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{
"id": "mp-3136",
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{
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{
"id": "mp-1188497",
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"structure_string": "Ca4 Mn4 O12\n1.0\n2.695460 -4.668674 0.000000\n2.695460 4.668674 0.000000\n0.000000 0.000000 9.217627\nCa Mn O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.886273 Mn\n0.666667 0.333333 0.113727 Mn\n0.666667 0.333333 0.386273 Mn\n0.333333 0.666667 0.613727 Mn\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.823739 0.176261 0.250000 O\n0.823739 0.647477 0.250000 O\n0.352523 0.176261 0.250000 O\n0.176261 0.823739 0.750000 O\n0.176261 0.352523 0.750000 O\n0.647477 0.823739 0.750000 O\n",
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"density": 4.094612613977578,
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"volume": 231.9933662023385,
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"formula_full": "Ca4 Mn4 O12",
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"updated_at": "2021-11-28T01:34:43.505000Z",
"spacegroup": 194
},
{
"id": "mp-24818",
"created_at": "2022-09-04T14:39:39.226645Z",
"structure_string": "Li4 Be4 H12\n1.0\n4.699526 0.000000 0.000000\n-1.791213 5.912505 0.000000\n-1.156024 -1.136530 6.306945\nLi Be H\n4 4 12\ndirect\n0.770759 0.332063 0.186668 Li\n0.579390 0.315084 0.663460 Li\n0.420610 0.684916 0.336540 Li\n0.229241 0.667937 0.813332 Li\n0.087739 0.208116 0.871553 Be\n0.237465 0.191022 0.259355 Be\n0.912261 0.791884 0.128447 Be\n0.762535 0.808978 0.740645 Be\n0.833449 0.611470 0.661216 H\n0.735984 0.626932 0.228865 H\n0.175868 0.739727 0.093588 H\n0.480798 0.814302 0.622102 H\n0.693185 0.804156 0.946518 H\n0.166551 0.388530 0.338784 H\n0.519202 0.185698 0.377898 H\n0.027675 0.993397 0.729058 H\n0.264016 0.373068 0.771135 H\n0.972325 0.006603 0.270942 H\n0.306815 0.195844 0.053482 H\n0.824132 0.260273 0.906412 H\n",
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"elements": [
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"formula_full": "Li4 Be4 H12",
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"spacegroup": 2
},
{
"id": "mp-1209810",
"created_at": "2022-09-04T14:39:40.596497Z",
"structure_string": "Ni4 Te4 O12\n1.0\n0.000000 0.000000 5.266890\n5.999317 0.000000 0.000000\n0.000000 7.582289 0.000000\nNi Te O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.514824 0.985539 0.250000 Te\n0.485176 0.014461 0.750000 Te\n0.014824 0.514461 0.750000 Te\n0.985176 0.485539 0.250000 Te\n0.157313 0.060876 0.250000 O\n0.842687 0.939124 0.750000 O\n0.657313 0.439124 0.750000 O\n0.342687 0.560876 0.250000 O\n0.645001 0.182920 0.064223 O\n0.354999 0.817080 0.935777 O\n0.145001 0.317080 0.935777 O\n0.354999 0.817080 0.564223 O\n0.854999 0.682920 0.064223 O\n0.645001 0.182920 0.435777 O\n0.854999 0.682920 0.435777 O\n0.145001 0.317080 0.564223 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ni-O-Te",
"density": 6.495452555279583,
"density_atomic": 0.08347830140157216,
"volume": 239.58321700617805,
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"formula_full": "Ni4 Te4 O12",
"formula_reduced": "NiTeO3",
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"spacegroup": 62
},
{
"id": "mp-1020124",
"created_at": "2022-09-04T14:39:39.189086Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.982055 0.000000 0.000000\n0.000000 5.256060 0.000000\n0.000000 0.072786 18.531279\nMg Si O\n16 16 48\ndirect\n0.348760 0.570758 0.874264 Mg\n0.848760 0.929242 0.125736 Mg\n0.651240 0.429242 0.125736 Mg\n0.151240 0.070758 0.874264 Mg\n0.990967 0.569496 0.874238 Mg\n0.490967 0.930504 0.125762 Mg\n0.009033 0.430504 0.125762 Mg\n0.509033 0.069496 0.874238 Mg\n0.348722 0.866800 0.374613 Mg\n0.848722 0.633200 0.625387 Mg\n0.651278 0.133200 0.625387 Mg\n0.151278 0.366800 0.374613 Mg\n0.990978 0.864485 0.379406 Mg\n0.490978 0.635515 0.620594 Mg\n0.009022 0.135515 0.620594 Mg\n0.509022 0.364485 0.379406 Mg\n0.839623 0.267676 0.977167 Si\n0.339623 0.232324 0.022833 Si\n0.160377 0.732324 0.022833 Si\n0.660377 0.767676 0.977167 Si\n0.661313 0.083767 0.273745 Si\n0.161313 0.416233 0.726255 Si\n0.338687 0.916233 0.726255 Si\n0.838687 0.583767 0.273745 Si\n0.338748 0.523380 0.227551 Si\n0.838748 0.976620 0.772449 Si\n0.661252 0.476620 0.772449 