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{
"id": "mp-757822",
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"structure_string": "Li8 Co8 Si8 O32\n1.0\n5.110038 0.000000 0.000000\n0.000000 10.234586 0.000000\n0.000000 0.000000 13.245170\nLi Co Si O\n8 8 8 32\ndirect\n0.060855 0.038463 0.246350 Li\n0.559521 0.213557 0.999080 Li\n0.559521 0.286443 0.499080 Li\n0.060855 0.461537 0.746350 Li\n0.939145 0.538463 0.246350 Li\n0.440479 0.713557 0.999080 Li\n0.440479 0.786443 0.499080 Li\n0.939145 0.961537 0.746350 Li\n0.917800 0.033597 0.497612 Co\n0.557459 0.213767 0.249920 Co\n0.557459 0.286233 0.749920 Co\n0.917800 0.466403 0.997612 Co\n0.082200 0.533597 0.497612 Co\n0.442541 0.713767 0.249920 Co\n0.442541 0.786233 0.749920 Co\n0.082200 0.966403 0.997612 Co\n0.434945 0.033862 0.623769 Si\n0.055280 0.217602 0.872928 Si\n0.055280 0.282398 0.372928 Si\n0.434945 0.466138 0.123769 Si\n0.565055 0.533862 0.623769 Si\n0.944720 0.717602 0.872928 Si\n0.944720 0.782398 0.372928 Si\n0.565055 0.966138 0.123769 Si\n0.881204 0.992767 0.114397 O\n0.576098 0.974047 0.522180 O\n0.449846 0.041876 0.223688 O\n0.001121 0.059381 0.879402 O\n0.503542 0.190287 0.632116 O\n0.923542 0.213585 0.472987 O\n0.918245 0.281159 0.772226 O\n0.371272 0.248156 0.867746 O\n0.371272 0.251844 0.367746 O\n0.918245 0.218841 0.272226 O\n0.923542 0.286415 0.972987 O\n0.503542 0.309713 0.132116 O\n0.001121 0.440619 0.379402 O\n0.449846 0.458124 0.723688 O\n0.576098 0.525953 0.022180 O\n0.881204 0.507233 0.614397 O\n0.118796 0.492767 0.114397 O\n0.423902 0.474047 0.522180 O\n0.550154 0.541876 0.223688 O\n0.998879 0.559381 0.879402 O\n0.496458 0.690287 0.632116 O\n0.076458 0.713585 0.472987 O\n0.081755 0.781159 0.772226 O\n0.628728 0.748156 0.867746 O\n0.628728 0.751844 0.367746 O\n0.081755 0.718841 0.272226 O\n0.076458 0.786415 0.972987 O\n0.496458 0.809713 0.132116 O\n0.998879 0.940619 0.379402 O\n0.550154 0.958124 0.723688 O\n0.423902 0.025953 0.022180 O\n0.118796 0.007233 0.614397 O\n",
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"spacegroup": 29
},
{
"id": "mp-1517917",
"created_at": "2022-09-04T14:39:38.272126Z",
"structure_string": "Sm1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.249338 -4.249338\n4.249338 -0.000000 -4.249338\n4.249338 -4.249338 -0.000000\nSm Eu Sb O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Sb\n0.765651 0.234349 0.234349 O\n0.234349 0.765651 0.765651 O\n0.765651 0.234349 0.765651 O\n0.234349 0.765651 0.234349 O\n0.765651 0.765651 0.234349 O\n0.234349 0.234349 0.765651 O\n",
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"formula_full": "Sm1 Eu2 Sb1 O6",
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"spacegroup": 225
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{
"id": "mp-2983",
