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{
"id": "mp-1248912",
"created_at": "2022-09-04T14:41:26.639822Z",
"structure_string": "Zn2 Cr2 Si4 O12\n1.0\n5.197594 0.178541 1.263556\n1.542557 6.757639 0.430892\n0.201415 -0.238986 6.938235\nZn Cr Si O\n2 2 4 12\ndirect\n0.749981 0.241376 0.758627 Zn\n0.249938 0.758571 0.241363 Zn\n0.750108 0.898910 0.100995 Cr\n0.249851 0.101220 0.898847 Cr\n0.227823 0.217381 0.384990 Si\n0.272264 0.615019 0.782637 Si\n0.727831 0.384953 0.217405 Si\n0.772260 0.782641 0.615038 Si\n0.473296 0.322867 0.375321 O\n0.026773 0.624725 0.677082 O\n0.526782 0.677068 0.624747 O\n0.973298 0.375300 0.322896 O\n0.120682 0.150532 0.611738 O\n0.379276 0.388229 0.849482 O\n0.879229 0.849501 0.388230 O\n0.620670 0.611704 0.150538 O\n0.848240 0.214903 0.031852 O\n0.651764 0.968207 0.785107 O\n0.348217 0.031794 0.214940 O\n0.151716 0.785101 0.968167 O\n",
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"formula_full": "Zn2 Cr2 Si4 O12",
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{
"id": "mp-1208857",
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"structure_string": "Sm6 B4 O12 F6\n1.0\n3.146527 6.470921 0.000000\n-3.146527 6.470921 0.000000\n0.000000 1.015059 8.332178\nSm B O F\n6 4 12 6\ndirect\n0.286350 0.069990 0.820552 Sm\n0.713650 0.930010 0.179448 Sm\n0.930010 0.713650 0.679448 Sm\n0.069990 0.286350 0.320552 Sm\n0.600996 0.399004 0.750000 Sm\n0.399004 0.600996 0.250000 Sm\n0.410545 0.227641 0.521884 B\n0.589455 0.772359 0.478116 B\n0.772359 0.589455 0.978116 B\n0.227641 0.410545 0.021884 B\n0.550771 0.748533 0.641737 O\n0.449229 0.251467 0.358263 O\n0.251467 0.449229 0.858263 O\n0.748533 0.550771 0.141737 O\n0.704714 0.814886 0.925260 O\n0.295286 0.185114 0.074740 O\n0.185114 0.295286 0.574740 O\n0.814886 0.704714 0.425260 O\n0.579514 0.119292 0.634499 O\n0.420486 0.880708 0.365501 O\n0.880708 0.420486 0.865501 O\n0.119292 0.579514 0.134499 O\n0.975951 0.024049 0.750000 F\n0.024049 0.975951 0.250000 F\n0.270450 0.626370 0.542955 F\n0.729550 0.373630 0.457045 F\n0.373630 0.729550 0.957045 F\n0.626370 0.270450 0.042955 F\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "B-F-O-Sm",
"density": 6.124275471903764,
"density_atomic": 0.08252241632066587,
"volume": 339.30174670598,
"volume_molar": 7.297581709918849,
"formula_full": "Sm6 B4 O12 F6",
"formula_reduced": "Sm3B2(O2F)3",
"formula_anonymous": "A2B3C3D6",
"energy": -231.01670536999995,
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"updated_at": "2021-11-28T01:35:10.523000Z",
"spacegroup": 15
},
{
"id": "mp-1214749",
"created_at": "2022-09-04T14:41:24.457865Z",
"structure_string": "As6 Pb10 Br2 O24\n1.0\n5.288375 -9.159734 0.000000\n5.288375 9.159734 0.000000\n0.000000 0.000000 7.485168\nAs Pb Br O\n6 10 2 24\ndirect\n0.030123 0.408894 0.250000 As\n0.969877 0.591106 0.750000 As\n0.591106 0.621229 0.250000 As\n0.408894 0.378771 0.750000 As\n0.378771 0.969877 0.250000 As\n0.621229 0.030123 0.750000 As\n0.244791 0.263151 0.250000 Pb\n0.755209 0.736849 0.750000 Pb\n0.736849 0.981640 0.250000 Pb\n0.263151 0.018360 0.750000 Pb\n0.018360 0.755209 0.250000 Pb\n0.981640 0.244791 0.750000 Pb\n0.333333 0.666667 0.994856 Pb\n0.666667 0.333333 0.005144 Pb\n0.666667 0.333333 0.494856 Pb\n0.333333 0.666667 0.505144 