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{
"id": "mp-3564",
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"structure_string": "Ba6 Sc12 O24\n1.0\n2.938670 4.963328 0.000000\n-2.938670 4.963328 0.000000\n0.000000 0.013130 20.740125\nBa Sc O\n6 12 24\ndirect\n0.942266 0.726576 0.137617 Ba\n0.273424 0.057734 0.362383 Ba\n0.057734 0.273424 0.862383 Ba\n0.726576 0.942266 0.637617 Ba\n0.607382 0.392618 0.250000 Ba\n0.392618 0.607382 0.750000 Ba\n0.958176 0.715845 0.447304 Sc\n0.284155 0.041824 0.052696 Sc\n0.041824 0.284155 0.552696 Sc\n0.715845 0.958176 0.947304 Sc\n0.616597 0.386965 0.070596 Sc\n0.613035 0.383403 0.429404 Sc\n0.383403 0.613035 0.929404 Sc\n0.386965 0.616597 0.570596 Sc\n0.939720 0.723311 0.304696 Sc\n0.276689 0.060280 0.195304 Sc\n0.060280 0.276689 0.695304 Sc\n0.723311 0.939720 0.804696 Sc\n0.817411 0.522222 0.375371 O\n0.477778 0.182589 0.124629 O\n0.182589 0.477778 0.624629 O\n0.522222 0.817411 0.875371 O\n0.073151 0.926849 0.250000 O\n0.926849 0.073151 0.750000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.130298 0.396888 0.248537 O\n0.603112 0.869702 0.251463 O\n0.869702 0.603112 0.751463 O\n0.396888 0.130298 0.748537 O\n0.270438 0.594261 0.376396 O\n0.405739 0.729562 0.123604 O\n0.729562 0.405739 0.623604 O\n0.594261 0.270438 0.876396 O\n0.292638 0.402544 0.496653 O\n0.597456 0.707362 0.003347 O\n0.250142 0.964117 0.618939 O\n0.035883 0.749858 0.881061 O\n0.749858 0.035883 0.381061 O\n0.964117 0.250142 0.118939 O\n0.402544 0.292638 0.996653 O\n0.707362 0.597456 0.503347 O\n",
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{
"id": "mp-555976",
"created_at": "2022-09-04T14:39:05.417643Z",
"structure_string": "Na8 Ti4 Si4 O20\n1.0\n4.867547 0.000000 0.000000\n0.000000 9.238200 0.000000\n0.000000 0.000000 9.963006\nNa Ti Si O\n8 4 4 20\ndirect\n0.005160 0.251347 0.503837 Na\n0.006529 0.500000 0.753442 Na\n0.993471 0.500000 0.253442 Na\n0.405893 0.000000 0.005403 Na\n0.994840 0.251347 0.003837 Na\n0.994840 0.748653 0.003837 Na\n0.594107 0.000000 0.505403 Na\n0.005160 0.748653 0.503837 Na\n0.532858 0.500000 0.998907 Ti\n0.973678 0.000000 0.785144 Ti\n0.026322 0.000000 0.285144 Ti\n0.467142 0.500000 0.498907 Ti\n0.504411 0.749963 0.749365 Si\n0.495589 0.250037 0.249365 Si\n0.504411 0.250037 0.749365 Si\n0.495589 0.749963 0.249365 Si\n0.639221 0.647526 0.134017 O\n0.251242 0.147453 0.184048 O\n0.740527 0.149181 0.314676 O\n0.821770 0.500000 0.498102 O\n0.646711 0.353425 0.864199 O\n0.353289 0.353425 0.364199 O\n0.639221 0.352474 0.134017 O\n0.251242 0.852547 0.184048 O\n0.646711 0.646575 0.864199 O\n0.353289 0.646575 0.364199 O\n0.850769 0.000000 0.947118 O\n0.259473 0.850819 0.814676 O\n0.360779 0.647526 0.634017 O\n0.259473 0.149181 0.814676 O\n0.748758 0.147453 0.684048 O\n0.740527 0.850819 0.314676 O\n0.149231 0.000000 0.447118 O\n0.748758 0.852547 0.684048 O\n0.178230 0.500000 0.998102 O\n0.360779 0.352474 0.634017 O\n",
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"elements": [
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"density": 2.9937805366007146,
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"volume": 448.0102039685064,
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"formula_full": "Na8 Ti4 Si4 O20",
"formula_reduced": "Na2TiSiO5",
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"energy": -270.72414368,
