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{
"id": "mp-1217807",
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"structure_string": "Ta2 Co1 Re2 Se8\n1.0\n1.740031 -3.013822 0.000000\n1.740031 3.013822 0.000000\n0.000000 0.000000 25.002968\nTa Co Re Se\n2 1 2 8\ndirect\n0.000000 0.000000 0.128715 Ta\n0.000000 0.000000 0.624812 Ta\n0.000000 0.000000 0.255362 Co\n0.000000 0.000000 0.371105 Re\n0.000000 0.000000 0.874871 Re\n0.666667 0.333333 0.305500 Se\n0.666667 0.333333 0.812775 Se\n0.333333 0.666667 0.196428 Se\n0.333333 0.666667 0.691394 Se\n0.333333 0.666667 0.062090 Se\n0.333333 0.666667 0.558120 Se\n0.666667 0.333333 0.432114 Se\n0.666667 0.333333 0.936714 Se\n",
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{
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"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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"formula_full": "Ba4 Li8 Ni4 O12",
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{
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"created_at": "2022-09-04T14:41:14.023114Z",
"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",
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"formula_full": "Cu4 Si4 Pb4 C4 Cl1 O28",
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{
"id": "mp-1522493",
"created_at": "2022-09-04T14:41:07.826357Z",
"structure_string": "Ba4 Sr4 Pr4 Hf4 O24\n1.0\n8.689982 0.000000 0.000000\n0.000000 8.740695 0.000000\n0.000000 0.000000 8.678024\nBa Sr Pr Hf O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.246711 0.251467 0.252625 Pr\n0.753289 0.748533 0.252625 Pr\n0.753289 0.251467 0.747375 Pr\n0.246711 0.748533 0.747375 Pr\n0.755226 0.747678 0.746953 Hf\n0.244774 0.252322 0.746953 Hf\n0.244774 0.747678 0.253047 Hf\n0.755226 0.252322 0.253047 Hf\n0.984574 0.202562 0.294133 O\n0.015426 0.797438 0.294133 O\n0.015426 0.202562 0.705867 O\n0.984574 0.797438 0.705867 O\n0.278352 0.983455 0.213369 O\n0.278352 0.016545 0.786631 O\n0.721648 0.016545 0.213369 O\n0.721648 0.983455 0.786631 O\n0.205831 0.287887 0.983551 O\n0.794169 0.287887 0.016449 O\n0.205831 0.712113 0.016449 O\n0.794169 0.712113 0.983551 O\n0.517159 0.285281 0.220776 O\n0.482841 0.714719 0.220776 O\n0.482841 0.285281 0.779224 O\n0.517159 0.714719 0.779224 O\n0.208334 0.516531 0.296758 O\n0.208334 0.483469 0.703242 O\n0.791666 0.483469 0.296758 O\n0.791666 0.516531 0.703242 O\n0.296547 0.210055 0.515695 O\n0.703453 0.210055 0.484305 O\n0.296547 0.789945 0.484305 O\n0.703453 0.789945 0.515695 O\n",
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"volume": 659.1521756389516,
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"formula_full": "Ba4 Sr4 Pr4 Hf4 O24",
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{
"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",
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{
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"structure_string": "Nd2 Fe17 N3\n1.0\n4.884498 -4.368717 0.000000\n4.884498 4.368717 0.000000\n0.977097 0.000000 6.479914\nNd Fe N\n2 17 3\ndirect\n0.655568 0.655568 0.655568 Nd\n0.344432 0.344432 0.344432 Nd\n0.906184 0.906184 0.906184 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.717390 0.282610 0.000000 Fe\n0.282610 0.000000 0.717390 Fe\n0.000000 0.717390 0.282610 Fe\n0.282610 0.717390 0.000000 Fe\n0.717390 0.000000 0.282610 Fe\n0.000000 0.282610 0.717390 Fe\n0.140469 0.659285 0.659285 Fe\n0.659285 0.659285 0.140469 Fe\n0.659285 0.140469 0.659285 Fe\n0.340715 0.859531 0.340715 Fe\n0.859531 0.340715 0.340715 Fe\n0.340715 0.340715 0.859531 Fe\n0.093816 0.093816 0.093816 Fe\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\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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{
"id": "mp-1219902",
"created_at": "2022-09-04T14:41:06.965170Z",
"structure_string": "Pr4 Fe1 As4 Ru3 O4\n1.0\n4.119980 0.000000 0.000000\n0.000000 4.119980 0.000000\n0.000000 0.000000 17.384638\nPr Fe As Ru O\n4 1 4 3 4\ndirect\n0.500000 0.000000 0.182784 Pr\n0.500000 0.000000 0.680262 Pr\n0.000000 0.500000 0.817216 Pr\n0.000000 0.500000 0.319738 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.914744 As\n0.500000 0.000000 0.423787 As\n0.000000 0.500000 0.085256 As\n0.000000 0.500000 0.576213 As\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.747986 O\n0.500000 0.500000 0.252014 O\n0.000000 0.000000 0.749240 O\n0.000000 0.000000 0.250760 O\n",
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