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{
"id": "mp-1178282",
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"structure_string": "Fe10 O16 F4\n1.0\n4.639421 0.000000 0.000000\n0.095917 7.608580 0.000000\n0.256256 3.228231 9.191744\nFe O F\n10 16 4\ndirect\n0.485700 0.693888 0.909187 Fe\n0.533398 0.905470 0.308438 Fe\n0.490834 0.114252 0.702918 Fe\n0.473701 0.289555 0.093523 Fe\n0.486889 0.497182 0.488119 Fe\n0.999705 0.401036 0.804963 Fe\n0.042106 0.806273 0.598974 Fe\n0.014670 0.195954 0.409615 Fe\n0.992821 0.598330 0.197786 Fe\n0.982390 0.001182 0.989281 Fe\n0.183332 0.227600 0.974783 O\n0.213598 0.041761 0.586399 O\n0.179703 0.439377 0.371064 O\n0.194262 0.641738 0.778279 O\n0.308231 0.937702 0.879026 O\n0.298959 0.355999 0.669164 O\n0.289358 0.527847 0.083034 O\n0.311713 0.136018 0.279727 O\n0.321421 0.737111 0.473768 O\n0.692298 0.266610 0.519781 O\n0.696082 0.661297 0.319417 O\n0.694951 0.058268 0.123794 O\n0.683736 0.457683 0.926570 O\n0.831316 0.961604 0.430837 O\n0.794322 0.165634 0.815228 O\n0.807079 0.759838 0.023668 O\n0.199762 0.840329 0.178751 F\n0.702624 0.857496 0.722568 F\n0.802810 0.569891 0.619198 F\n0.792227 0.353075 0.222138 F\n",
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{
"id": "mp-777744",
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"structure_string": "Ba8 Y4 F28\n1.0\n13.228544 0.000000 0.000000\n0.000000 5.931840 0.000000\n0.000000 0.102163 8.923638\nBa Y F\n8 4 28\ndirect\n0.220342 0.734469 0.052633 Ba\n0.562518 0.737829 0.176600 Ba\n0.062518 0.262171 0.323400 Ba\n0.720342 0.265531 0.447367 Ba\n0.279658 0.734469 0.552633 Ba\n0.937482 0.737829 0.676600 Ba\n0.437482 0.262171 0.823400 Ba\n0.779658 0.265531 0.947367 Ba\n0.874361 0.779046 0.215782 Y\n0.374361 0.220954 0.284218 Y\n0.625639 0.779046 0.715782 Y\n0.125639 0.220954 0.784218 Y\n0.139858 0.294112 0.027280 F\n0.394395 0.008360 0.076209 F\n0.395203 0.478732 0.092130 F\n0.924704 0.118821 0.130992 F\n0.746558 0.519842 0.196604 F\n0.731713 0.991363 0.204816 F\n0.038549 0.700213 0.211841 F\n0.538549 0.299787 0.288159 F\n0.231713 0.008637 0.295184 F\n0.246558 0.480158 0.303396 F\n0.424704 0.881179 0.369008 F\n0.895203 0.521268 0.407870 F\n0.894395 0.991640 0.423791 F\n0.639858 0.705888 0.472720 F\n0.360142 0.294112 0.527280 F\n0.105605 0.008360 0.576209 F\n0.104797 0.478732 0.592130 F\n0.575296 0.118821 0.630992 F\n0.753442 0.519842 0.696604 F\n0.768287 0.991363 0.704816 F\n0.461451 0.700213 0.711841 F\n0.961451 0.299787 0.788159 F\n0.268287 0.008637 0.795184 F\n0.253442 0.480158 0.803396 F\n0.075296 0.881179 0.869008 F\n0.604797 0.521268 0.907870 F\n0.605605 0.991640 0.923791 F\n0.860142 0.705888 0.972720 F\n",
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"formula_full": "Ba8 Y4 F28",
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"spacegroup": 14
},
{
"id": "mp-4690",
"created_at": "2022-09-04T14:48:27.874789Z",
"structure_string": "K3 Ta1 O8\n1.0\n-3.451477 3.451477 4.038131\n3.451477 -3.451477 4.038131\n3.451477 3.451477 -4.038131\nK Ta O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ta\n0.325048 0.325048 0.279556 O\n0.674952 0.954508 0.000000 O\n0.954508 0.674952 0.000000 O\n0.045492 0.045492 0.720444 O\n0.231288 0.231288 0.424056 O\n0.768712 0.192768 0.000000 O\n0.192768 0.768712 0.000000 O\n0.807232 0.807232 0.575944 O\n",