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"spacegroup": 26
},
{
"id": "mp-1205368",
"created_at": "2022-09-04T14:39:24.273353Z",
"structure_string": "Zn4 W4 O16\n1.0\n3.876119 -5.505280 0.000000\n3.876119 5.505280 0.000000\n0.000000 0.000000 5.394438\nZn W O\n4 4 16\ndirect\n0.109942 0.390058 0.750000 Zn\n0.390058 0.109942 0.250000 Zn\n0.890058 0.609942 0.250000 Zn\n0.609942 0.890058 0.750000 Zn\n0.891749 0.108251 0.265474 W\n0.108251 0.891749 0.734526 W\n0.608251 0.391749 0.765474 W\n0.391749 0.608251 0.234526 W\n0.420404 0.079596 0.750000 O\n0.079596 0.420404 0.250000 O\n0.579596 0.920404 0.250000 O\n0.920404 0.579596 0.750000 O\n0.779336 0.220664 0.535466 O\n0.220664 0.779336 0.464534 O\n0.720664 0.279336 0.035466 O\n0.279336 0.720664 0.964534 O\n0.348263 0.348263 0.000000 O\n0.848263 0.848263 0.500000 O\n0.651737 0.651737 0.000000 O\n0.151737 0.151737 0.500000 O\n0.920225 0.079775 0.883226 O\n0.079775 0.920225 0.116774 O\n0.579775 0.420225 0.383226 O\n0.420225 0.579775 0.616774 O\n",
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"formula_full": "Zn4 W4 O16",
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"updated_at": "2021-11-28T01:34:23.410000Z",
"spacegroup": 64
},
{
"id": "mp-542933",
"created_at": "2022-09-04T14:39:19.678009Z",
"structure_string": "Tb2 Mg4 Cu18\n1.0\n2.503092 -4.335483 0.000000\n2.503092 4.335483 0.000000\n0.000000 0.000000 16.153908\nTb Mg Cu\n2 4 18\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.333333 0.666667 0.532128 Mg\n0.666667 0.333333 0.032128 Mg\n0.666667 0.333333 0.467872 Mg\n0.333333 0.666667 0.967872 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.167908 0.335816 0.123193 Cu\n0.832092 0.167908 0.623193 Cu\n0.335816 0.167908 0.623193 Cu\n0.664184 0.832092 0.123193 Cu\n0.167908 0.832092 0.123193 Cu\n0.832092 0.664184 0.876807 Cu\n0.832092 0.167908 0.876807 Cu\n0.832092 0.664184 0.623193 Cu\n0.335816 0.167908 0.876807 Cu\n0.664184 0.832092 0.376807 Cu\n0.167908 0.335816 0.376807 Cu\n0.167908 0.832092 0.376807 Cu\n",
"nsites": 24,
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"volume": 350.6080639877327,
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"formula_full": "Tb2 Mg4 Cu18",
"formula_reduced": "TbMg2Cu9",
"formula_anonymous": "AB2C9",
"energy": -93.68032185,
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"updated_at": "2021-11-28T01:34:23.414000Z",
"spacegroup": 194
},
{
"id": "mp-770627",
"created_at": "2022-09-04T14:39:34.731178Z",
"structure_string": "Li4 Mn2 Fe2 O8\n1.0\n-3.019296 3.046186 4.138768\n3.019296 -3.046186 4.138768\n3.019296 3.046186 -4.138768\nLi Mn Fe O\n4 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.757746 0.762518 0.504772 O\n0.221337 0.235717 0.985620 O\n0.757746 0.252974 0.995228 O\n0.750098 0.235717 0.514380 O\n0.249902 0.764283 0.485620 O\n0.242254 0.747026 0.004772 O\n0.778663 0.764283 0.014380 O\n0.242254 0.237482 0.495228 O\n",
"nsites": 16,
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"volume": 152.26257963798085,
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"formula_full": "Li4 Mn2 Fe2 O8",
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"spacegroup": 74
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{
"id": "mp-12041",
"created_at": "2022-09-04T14:39:47.036423Z",