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"structure_string": "Ba12 P24 N48\n1.0\n10.341605 0.000000 0.000000\n0.000000 10.341605 0.000000\n0.000000 0.000000 10.341605\nBa P N\n12 24 48\ndirect\n0.367700 0.132300 0.867700 Ba\n0.132300 0.867700 0.367700 Ba\n0.867700 0.367700 0.132300 Ba\n0.632300 0.632300 0.632300 Ba\n0.632300 0.867700 0.132300 Ba\n0.867700 0.132300 0.632300 Ba\n0.132300 0.632300 0.867700 Ba\n0.367700 0.367700 0.367700 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.684398 0.333339 0.392552 P\n0.184398 0.166661 0.607448 P\n0.315602 0.833339 0.107448 P\n0.166661 0.607448 0.184398 P\n0.107448 0.315602 0.833339 P\n0.607448 0.184398 0.166661 P\n0.333339 0.392552 0.684398 P\n0.392552 0.684398 0.333339 P\n0.833339 0.107448 0.315602 P\n0.666661 0.892552 0.815602 P\n0.892552 0.815602 0.666661 P\n0.815602 0.666661 0.892552 P\n0.315602 0.666661 0.607448 P\n0.815602 0.833339 0.392552 P\n0.684398 0.166661 0.892552 P\n0.833339 0.392552 0.815602 P\n0.892552 0.684398 0.166661 P\n0.392552 0.815602 0.833339 P\n0.666661 0.607448 0.315602 P\n0.607448 0.315602 0.666661 P\n0.166661 0.892552 0.684398 P\n0.333339 0.107448 0.184398 P\n0.107448 0.184398 0.333339 P\n0.184398 0.333339 0.107448 P\n0.719636 0.488603 0.408663 N\n0.219636 0.011397 0.591337 N\n0.280364 0.988603 0.091337 N\n0.011397 0.591337 0.219636 N\n0.091337 0.280364 0.988603 N\n0.591337 0.219636 0.011397 N\n0.488603 0.408663 0.719636 N\n0.408663 0.719636 0.488603 N\n0.988603 0.091337 0.280364 N\n0.511397 0.908663 0.780364 N\n0.908663 0.780364 0.511397 N\n0.780364 0.511397 0.908663 N\n0.280364 0.511397 0.591337 N\n0.780364 0.988603 0.408663 N\n0.719636 0.011397 0.908663 N\n0.988603 0.408663 0.780364 N\n0.908663 0.719636 0.011397 N\n0.408663 0.780364 0.988603 N\n0.511397 0.591337 0.280364 N\n0.591337 0.280364 0.511397 N\n0.180660 0.750916 0.610669 N\n0.011397 0.908663 0.719636 N\n0.091337 0.219636 0.488603 N\n0.219636 0.488603 0.091337 N\n0.819340 0.249084 0.389331 N\n0.319340 0.250916 0.610669 N\n0.180660 0.749084 0.110669 N\n0.250916 0.610669 0.319340 N\n0.110669 0.180660 0.749084 N\n0.610669 0.319340 0.250916 N\n0.249084 0.389331 0.819340 N\n0.389331 0.819340 0.249084 N\n0.749084 0.110669 0.180660 N\n0.750916 0.889331 0.680660 N\n0.889331 0.680660 0.750916 N\n0.680660 0.750916 0.889331 N\n0.319340 0.249084 0.110669 N\n0.110669 0.319340 0.249084 N\n0.249084 0.110669 0.319340 N\n0.250916 0.889331 0.819340 N\n0.610669 0.180660 0.750916 N\n0.750916 0.610669 0.180660 N\n0.389331 0.680660 0.749084 N\n0.889331 0.819340 0.250916 N\n0.749084 0.389331 0.680660 N\n0.819340 0.250916 0.889331 N\n0.680660 0.749084 0.389331 N\n0.488603 0.091337 0.219636 N\n",
"nsites": 84,
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"elements": [
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],
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"volume": 1106.0221825264298,
"volume_molar": 7.9293110319721105,
"formula_full": "Ba12 P24 N48",
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{
"id": "mp-753407",
