4.952361 8.577740 0.000000\n0.000000 0.000000 11.406481\nRb Ge S O\n4 2 12 42\ndirect\n0.666667 0.333333 0.560601 Rb\n0.333333 0.666667 0.439399 Rb\n0.333333 0.666667 0.877893 Rb\n0.666667 0.333333 0.122107 Rb\n0.000000 0.000000 0.757470 Ge\n0.000000 0.000000 0.242530 Ge\n0.081889 0.334281 0.660303 S\n0.252392 0.918111 0.660303 S\n0.665719 0.747608 0.660303 S\n0.918111 0.665719 0.339697 S\n0.747608 0.081889 0.339697 S\n0.334281 0.252392 0.339697 S\n0.804451 0.655958 0.845979 S\n0.851507 0.195549 0.845979 S\n0.344042 0.148493 0.845979 S\n0.195549 0.344042 0.154021 S\n0.148493 0.804451 0.154021 S\n0.655958 0.851507 0.154021 S\n0.659945 0.678378 0.794834 O\n0.018432 0.340055 0.794834 O\n0.321622 0.981568 0.794834 O\n0.340055 0.321622 0.205166 O\n0.981568 0.659945 0.205166 O\n0.678378 0.018432 0.205166 O\n0.937018 0.825071 0.858919 O\n0.888054 0.062982 0.858919 O\n0.174929 0.111946 0.858919 O\n0.062982 0.174929 0.141081 O\n0.111946 0.937018 0.141081 O\n0.825071 0.888054 0.141081 O\n0.061157 0.171642 0.652782 O\n0.110484 0.938843 0.652782 O\n0.828358 0.889516 0.652782 O\n0.938843 0.828358 0.347218 O\n0.889516 0.061157 0.347218 O\n0.171642 0.110484 0.347218 O\n0.839105 0.571153 0.760881 O\n0.732048 0.160895 0.760881 O\n0.428847 0.267952 0.760881 O\n0.160895 0.428847 0.239119 O\n0.267952 0.839105 0.239119 O\n0.571153 0.732048 0.239119 O\n0.749642 0.591365 0.960044 O\n0.841723 0.250358 0.960044 O\n0.408635 0.158277 0.960044 O\n0.250358 0.408635 0.039956 O\n0.158277 0.749642 0.039956 O\n0.591365 0.841723 0.039956 O\n0.242936 0.453039 0.668361 O\n0.210102 0.757064 0.668361 O\n0.546961 0.789898 0.668361 O\n0.757064 0.546961 0.331639 O\n0.789898 0.242936 0.331639 O\n0.453039 0.210102 0.331639 O\n0.984846 0.351979 0.575793 O\n0.367133 0.015154 0.575793 O\n0.648021 0.632867 0.575793 O\n0.015154 0.648021 0.424207 O\n0.632867 0.984846 0.424207 O\n0.351979 0.367133 0.424207 O\n",
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