Pb\n0.000000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.495296 0.155685 0.250000 O\n0.504704 0.844315 0.750000 O\n0.844315 0.339611 0.250000 O\n0.155685 0.660389 0.750000 O\n0.660389 0.504704 0.250000 O\n0.339611 0.495296 0.750000 O\n0.125468 0.599744 0.250000 O\n0.874532 0.400256 0.750000 O\n0.400256 0.525724 0.250000 O\n0.599744 0.474276 0.750000 O\n0.474276 0.874532 0.250000 O\n0.525724 0.125468 0.750000 O\n0.094415 0.358216 0.067188 O\n0.905585 0.641784 0.932812 O\n0.641784 0.736199 0.067188 O\n0.905585 0.641784 0.567188 O\n0.358216 0.263801 0.932812 O\n0.094415 0.358216 0.432812 O\n0.263801 0.905585 0.067188 O\n0.358216 0.263801 0.567188 O\n0.736199 0.094415 0.932812 O\n0.641784 0.736199 0.432812 O\n0.736199 0.094415 0.567188 O\n0.263801 0.905585 0.432812 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"As",
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"Br",
"O"
],
"chemical_system": "As-Br-O-Pb",
"density": 7.019217767126803,
"density_atomic": 0.05791787737750497,
"volume": 725.1646970113687,
"volume_molar": 10.397723522821938,
"formula_full": "As6 Pb10 Br2 O24",
"formula_reduced": "As3Pb5BrO12",
"formula_anonymous": "AB3C5D12",
"energy": -259.68696391,
"energy_per_atom": -6.183022950238095,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:23.348000Z",
"spacegroup": 176
},
{
"id": "mp-1032915",
"created_at": "2022-09-04T14:41:26.617176Z",
"structure_string": "Ca1 Mg6 Mn1 O8\n1.0\n8.744413 0.000000 0.000000\n0.000000 4.395512 0.000000\n0.000000 0.000000 4.395512\nCa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259029 0.000000 0.500000 Mg\n0.740971 0.000000 0.500000 Mg\n0.259029 0.500000 0.000000 Mg\n0.740971 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mn\n0.264625 0.000000 0.000000 O\n0.735375 0.000000 0.000000 O\n0.258867 0.500000 0.500000 O\n0.741133 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O",
"density": 3.625258466228069,
"density_atomic": 0.0947044489346163,
"volume": 168.94665646643864,
"volume_molar": 6.358878413576611,
"formula_full": "Ca1 Mg6 Mn1 O8",
"formula_reduced": "CaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -106.47443371,
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"updated_at": "2021-11-28T01:35:28.502000Z",
"spacegroup": 123
},
{
"id": "mp-1046312",
"created_at": "2022-09-04T14:41:26.965378Z",
"structure_string": "Ba2 Ti3 Tl2 O10\n1.0\n3.993730 0.000000 0.000000\n-0.000031 3.997463 0.000000\n-0.051086 -0.291676 16.456806\nBa Ti Tl O\n2 3 2 10\ndirect\n0.765535 0.777182 0.261053 Ba\n0.291620 0.293399 0.738192 Ba\n0.815676 0.802177 0.859652 Ti\n0.261502 0.246660 0.135605 Ti\n0.718749 0.317519 0.995708 Ti\n0.279146 0.277453 0.438960 Tl\n0.830647 0.785524 0.585964 Tl\n0.767786 0.301361 0.869163 O\n0.766864 0.792949 0.724055 O\n0.260389 0.799946 0.845231 O\n0.113949 0.285784 0.584907 O\n0.274921 0.308024 0.009260 O\n0.764195 0.297298 0.114174 O\n0.273412 0.308362 0.248235 O\n0.260839 0.802800 0.141542 O\n0.635643 0.778271 0.467366 O\n0.768661 0.806586 0.973987 O\n",
"nsites": 17,
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"elements": [
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"Ti",
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],
"chemical_system": "Ba-O-Ti-Tl",
"density": 6.23827350306007,
"density_atomic": 0.06470535415168786,
"volume": 262.7294174164805,