"created_at": "2022-09-04T14:39:38.314748Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000065 4.959359 -0.000178\n-4.800767 -2.479614 -0.056790\n-0.922608 -0.000425 12.705250\nLi Fe P O\n4 4 4 16\ndirect\n0.323985 0.644607 0.373975 Li\n0.323899 0.644062 0.874138 Li\n0.679379 0.355387 0.126025 Li\n0.679837 0.355939 0.625861 Li\n0.983231 0.998286 0.000254 Fe\n0.984884 0.001656 0.499748 Fe\n0.961461 0.000070 0.749989 Fe\n0.960401 0.999968 0.250017 Fe\n0.318543 0.625225 0.121885 P\n0.319618 0.625304 0.621979 P\n0.693313 0.374776 0.378113 P\n0.694313 0.374695 0.878019 P\n0.903103 0.704844 0.370291 O\n0.904417 0.705094 0.870929 O\n0.198267 0.295158 0.129722 O\n0.199336 0.294909 0.629080 O\n0.503782 0.735192 0.220936 O\n0.505369 0.734886 0.721018 O\n0.768585 0.264827 0.279064 O\n0.770471 0.265132 0.778979 O\n0.515046 0.728232 0.020262 O\n0.518030 0.729719 0.520601 O\n0.786828 0.271746 0.479738 O\n0.788337 0.270257 0.979397 O\n0.063475 0.718630 0.116790 O\n0.064114 0.717343 0.617264 O\n0.344855 0.281385 0.383200 O\n0.346783 0.282671 0.882725 O\n",
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],
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"formula_full": "Li4 Fe4 P4 O16",
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{
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"structure_string": "Mn1 Bi2 Te4\n1.0\n13.698856 -2.180688 0.000000\n13.698856 2.180688 0.000000\n13.351718 0.000000 3.761076\nMn Bi Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.576691 0.576691 0.576691 Bi\n0.423309 0.423309 0.423309 Bi\n0.867045 0.867045 0.867045 Te\n0.132955 0.132955 0.132955 Te\n0.703980 0.703980 0.703980 Te\n0.296020 0.296020 0.296020 Te\n",
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{
"id": "mp-1203931",
"created_at": "2022-09-04T14:40:03.373138Z",
"structure_string": "Tl4 Cu2 H24 Se4 O28\n1.0\n12.840654 0.000000 0.000000\n0.000000 6.409580 0.000000\n0.000000 2.300415 9.224108\nTl Cu H Se O\n4 2 24 4 28\ndirect\n0.140731 0.654927 0.620679 Tl\n0.640731 0.345073 0.879321 Tl\n0.859269 0.345073 0.379321 Tl\n0.359269 0.654927 0.120679 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.413164 0.688669 0.692160 H\n0.913164 0.311331 0.807840 H\n0.586836 0.311331 0.307840 H\n0.086836 0.688669 0.192160 H\n0.376969 0.910832 0.730269 H\n0.876969 0.089168 0.769731 H\n0.623031 0.089168 0.269731 H\n0.123031 0.910832 0.230269 H\n0.399697 0.071587 0.218576 H\n0.899697 0.928413 0.281424 H\n0.600303 0.928413 0.781424 H\n0.100303 0.071587 0.718576 H\n0.312991 0.991182 0.336527 H\n0.812991 0.008818 0.163473 H\n0.687009 0.008818 0.663473 H\n0.187009 0.991182 0.836527 H\n0.558327 0.680305 0.400297 H\n0.058327 0.319695 0.099703 H\n0.441673 0.319695 0.599703 H\n0.941673 0.680305 0.900297 H\n0.634475 0.690079 0.533002 H\n0.134475 0.309921 0.966998 H\n0.365525 0.309921 0.466998 H\n0.865525 0.690079 0.033002 H\n0.358002 0.266663 0.892813 Se\n0.858002 0.733337 0.607187 Se\n0.641998 0.733337 0.107187 Se\n0.141998 0.266663 0.392813 Se\n0.250533 0.412265 0.899577 O\n0.750533 0.587735 0.600423 O\n0.749467 0.587735 0.100423 O\n0.249467 0.412265 0.399577 O\n0.427655 0.239538 0.044453 O\n0.927655 0.760462 0.455547 O\n0.572345 0.760462 0.955547 O\n0.072345 0.239538 0.544453 O\n0.433368 0.402828 0.755341 O\n0.933368 0.597172 0.744659 O\n0.566632 0.597172 0.244659 O\n0.066632 0.402828 0.255341 O\n0.325382 0.024629 0.865883 O\n0.825382 0.975371 0.634117 O\n0.674618 0.975371 0.134117 O\n0.174618 0.024629 0.365883 O\n0.393688 0.841666 0.649592 O\n0.893688 0.158334 0.850408 O\n0.606312 0.158334 0.350408 O\n0.106312 0.841666 0.149592 O\n0.385678 0.964065 0.310136 O\n0.885678 0.035935 0.189864 O\n0.614322 0.035935 0.689864 O\n0.114322 0.964065 0.810136 O\n0.562102 0.721381 0.495495 O\n0.062102 0.278619 0.004505 O\n0.437898 0.278619 0.504505 O\n0.937898 0.721381 0.995495 O\n",