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],
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"density": 3.678331616607994,
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"volume": 192.42006736504075,
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"formula_full": "K3 Ta1 O8",
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"formula_anonymous": "AB3C8",
"energy": -75.92247369,
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{
"id": "mp-1203221",
"created_at": "2022-09-04T14:48:27.875345Z",
"structure_string": "As4 Br4 Kr8 O4 F48\n1.0\n14.108499 0.000000 0.000000\n0.000000 6.014628 0.000000\n0.000000 5.960185 14.563175\nAs Br Kr O F\n4 4 8 4 48\ndirect\n0.231570 0.710600 0.294305 As\n0.731570 0.289400 0.205695 As\n0.768430 0.289400 0.705695 As\n0.268430 0.710600 0.794305 As\n0.397189 0.167075 0.097113 Br\n0.897189 0.832925 0.402887 Br\n0.602811 0.832925 0.902887 Br\n0.102811 0.167075 0.597113 Br\n0.542549 0.697807 0.302173 Kr\n0.042549 0.302193 0.197827 Kr\n0.457451 0.302193 0.697827 Kr\n0.957451 0.697807 0.802173 Kr\n0.162985 0.042137 0.966219 Kr\n0.662985 0.957863 0.533781 Kr\n0.837015 0.957863 0.033781 Kr\n0.337015 0.042137 0.466219 Kr\n0.466897 0.236194 0.011546 O\n0.966897 0.763806 0.488454 O\n0.533103 0.763806 0.988454 O\n0.033103 0.236194 0.511546 O\n0.455275 0.294985 0.168969 F\n0.955275 0.705015 0.331031 F\n0.544725 0.705015 0.831031 F\n0.044725 0.294985 0.668969 F\n0.316339 0.414095 0.061192 F\n0.816339 0.585905 0.438808 F\n0.683661 0.585905 0.938808 F\n0.183661 0.414095 0.561192 F\n0.489990 0.832297 0.174773 F\n0.989990 0.167703 0.325227 F\n0.510010 0.167703 0.825227 F\n0.010010 0.832297 0.674773 F\n0.592562 0.566843 0.422640 F\n0.092562 0.433157 0.077360 F\n0.407438 0.433157 0.577360 F\n0.907438 0.566843 0.922640 F\n0.289039 0.000574 0.239597 F\n0.789039 0.999426 0.260403 F\n0.710961 0.999426 0.760403 F\n0.210961 0.000574 0.739597 F\n0.286264 0.980559 0.032532 F\n0.786264 0.019441 0.467468 F\n0.713736 0.019441 0.967468 F\n0.213736 0.980559 0.532532 F\n0.164382 0.833188 0.360554 F\n0.664382 0.166812 0.139446 F\n0.835618 0.166812 0.639446 F\n0.335618 0.833188 0.860554 F\n0.143440 0.801578 0.207226 F\n0.643440 0.198422 0.292774 F\n0.856560 0.198422 0.792774 F\n0.356560 0.801578 0.707226 F\n0.321836 0.629940 0.379754 F\n0.821836 0.370060 0.120246 F\n0.678164 0.370060 0.620246 F\n0.178164 0.629940 0.879754 F\n0.301867 0.599352 0.226406 F\n0.801867 0.400648 0.273594 F\n0.698133 0.400648 0.773594 F\n0.198133 0.599352 0.726406 F\n0.176343 0.428171 0.347687 F\n0.676343 0.571829 0.152313 F\n0.823657 0.571829 0.652313 F\n0.323657 0.428171 0.847687 F\n0.045325 0.094520 0.902933 F\n0.545325 0.905480 0.597067 F\n0.954675 0.905480 0.097067 F\n0.454675 0.094520 0.402933 F\n",
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],
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"formula_full": "As4 Br4 Kr8 O4 F48",
"formula_reduced": "AsBrKr2OF12",
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{
"id": "mp-1277588",
"created_at": "2022-09-04T14:48:27.875998Z",