"volume_molar": 9.307020785146124,
"formula_full": "Ba2 Ti3 Tl2 O10",
"formula_reduced": "Ba2Ti3Tl2O10",
"formula_anonymous": "A2B2C3D10",
"energy": -128.77407969,
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"updated_at": "2021-11-28T01:35:22.242000Z",
"spacegroup": 1
},
{
"id": "mp-1205583",
"created_at": "2022-09-04T14:41:17.981490Z",
"structure_string": "U2 Mn4 Si2 C2\n1.0\n1.865042 -5.312493 0.000000\n1.865042 5.312493 0.000000\n0.000000 0.000000 6.663616\nU Mn Si C\n2 4 2 2\ndirect\n0.554577 0.445423 0.250000 U\n0.445423 0.554577 0.750000 U\n0.832835 0.167165 0.061446 Mn\n0.167165 0.832835 0.938554 Mn\n0.167165 0.832835 0.561446 Mn\n0.832835 0.167165 0.438554 Mn\n0.273470 0.726530 0.250000 Si\n0.726530 0.273470 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Si",
"C"
],
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"density": 9.758548316147376,
"density_atomic": 0.07573088896813879,
"volume": 132.04651544770803,
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"formula_full": "U2 Mn4 Si2 C2",
"formula_reduced": "UMn2SiC",
"formula_anonymous": "ABCD2",
"energy": -91.66553333,
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"updated_at": "2021-11-28T01:35:16.663000Z",
"spacegroup": 63
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{
"id": "mp-1147562",
"created_at": "2022-09-04T14:41:26.493850Z",
"structure_string": "La1 Bi2 C2 O2\n1.0\n-1.942735 1.942735 9.044328\n1.942735 -1.942735 9.044328\n1.942735 1.942735 -9.044328\nLa Bi C O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.821713 0.821713 0.000000 Bi\n0.178287 0.178287 0.000000 Bi\n0.536385 0.536385 0.000000 C\n0.463615 0.463615 0.000000 C\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"elements": [
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"formula_full": "La1 Bi2 C2 O2",
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"spacegroup": 139
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{
"id": "mp-1044800",
"created_at": "2022-09-04T14:41:19.816967Z",
"structure_string": "Ba6 Al3 V6 F33\n1.0\n3.740478 -6.478698 0.000000\n3.740478 6.478698 0.000000\n0.000000 0.000000 14.569966\nBa Al V F\n6 3 6 33\ndirect\n0.870693 0.859390 0.665551 Ba\n0.518787 0.164328 0.797940 Ba\n0.988696 0.129307 0.998884 Ba\n0.835672 0.354459 0.464607 Ba\n0.645541 0.481213 0.131273 Ba\n0.140610 0.011304 0.332217 Ba\n0.499622 0.677825 0.874133 Al\n0.178203 0.500378 0.207466 Al\n0.322175 0.821797 0.540799 Al\n0.978546 0.664988 0.883795 V\n0.143343 0.437439 0.724755 V\n0.562561 0.705904 0.391421 V\n0.686442 0.021454 0.217128 V\n0.294096 0.856657 0.058088 V\n0.335012 0.313558 0.550461 V\n0.984882 0.740798 0.022710 F\n0.838292 0.357621 0.923432 F\n0.755916 0.015118 0.356043 F\n0.420385 0.090114 0.499790 F\n0.870699 0.900930 0.177726 F\n0.242194 0.299173 0.194102 F\n0.909886 0.330270 0.166456 F\n0.700827 0.943020 0.860768 F\n0.030231 0.129301 0.511060 F\n0.607858 0.007209 0.080595 F\n0.669730 0.579615 0.833123 F\n0.259202 0.244084 0.689377 F\n0.582790 0.667110 0.986323 F\n0.356328 0.154857 0.023541 F\n0.084319 0.417210 0.319656 F\n0.642379 0.480671 0.590099 F\n0.322204 0.783684 0.912628 F\n0.399351 0.392142 0.413929 F\n0.309631 0.751028 0.420194 F\n0.332890 0.915681 0.652990 F\n0.441396 0.690369 0.753528 F\n0.845143 0.201471 0.690207 F\n0.798529 0.643672 0.356874 F\n0.461480 0.677796 0.245961 F\n0.992791 0.600649 0.747262 F\n0.099070 0.969769 0.844393 F\n0.519329 0.161708 0.256765 F\n0.265206 0.424980 0.870756 F\n0.159774 0.734794 0.204089 F\n0.248972 0.558604 0.086861 F\n0.056980 0.757806 0.527435 F\n0.216316 0.538520 0.579294 F\n0.575020 0.840226 0.537423 F\n",