"structure_string": "Dy2 Sb2 Pd2\n1.0\n2.302081 -3.987322 0.000000\n2.302081 3.987322 0.000000\n0.000000 0.000000 7.427888\nDy Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.495759 Dy\n0.000000 0.000000 0.995759 Dy\n0.333333 0.666667 0.722659 Sb\n0.666667 0.333333 0.222659 Sb\n0.666667 0.333333 0.830603 Pd\n0.333333 0.666667 0.330603 Pd\n",
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{
"id": "mp-770834",
"created_at": "2022-09-04T14:39:35.716735Z",
"structure_string": "Li20 Fe4 O16\n1.0\n6.824551 0.000000 0.000000\n0.000000 5.535905 0.000000\n0.000000 3.134378 10.776929\nLi Fe O\n20 4 16\ndirect\n0.284943 0.617464 0.786226 Li\n0.529055 0.638893 0.578025 Li\n0.252552 0.320627 0.163006 Li\n0.478832 0.365729 0.936828 Li\n0.978832 0.634271 0.563172 Li\n0.971443 0.096086 0.297944 Li\n0.029055 0.361107 0.921975 Li\n0.784943 0.382536 0.713774 Li\n0.471443 0.903914 0.202056 Li\n0.752552 0.679373 0.336994 Li\n0.247448 0.320627 0.663006 Li\n0.528557 0.096086 0.797944 Li\n0.215057 0.617464 0.286226 Li\n0.970945 0.638893 0.078025 Li\n0.028557 0.903914 0.702056 Li\n0.021168 0.365729 0.436828 Li\n0.521168 0.634271 0.063172 Li\n0.747448 0.679373 0.836994 Li\n0.470945 0.361107 0.421975 Li\n0.715057 0.382536 0.213774 Li\n0.256327 0.890218 0.439357 Fe\n0.756327 0.109782 0.060643 Fe\n0.243673 0.890218 0.939357 Fe\n0.743673 0.109782 0.560643 Fe\n0.241223 0.729907 0.613934 O\n0.770829 0.758943 0.645754 O\n0.524757 0.256339 0.115040 O\n0.965713 0.271614 0.120156 O\n0.270829 0.241057 0.854246 O\n0.741223 0.270093 0.886066 O\n0.465713 0.728386 0.379844 O\n0.024757 0.743661 0.384960 O\n0.975243 0.256339 0.615040 O\n0.534287 0.271614 0.620156 O\n0.258777 0.729907 0.113934 O\n0.729171 0.758943 0.145754 O\n0.034287 0.728386 0.879844 O\n0.475243 0.743661 0.884960 O\n0.229171 0.241057 0.354246 O\n0.758777 0.270093 0.386066 O\n",
"nsites": 40,
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"formula_full": "Li20 Fe4 O16",
"formula_reduced": "Li5FeO4",
"formula_anonymous": "AB4C5",
"energy": -231.07079744,
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"spacegroup": 14
},
{
"id": "mp-758273",
"created_at": "2022-09-04T14:39:10.558691Z",
"structure_string": "Li8 Mn12 O24\n1.0\n5.752436 0.000000 0.000000\n-0.193430 7.283171 0.000000\n-0.547049 -1.036456 10.402368\nLi Mn O\n8 12 24\ndirect\n0.877641 0.642992 0.217295 Li\n0.880513 0.644567 0.718815 Li\n0.880843 0.350633 0.026964 Li\n0.126571 0.308136 0.300485 Li\n0.875623 0.352483 0.537174 Li\n0.124480 0.015094 0.124268 Li\n0.117291 0.029057 0.619195 Li\n0.359365 0.025765 0.853855 Li\n0.617835 0.991090 0.117817 Mn\n0.617743 0.991166 0.612422 Mn\n0.383342 0.671118 0.222783 Mn\n0.118023 0.667312 0.460421 Mn\n0.381956 0.665713 0.721246 Mn\n0.113091 0.665863 0.960048 Mn\n0.365088 0.335632 0.031989 Mn\n0.630316 0.337210 0.297631 Mn\n0.363739 0.326569 0.537323 Mn\n0.633840 0.341674 0.795814 Mn\n0.879905 0.996207 0.375305 Mn\n0.877626 0.003569 0.874150 Mn\n0.858465 0.868561 0.024394 O\n0.351005 0.818571 0.071504 O\n0.648307 0.834356 0.269953 O\n0.862852 0.864866 0.524813 O\n0.139914 0.801057 0.309125 O\n0.350449 0.817770 0.571806 O\n0.634876 0.843148 0.773008 O\n0.143914 0.806291 0.810261 O\n0.142624 0.513795 0.107851 O\n0.605343 0.483091 0.145846 O\n0.387064 0.496574 0.361511 O\n0.892540 0.486569 0.368387 O\n0.143830 0.516624 0.607004 O\n0.605869 0.483178 0.646605 O\n0.397000 0.501655 0.863606 O\n0.887363 0.490772 0.871148 O\n0.404288 0.174708 0.193670 O\n0.857218 0.149368 0.226084 O\n0.106855 0.175535 0.465503 O\n0.611304 0.193375 0.452859 O\n0.408321 0.165004 0.696851 O\n0.851798 0.148949 0.722882 O\n0.124739 0.159391 0.967220 O\n0.610166 0.192469 0.948114 O\n",