Si\n0.161252 0.023380 0.227551 Si\n0.836408 0.302403 0.473946 Si\n0.336408 0.197597 0.526054 Si\n0.163592 0.697597 0.526054 Si\n0.663592 0.802403 0.473946 Si\n0.839937 0.260139 0.065196 O\n0.339937 0.239861 0.934804 O\n0.160063 0.739861 0.934804 O\n0.660063 0.760139 0.065196 O\n0.997142 0.248518 0.936582 O\n0.497142 0.251482 0.063418 O\n0.002858 0.751482 0.063418 O\n0.502858 0.748518 0.936582 O\n0.718013 0.053167 0.946906 O\n0.218013 0.446833 0.053094 O\n0.281987 0.946833 0.053094 O\n0.781987 0.553167 0.946906 O\n0.662007 0.089302 0.185501 O\n0.162007 0.410698 0.814499 O\n0.337993 0.910698 0.814499 O\n0.837993 0.589302 0.185501 O\n0.505341 0.052210 0.314434 O\n0.005341 0.447790 0.685566 O\n0.494659 0.947790 0.685566 O\n0.994659 0.552210 0.314434 O\n0.713416 0.373165 0.303069 O\n0.213416 0.126835 0.696931 O\n0.286584 0.626835 0.696931 O\n0.786584 0.873165 0.303069 O\n0.341707 0.531291 0.316088 O\n0.841707 0.968709 0.683912 O\n0.658293 0.468709 0.683912 O\n0.158293 0.031291 0.316088 O\n0.487993 0.611520 0.185514 O\n0.987993 0.888480 0.814486 O\n0.512007 0.388480 0.814486 O\n0.012007 0.111520 0.185514 O\n0.292979 0.230002 0.200520 O\n0.792979 0.269998 0.799480 O\n0.707021 0.769998 0.799480 O\n0.207021 0.730002 0.200520 O\n0.838816 0.301866 0.562416 O\n0.338816 0.198134 0.437584 O\n0.161184 0.698134 0.437584 O\n0.661184 0.801866 0.562416 O\n0.981622 0.194407 0.433354 O\n0.481622 0.305593 0.566646 O\n0.018378 0.805593 0.566646 O\n0.518378 0.694407 0.433354 O\n0.696270 0.106960 0.448253 O\n0.196270 0.393040 0.551747 O\n0.303730 0.893040 0.551747 O\n0.803730 0.606960 0.448253 O\n",
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{
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"structure_string": "Rb2 Ca2 Cl6\n1.0\n6.591781 -3.823109 0.000000\n6.591781 3.823109 0.000000\n4.374451 0.000000 6.239545\nRb Ca Cl\n2 2 6\ndirect\n0.268989 0.268989 0.268989 Rb\n0.768989 0.768989 0.768989 Rb\n0.005002 0.005002 0.005002 Ca\n0.505002 0.505002 0.505002 Ca\n0.820609 0.246400 0.687500 Cl\n0.687500 0.820609 0.246400 Cl\n0.246400 0.687500 0.820609 Cl\n0.320609 0.187500 0.746400 Cl\n0.187500 0.746400 0.320609 Cl\n0.746400 0.320609 0.187500 Cl\n",
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{
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"structure_string": "Sm3 Ga1 C1\n1.0\n5.002160 0.000000 0.000000\n0.000000 5.002160 0.000000\n0.000000 0.000000 5.002160\nSm Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 C\n",
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{
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"formula_full": "Sr24 Te24 O72",
"formula_reduced": "SrTeO3",
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"updated_at": "2021-11-28T01:34:38.375000Z",
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{
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{
"id": "mp-1200097",
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"structure_string": "La8 Ho8 S24\n1.0\n0.000000 4.019548 0.000000\n0.213374 0.000000 11.104165\n21.217639 0.000000 -4.710201\nLa Ho S\n8 8 24\ndirect\n0.250000 0.697725 0.765616 La\n0.750000 0.302275 0.234384 La\n0.250000 0.092216 0.863520 La\n0.750000 0.907784 0.136480 La\n0.250000 0.308408 0.732238 La\n0.750000 0.691592 0.267762 La\n0.250000 0.199478 0.535992 La\n0.750000 0.800522 0.464008 La\n0.250000 0.447593 0.417078 Ho\n0.750000 0.552407 0.582922 Ho\n0.250000 0.029245 0.351072 Ho\n0.750000 0.970755 0.648928 Ho\n0.250000 0.179326 0.046927 Ho\n0.750000 0.820674 0.953073 Ho\n0.250000 0.523161 0.088081 Ho\n0.750000 0.476839 0.911919 Ho\n0.250000 0.913717 0.036686 S\n0.750000 0.086283 0.963314 S\n0.250000 0.794686 0.366013 S\n0.750000 0.205314 0.633987 S\n0.250000 0.254410 0.324306 S\n0.750000 0.745590 0.675694 S\n0.250000 0.364590 0.963768 S\n0.750000 0.635410 0.036232 S\n0.250000 0.494268 0.221071 S\n0.750000 0.505732 0.778929 S\n0.250000 0.747793 0.173865 S\n0.750000 0.252207 0.826135 S\n0.250000 0.123939 0.163832 S\n0.750000 0.876061 0.836168 S\n0.250000 0.644760 0.514389 S\n0.750000 0.355240 0.485611 S\n0.250000 0.942313 0.556226 S\n0.750000 0.057687 0.443774 S\n0.250000 0.037418 0.728598 S\n0.750000 0.962582 0.271402 S\n0.250000 0.452735 0.633432 S\n0.750000 0.547265 0.366568 S\n0.250000 0.657674 0.901341 S\n0.750000 0.342326 0.098659 S\n",
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]
}