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{
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{
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{
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{
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"structure_string": "La3 U2 O10\n1.0\n2.778151 6.063296 0.000000\n-2.778151 6.063296 0.000000\n0.000000 5.791529 6.365979\nLa U O\n3 2 10\ndirect\n0.400267 0.400267 0.902250 La\n0.000000 0.000000 0.500000 La\n0.599733 0.599733 0.097750 La\n0.190137 0.190137 0.710354 U\n0.809863 0.809863 0.289646 U\n0.223261 0.776739 0.000000 O\n0.865090 0.350597 0.612964 O\n0.776739 0.223261 0.000000 O\n0.474903 0.944938 0.215657 O\n0.055062 0.525097 0.784343 O\n0.350597 0.865090 0.612964 O\n0.649403 0.134910 0.387036 O\n0.944938 0.474903 0.215657 O\n0.525097 0.055062 0.784343 O\n0.134910 0.649403 0.387036 O\n",
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{
"id": "mp-1377563",
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"structure_string": "Ca4 Sb4 O12\n1.0\n5.682461 0.000000 0.000000\n0.000000 5.900124 0.000000\n0.000000 0.000000 8.164977\nCa Sb O\n4 4 12\ndirect\n0.487580 0.554502 0.250000 Ca\n0.987580 0.945498 0.750000 Ca\n0.012420 0.054502 0.250000 Ca\n0.512420 0.445498 0.750000 Ca\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.388728 0.047561 0.750000 O\n0.888728 0.452439 0.250000 O\n0.111272 0.547561 0.750000 O\n0.611272 0.952439 0.250000 O\n0.193145 0.803354 0.442380 O\n0.693145 0.696646 0.557620 O\n0.306855 0.303354 0.057620 O\n0.806855 0.196646 0.942380 O\n0.193145 0.803354 0.057620 O\n0.693145 0.696646 0.942380 O\n0.806855 0.196646 0.557620 O\n0.306855 0.303354 0.442380 O\n",
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{
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{
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{
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"structure_string": "Sr1 V4 O10\n1.0\n-5.874776 -1.912268 -0.267778\n-5.884279 1.872615 -0.261750\n-0.110777 0.018254 -9.145690\nSr V O\n1 4 10\ndirect\n0.585948 0.586316 0.021386 Sr\n0.230534 0.232490 0.330144 V\n0.768792 0.766195 0.667722 V\n0.931062 0.935023 0.342003 V\n0.069158 0.067449 0.659426 V\n0.088791 0.090779 0.409896 O\n0.911427 0.911724 0.592823 O\n0.970381 0.975100 0.160628 O\n0.049950 0.047380 0.845744 O\n0.210478 0.212111 0.151440 O\n0.771996 0.767323 0.846968 O\n0.392957 0.396456 0.362520 O\n0.605118 0.603865 0.631632 O\n0.759694 0.762091 0.362480 O\n0.240235 0.238820 0.626399 O\n",
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{
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{
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"structure_string": "Pr6 Al24 Ru8\n1.0\n4.454835 -7.716000 0.000000\n4.454835 7.716000 0.000000\n0.000000 0.000000 9.709026\nPr Al Ru\n6 24 8\ndirect\n0.192182 0.384363 0.250000 Pr\n0.807818 0.615637 0.750000 Pr\n0.615637 0.807818 0.250000 Pr\n0.384363 0.192182 0.750000 Pr\n0.192182 0.807818 0.250000 Pr\n0.807818 0.192182 0.750000 Pr\n0.333333 0.666667 0.009349 Al\n0.666667 0.333333 0.990651 Al\n0.666667 0.333333 0.509349 Al\n0.333333 0.666667 0.490651 Al\n0.162277 0.324553 0.575869 Al\n0.837723 0.675447 0.424131 Al\n0.675447 0.837723 0.575869 Al\n0.837723 0.675447 0.075869 Al\n0.324553 0.162277 0.424131 Al\n0.162277 0.324553 0.924131 Al\n0.162277 0.837723 0.575869 Al\n0.324553 0.162277 0.075869 Al\n0.837723 0.162277 0.424131 Al\n0.675447 0.837723 0.924131 Al\n0.837723 0.162277 0.075869 Al\n0.162277 0.837723 0.924131 Al\n0.562694 0.125388 0.250000 Al\n0.437306 0.874612 0.750000 Al\n0.874612 0.437306 0.250000 Al\n0.125388 0.562694 0.750000 Al\n0.562694 0.437306 0.250000 Al\n0.437306 0.562694 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