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"volume": 435.8173502363116,
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"formula_full": "Li8 Mn12 O24",
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{
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{
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{
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{
"id": "mp-685218",
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"structure_string": "Fe24 Co12 O48\n1.0\n5.232719 -0.008007 2.993964\n1.736690 4.936124 2.993964\n-0.045701 -0.032315 36.022311\nFe Co O\n24 12 48\ndirect\n0.123720 0.123720 0.019867 Fe\n0.000998 0.502870 0.082183 Fe\n0.502978 0.502978 -0.000974 Fe\n0.122867 0.122867 0.188041 Fe\n0.502870 0.000998 0.082183 Fe\n0.994034 0.501143 0.250536 Fe\n0.119241 0.119241 0.355442 Fe\n0.502652 0.502652 0.165011 Fe\n0.998597 0.498732 0.417393 Fe\n0.498732 0.998597 0.417393 Fe\n0.118469 0.118469 0.522164 Fe\n0.501143 0.994034 0.250536 Fe\n-0.000522 0.498906 0.583662 Fe\n0.878970 0.878970 0.312742 Fe\n0.119235 0.119235 0.688900 Fe\n-0.000122 0.499737 0.750201 Fe\n0.879819 0.879819 0.478429 Fe\n0.119417 0.119417 0.854958 Fe\n0.498906 -0.000522 0.583662 Fe\n0.002818 0.498437 0.916255 Fe\n0.499737 -0.000122 0.750201 Fe\n0.880766 0.880766 0.644951 Fe\n0.880718 0.880718 0.811508 Fe\n0.498437 0.002818 0.916255 Fe\n0.497679 0.497679 0.084391 Co\n0.499799 0.499799 0.250006 Co\n0.498963 0.498963 0.333690 Co\n0.878749 0.878749 0.144720 Co\n0.499612 0.499612 0.416538 Co\n0.499409 0.499409 0.500375 Co\n0.499854 0.499854 0.583326 Co\n0.500561 0.500561 0.666732 Co\n0.500367 0.500367 0.749914 Co\n0.500036 0.500036 0.833410 Co\n0.502413 0.502413 0.916242 Co\n0.877677 0.877677 0.978056 Co\n0.260504 0.260504 0.044713 O\n0.265637 0.707003 0.046890 O\n0.262100 0.262100 0.122542 O\n0.707003 0.265637 0.046890 O\n0.285457 0.733533 0.122148 O\n0.257251 0.257251 0.209842 O\n0.249982 0.730718 0.208203 O\n0.253389 0.253389 0.288427 O\n0.733533 0.285457 0.122148 O\n0.729740 0.729740 0.047990 O\n0.730718 0.249982 0.208203 O\n0.738335 0.738335 0.123487 O\n0.266389 0.755463 0.289557 O\n0.253222 0.253222 0.377086 O\n0.246156 0.731337 0.377109 O\n0.755463 0.266389 0.289557 O\n0.249862 0.249862 0.455525 O\n0.743549 0.743549 0.213152 O\n0.731337 0.246156 0.377109 O\n0.748383 0.748383 0.289696 O\n0.268848 0.753321 0.456056 O\n0.250788 0.250788 0.544057 O\n0.748201 0.748201 0.378460 O\n0.253311 0.253311 0.621809 O\n0.753321 0.268848 0.456056 O\n0.245790 0.730698 0.543167 O\n0.730698 0.245790 0.543167 O\n0.749248 0.749248 0.455739 O\n0.269655 0.754491 0.623022 O\n0.251738 0.251738 0.710693 O\n0.254128 0.254128 0.788156 O\n0.246941 0.731680 0.709723 O\n0.747135 0.747135 0.544622 O\n0.754491 0.269655 0.623022 O\n0.731680 0.246941 0.709723 O\n0.750891 0.750891 0.621973 O\n0.269898 0.755033 0.789580 O\n0.249570 0.249570 0.877258 O\n0.755033 0.269898 0.789580 O\n0.747820 0.747820 0.711142 O\n0.246486 0.733279 0.876303 O\n0.260702 0.260702 0.952127 O\n0.750831 0.750831 0.788563 O\n0.733279 0.246486 0.876303 O\n0.277576 0.746412 0.958387 O\n0.746412 0.277576 0.958387 O\n0.748440 0.748440 0.877326 O\n0.739480 0.739480 0.956429 O\n",
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]
}