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"volume": 706.1604247458872,
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"formula_full": "Ba6 Al3 V6 F33",
"formula_reduced": "Ba2AlV2F11",
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"energy": -314.85164595000003,
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"spacegroup": 145
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{
"id": "mp-1095403",
"created_at": "2022-09-04T14:41:19.082618Z",
"structure_string": "Ba2 Tb2 Cu2 Te6\n1.0\n2.227450 -7.468747 0.000000\n2.227450 7.468747 0.000000\n0.000000 0.000000 11.469177\nBa Tb Cu Te\n2 2 2 6\ndirect\n0.249735 0.750265 0.250000 Ba\n0.750265 0.249735 0.750000 Ba\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.532888 0.467112 0.250000 Cu\n0.467112 0.532888 0.750000 Cu\n0.637286 0.362714 0.438701 Te\n0.362714 0.637286 0.561299 Te\n0.637286 0.362714 0.061299 Te\n0.362714 0.637286 0.938701 Te\n0.929961 0.070039 0.250000 Te\n0.070039 0.929961 0.750000 Te\n",
"nsites": 12,
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"volume": 381.6084327033496,
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"formula_full": "Ba2 Tb2 Cu2 Te6",
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{
"id": "mp-1046089",
"created_at": "2022-09-04T14:41:19.849211Z",
"structure_string": "Mg4 Ta4 Cr2 O16\n1.0\n5.218594 -0.026189 -0.081307\n-0.019246 5.796011 -1.756938\n-0.103478 -0.014224 10.150491\nMg Ta Cr O\n4 4 2 16\ndirect\n0.756194 0.417774 0.545533 Mg\n0.743677 0.870729 0.453021 Mg\n0.244115 0.583286 0.452400 Mg\n0.256595 0.130438 0.544707 Mg\n0.736521 0.280001 0.236137 Ta\n0.764764 0.042197 0.762133 Ta\n0.263868 0.720076 0.762099 Ta\n0.235718 0.959936 0.235955 Ta\n0.247515 0.349528 0.999691 Cr\n0.747586 0.651937 0.999378 Cr\n0.066463 0.188901 0.147816 O\n0.436033 0.031475 0.848991 O\n0.934771 0.814413 0.849523 O\n0.565354 0.966404 0.148531 O\n0.578871 0.424539 0.118434 O\n0.917920 0.304848 0.879842 O\n0.415269 0.572778 0.880813 O\n0.076005 0.700983 0.119277 O\n0.449342 0.291202 0.373521 O\n0.050530 0.916906 0.624591 O\n0.949314 0.085260 0.373121 O\n0.550284 0.708595 0.624145 O\n0.373781 0.839580 0.383439 O\n0.125820 0.454249 0.614367 O\n0.625935 0.161272 0.614229 O\n0.873969 0.546781 0.383351 O\n",
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"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Ta",
"density": 6.391379638452306,
"density_atomic": 0.08473661867284592,
"volume": 306.83310718807064,
"volume_molar": 7.106892928133575,
"formula_full": "Mg4 Ta4 Cr2 O16",
"formula_reduced": "Mg2Ta2CrO8",
"formula_anonymous": "AB2C2D8",
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"energy_per_atom": -8.926586724230772,
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"energy_uncorrected": -217.10125483,
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"total_magnetization": 2.94e-05,
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"updated_at": "2021-11-28T01:35:29.131000Z",