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"structure_string": "Ni4 Te4 P8 O36\n1.0\n6.391092 -0.000013 0.000034\n-0.000226 7.845616 0.001194\n-0.000017 0.001495 14.048672\nNi Te P O\n4 4 8 36\ndirect\n0.499645 0.000312 0.000042 Ni\n0.500232 0.499925 0.499997 Ni\n0.000390 0.500333 0.500090 Ni\n0.000417 0.999872 0.000169 Ni\n0.750023 0.347913 0.874218 Te\n0.249962 0.652043 0.125763 Te\n0.249986 0.848073 0.625885 Te\n0.749987 0.151931 0.374121 Te\n0.250012 0.345121 0.941517 P\n0.749959 0.654940 0.058431 P\n0.749990 0.845007 0.558514 P\n0.249967 0.154978 0.441484 P\n0.750053 0.388028 0.683786 P\n0.249960 0.611942 0.316197 P\n0.250010 0.888595 0.816310 P\n0.749967 0.111377 0.183699 P\n0.047893 0.597405 0.369704 O\n0.547915 0.402516 0.630277 O\n0.952127 0.097153 0.130219 O\n0.452247 0.902843 0.869790 O\n0.952067 0.402571 0.630250 O\n0.452045 0.597447 0.369742 O\n0.047856 0.902871 0.869803 O\n0.547714 0.097170 0.130237 O\n0.249986 0.332985 0.482079 O\n0.750000 0.667008 0.517892 O\n0.749975 0.833008 0.017790 O\n0.249957 0.167078 0.982210 O\n0.750008 0.158636 0.951240 O\n0.249950 0.841348 0.048744 O\n0.249991 0.659013 0.548864 O\n0.749985 0.340974 0.451128 O\n0.750054 0.221111 0.753230 O\n0.249883 0.778875 0.246718 O\n0.249965 0.721510 0.746942 O\n0.750025 0.278444 0.253047 O\n0.439478 0.125369 0.373351 O\n0.939486 0.874563 0.626671 O\n0.560453 0.625633 0.126594 O\n0.060508 0.374358 0.873388 O\n0.560485 0.874567 0.626655 O\n0.060480 0.125358 0.373326 O\n0.439509 0.374290 0.873379 O\n0.939479 0.625565 0.126580 O\n0.749935 0.976511 0.276997 O\n0.250050 0.023454 0.722991 O\n0.249955 0.476990 0.222950 O\n0.750000 0.522979 0.777009 O\n0.750053 0.984654 0.480729 O\n0.249941 0.015348 0.519295 O\n0.250036 0.484824 0.019195 O\n0.749953 0.515181 0.980763 O\n",
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"elements": [
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],
"chemical_system": "Ni-O-P-Te",
"density": 3.698440446438634,
"density_atomic": 0.07381862653321498,
"volume": 704.4292537277485,
"volume_molar": 8.15802331040434,
"formula_full": "Ni4 Te4 P8 O36",
"formula_reduced": "NiTeP2O9",
"formula_anonymous": "ABC2D9",
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"band_gap": 1.0418,
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"total_magnetization": 8.0000462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.720000Z",
"spacegroup": 62
},
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
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Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 Bi\n0.770757 0.595833 0.121447 Bi\n0.229243 0.404167 0.878553 Bi\n0.532287 0.079766 0.944326 Bi\n0.467713 0.920234 0.055674 Bi\n0.967713 0.420234 0.444326 Bi\n0.420234 0.967713 0.555674 Bi\n0.032287 0.579766 0.555674 Bi\n0.579766 0.032287 0.444326 Bi\n0.079766 0.532287 0.055674 Bi\n0.920234 0.467713 0.944326 Bi\n0.748585 0.251415 0.560874 Bi\n0.251415 0.748585 0.439126 Bi\n0.751415 0.248585 0.060874 Bi\n0.248585 0.751415 0.939126 Bi\n0.532946 0.068678 0.797649 Bi\n0.467054 0.931322 0.202351 Bi\n0.967054 0.431322 0.297649 Bi\n0.431322 0.967054 0.702351 Bi\n0.032946 0.568678 0.702351 Bi\n0.568678 0.032946 0.297649 Bi\n0.068678 0.532946 0.202351 Bi\n0.931322 0.467054 0.797649 Bi\n0.925035 0.074965 0.515280 Bi\n0.074965 0.925035 0.484720 Bi\n0.574965 0.425035 0.015280 Bi\n0.425035 0.574965 0.984720 Bi\n0.745057 0.254943 0.690305 Bi\n0.254943 0.745057 0.309695 Bi\n0.754943 0.245057 0.190305 Bi\n0.245057 0.754943 0.809695 Bi\n0.200080 0.078143 0.870657 Bi\n0.799920 0.921857 0.129342 Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 Bi\n0.882858 0.117142 0.375311 Bi\n0.117142 0.882858 0.624689 Bi\n",
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],
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"volume": 7131.810251674337,
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"formula_full": "Ba84 Cd16 Bi72",
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"updated_at": "2021-11-28T01:34:29.653000Z",
"spacegroup": 64
}
]
}