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"formula_full": "Tl4 Cu2 H24 Se4 O28",
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{
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"structure_string": "Zn1 S1\n1.0\n0.000000 2.725135 2.725135\n2.725135 0.000000 2.725135\n2.725135 2.725135 0.000000\nZn S\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 S\n",
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{
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"structure_string": "Ba2 H2 Cl2\n1.0\n4.435320 0.000000 0.000000\n0.000000 4.435320 0.000000\n0.000000 0.000000 7.314739\nBa H Cl\n2 2 2\ndirect\n0.000000 0.500000 0.792142 Ba\n0.500000 0.000000 0.207858 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.000000 0.653016 Cl\n0.000000 0.500000 0.346984 Cl\n",
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{
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{
"id": "mp-558380",
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"structure_string": "Cr4 F10\n1.0\n3.811707 4.012159 0.000000\n-3.811707 4.012159 0.000000\n0.000000 3.772736 6.264226\nCr F\n4 10\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.323983 0.314465 0.459273 F\n0.685535 0.676017 0.040727 F\n0.676017 0.685535 0.540727 F\n0.314465 0.323983 0.959273 F\n0.815661 0.184339 0.250000 F\n0.184339 0.815661 0.750000 F\n0.089882 0.641210 0.178372 F\n0.358790 0.910118 0.321628 F\n0.910118 0.358790 0.821628 F\n0.641210 0.089882 0.678372 F\n",
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{
"id": "mp-1213256",
"created_at": "2022-09-04T14:39:32.932073Z",
"structure_string": "Cs4 Eu4 Cl12\n1.0\n7.881300 0.000000 0.000000\n0.000000 8.193683 0.000000\n0.000000 0.000000 11.191178\nCs Eu Cl\n4 4 12\ndirect\n0.017502 0.441873 0.250000 Cs\n0.982498 0.558127 0.750000 Cs\n0.517502 0.058127 0.750000 Cs\n0.482498 0.941873 0.250000 Cs\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Eu\n0.294753 0.208018 0.041160 Cl\n0.705247 0.791982 0.958840 Cl\n0.794753 0.291982 0.958840 Cl\n0.705247 0.791982 0.541160 Cl\n0.205247 0.708018 0.041160 Cl\n0.294753 0.208018 0.458840 Cl\n0.205247 0.708018 0.458840 Cl\n0.794753 0.291982 0.541160 Cl\n0.580576 0.520054 0.250000 Cl\n0.419424 0.479946 0.750000 Cl\n0.080576 0.979946 0.750000 Cl\n0.919424 0.020054 0.250000 Cl\n",
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{
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"structure_string": "Na2 Li1 Tb1 Cl6\n1.0\n0.000000 5.144767 5.144767\n5.144767 0.000000 5.144767\n5.144767 5.144767 0.000000\nNa Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.744915 0.255085 0.255085 Cl\n0.255085 0.255085 0.744915 Cl\n0.255085 0.744915 0.744915 Cl\n0.255085 0.744915 0.255085 Cl\n0.744915 0.255085 0.744915 Cl\n0.744915 0.744915 0.255085 Cl\n",
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]
}