"structure_string": "Li10 Co6 Ni4 O20\n1.0\n5.108100 0.252155 -0.013267\n-1.950425 9.968727 -0.201948\n-1.812589 -2.664686 7.008431\nLi Co Ni O\n10 6 4 20\ndirect\n0.500296 0.249918 0.500252 Li\n0.500045 0.750185 0.498040 Li\n0.198098 0.454049 0.413220 Li\n0.191285 0.953058 0.413634 Li\n0.798795 0.047807 0.588171 Li\n0.806385 0.545616 0.584955 Li\n0.387841 0.148884 0.785874 Li\n0.386825 0.650534 0.793342 Li\n0.611502 0.350452 0.214554 Li\n0.613126 0.851598 0.206513 Li\n0.002980 0.750881 0.999914 Co\n0.689322 0.450625 0.888890 Co\n0.312805 0.048810 0.112009 Co\n0.999933 0.249870 0.000915 Co\n0.684391 0.951027 0.887063 Co\n0.313117 0.548453 0.114167 Co\n0.098000 0.345293 0.694675 Ni\n0.902345 0.154703 0.306006 Ni\n0.102739 0.849052 0.693496 Ni\n0.895998 0.651306 0.305273 Ni\n0.056847 0.059181 0.870915 O\n0.044048 0.558784 0.868682 O\n0.943713 0.445840 0.132988 O\n0.960928 0.942138 0.130847 O\n0.338856 0.354038 0.938303 O\n0.356872 0.857683 0.950170 O\n0.660884 0.146626 0.062234 O\n0.652617 0.642795 0.060182 O\n0.136928 0.150854 0.534496 O\n0.136972 0.654859 0.535787 O\n0.862924 0.348353 0.466486 O\n0.849930 0.836133 0.443393 O\n0.211175 0.237502 0.235084 O\n0.216619 0.742020 0.220107 O\n0.788570 0.263090 0.766316 O\n0.780472 0.756402 0.780566 O\n0.431757 0.445823 0.667563 O\n0.467842 0.953000 0.662271 O\n0.570695 0.057361 0.336210 O\n0.535522 0.545398 0.336434 O\n",
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"formula_full": "Li10 Co6 Ni4 O20",
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{
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"structure_string": "Eu4 Mg4 Pb4\n1.0\n8.140113 0.000000 0.000000\n0.000000 4.935536 0.000000\n0.000000 0.000000 9.015838\nEu Mg Pb\n4 4 4\ndirect\n0.019112 0.250000 0.315387 Eu\n0.519112 0.250000 0.184613 Eu\n0.980888 0.750000 0.684613 Eu\n0.480888 0.750000 0.815387 Eu\n0.153083 0.250000 0.933609 Mg\n0.653083 0.250000 0.566391 Mg\n0.846917 0.750000 0.066391 Mg\n0.346917 0.750000 0.433609 Mg\n0.271206 0.250000 0.613103 Pb\n0.771206 0.250000 0.886897 Pb\n0.728794 0.750000 0.386897 Pb\n0.228794 0.750000 0.113103 Pb\n",
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"volume": 362.2186914492387,
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"formula_full": "Eu4 Mg4 Pb4",
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{
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"structure_string": "Dy4 Fe34\n1.0\n0.000000 0.000000 -8.254430\n-4.245658 -7.367089 0.000000\n-4.245658 7.367089 0.000000\nDy Fe\n4 34\ndirect\n0.750000 0.000012 0.999988 Dy\n0.250000 0.999988 0.000012 Dy\n0.250000 0.666769 0.333231 Dy\n0.750000 0.333231 0.666769 Dy\n0.606772 0.666678 0.333322 Fe\n0.393228 0.333322 0.666678 Fe\n0.106772 0.333322 0.666678 Fe\n0.893228 0.666678 0.333322 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670522 0.038079 Fe\n0.750000 0.367462 0.329292 Fe\n0.750000 0.962068 0.632638 Fe\n0.750000 0.367362 0.037932 Fe\n0.750000 0.961921 0.329478 Fe\n0.750000 0.670708 0.632538 Fe\n0.250000 0.329478 0.961921 Fe\n0.250000 0.632538 0.670708 Fe\n0.250000 0.037932 0.367362 Fe\n0.250000 0.632638 0.962068 Fe\n0.250000 0.038079 0.670522 Fe\n0.250000 0.329292 0.367462 Fe\n0.485990 0.833969 0.667855 Fe\n0.485904 0.833880 0.166120 Fe\n0.485990 0.332145 0.166031 Fe\n0.514010 0.166031 0.332145 Fe\n0.514096 0.166120 0.833880 Fe\n0.514010 0.667855 0.833969 Fe\n0.985990 0.166031 0.332145 Fe\n0.985904 0.166120 0.833880 Fe\n0.985990 0.667855 0.833969 Fe\n0.014010 0.833969 0.667855 Fe\n0.014096 0.833880 0.166120 Fe\n0.014010 0.332145 0.166031 Fe\n",
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{
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