"spacegroup": 15
},
{
"id": "mp-667209",
"created_at": "2022-09-04T14:41:19.175293Z",
"structure_string": "Na6 Ca4 Ta2 O12\n1.0\n0.000000 4.789884 9.895435\n3.328161 0.000000 9.895435\n3.328161 4.789884 0.000000\nNa Ca Ta O\n6 4 2 12\ndirect\n0.750032 0.745427 0.754546 Na\n0.343784 0.329909 0.655429 Na\n0.593386 0.577107 0.913247 Na\n0.915800 0.910739 0.593973 Na\n0.495412 0.499707 0.502267 Na\n0.658592 0.669106 0.330996 Na\n0.827531 0.836613 0.164095 Ca\n0.174073 0.161201 0.830169 Ca\n0.414221 0.419961 0.085688 Ca\n0.086980 0.074807 0.423287 Ca\n0.994119 0.001542 0.006149 Ta\n0.251991 0.251948 0.253392 Ta\n0.457620 0.038144 0.469025 O\n0.031370 0.466566 0.046817 O\n0.780072 0.220486 0.794212 O\n0.209862 0.785153 0.212946 O\n0.958481 0.391545 0.542445 O\n0.109022 0.541682 0.378594 O\n0.550691 0.100432 0.961166 O\n0.381155 0.967471 0.110781 O\n0.860367 0.285722 0.155376 O\n0.151110 0.706279 0.857367 O\n0.708453 0.142667 0.276254 O\n0.289187 0.858251 0.697866 O\n",
"nsites": 24,
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"elements": [
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"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-Na-O-Ta",
"density": 4.485030699189342,
"density_atomic": 0.07607063342784115,
"volume": 315.4962555000393,
"volume_molar": 7.916511916142337,
"formula_full": "Na6 Ca4 Ta2 O12",
"formula_reduced": "Na3Ca2TaO6",
"formula_anonymous": "AB2C3D6",
"energy": -167.87624969,
"energy_per_atom": -6.994843737083333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -159.63224969,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.047000Z",
"spacegroup": 1
},
{
"id": "mp-1202092",
"created_at": "2022-09-04T14:41:17.987864Z",
"structure_string": "Zr2 P4 N6 O20\n1.0\n-0.022422 0.372833 5.380874\n-7.464905 0.563229 0.336117\n-2.320895 -12.736145 -0.392825\nZr P N O\n2 4 6 20\ndirect\n0.012954 0.749903 0.342389 Zr\n0.597645 0.142688 0.924728 Zr\n0.101491 0.331283 0.051643 P\n0.541514 0.937219 0.484293 P\n0.075613 0.980809 0.777951 P\n0.515531 0.477677 0.275895 P\n0.571080 0.489162 0.620602 N\n0.126706 0.307117 0.682018 N\n0.257812 0.645565 0.103131 N\n0.681440 0.905398 0.158067 N\n0.068906 0.237906 0.413671 N\n0.550594 0.576340 0.815049 N\n0.287527 0.578295 0.315990 O\n0.781646 0.866796 0.446815 O\n0.856594 0.028503 0.842940 O\n0.309577 0.869168 0.430808 O\n0.550864 0.423832 0.800488 O\n0.863641 0.311649 0.977729 O\n0.069526 0.405182 0.604305 O\n0.535286 0.054771 0.566971 O\n0.910253 0.911630 0.201621 O\n0.571526 0.635735 0.641805 O\n0.663285 0.955590 0.062510 O\n0.329766 0.263637 0.998980 O\n0.744936 0.591396 0.308732 O\n0.123786 0.560106 0.032695 O\n0.091914 0.274676 0.163428 O\n0.022630 0.132096 0.673212 O\n0.320978 0.033546 0.837865 O\n0.080703 0.800052 0.741788 O\n0.471236 0.526922 0.148392 O\n0.563039 0.284351 0.309488 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"P",
"N",
"O"
],
"chemical_system": "N-O-P-Zr",
"density": 2.2810033009667716,
"density_atomic": 0.061878733953234975,
"volume": 517.1405094387369,
"volume_molar": 9.73216543918182,
"formula_full": "Zr2 P4 N6 O20",
"formula_reduced": "ZrP2N3O10",
"formula_anonymous": "AB2C3D10",
"energy": -237.73534874,
"energy_per_atom": -7.429229648125,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.972000Z",
"spacegroup": 1
}
]
}