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{
"id": "mp-18311",
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"structure_string": "Ba2 Te2 W4 O18\n1.0\n7.606753 0.000000 0.000000\n0.000000 5.610845 0.000000\n0.000000 0.003785 9.067988\nBa Te W O\n2 2 4 18\ndirect\n0.107995 0.758222 0.439652 Ba\n0.607995 0.241778 0.560348 Ba\n0.362877 0.628403 0.899642 Te\n0.862877 0.371597 0.100358 Te\n0.802283 0.759057 0.823614 W\n0.118892 0.219075 0.745140 W\n0.302283 0.240943 0.176386 W\n0.618892 0.780925 0.254860 W\n0.329047 0.292667 0.371151 O\n0.829047 0.707333 0.628849 O\n0.150007 0.997735 0.171473 O\n0.650007 0.002265 0.828527 O\n0.084130 0.471476 0.178531 O\n0.584130 0.528524 0.821469 O\n0.475825 0.775387 0.412080 O\n0.975825 0.224613 0.587920 O\n0.941363 0.440992 0.877762 O\n0.441363 0.559008 0.122238 O\n0.008470 0.955385 0.856697 O\n0.508470 0.044615 0.143303 O\n0.290479 0.028456 0.674509 O\n0.790479 0.971544 0.325491 O\n0.778318 0.696734 0.055845 O\n0.278318 0.303266 0.944155 O\n0.241673 0.518680 0.705160 O\n0.741673 0.481320 0.294840 O\n",
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{
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"created_at": "2022-09-04T14:45:22.593631Z",
"structure_string": "Ba2 Te2 S8 O16\n1.0\n5.013695 0.000000 -0.413075\n0.000000 10.895337 0.000000\n0.528706 -5.447669 11.360670\nBa Te S O\n2 2 8 16\ndirect\n0.158458 0.215503 0.431007 Ba\n0.841542 0.784497 0.568993 Ba\n0.762564 0.371913 0.743826 Te\n0.237436 0.628087 0.256174 Te\n0.487813 0.254302 0.837368 S\n0.512187 0.416933 0.162632 S\n0.512187 0.745698 0.162632 S\n0.487813 0.583067 0.837368 S\n0.340357 0.086476 0.681323 S\n0.659643 0.405154 0.318677 S\n0.659643 0.913524 0.318677 S\n0.340357 0.594846 0.681323 S\n0.663598 0.293456 0.586911 O\n0.336402 0.706544 0.413089 O\n0.256208 0.085737 0.171474 O\n0.743792 0.914263 0.828526 O\n0.577814 0.020637 0.619158 O\n0.422186 0.401478 0.380842 O\n0.422186 0.979363 0.380842 O\n0.577814 0.598522 0.619158 O\n0.190505 0.003588 0.724730 O\n0.809495 0.278858 0.275270 O\n0.809495 0.996412 0.275270 O\n0.190505 0.721142 0.724730 O\n0.171598 0.147169 0.619671 O\n0.828402 0.527498 0.380329 O\n0.828402 0.852831 0.380329 O\n0.171598 0.472502 0.619671 O\n",
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"elements": [
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"density_atomic": 0.04494625332312128,
"volume": 622.9662748239846,
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"formula_full": "Ba2 Te2 S8 O16",
"formula_reduced": "BaTe(SO2)4",
"formula_anonymous": "ABC4D8",
"energy": -160.95828432,
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"updated_at": "2021-11-28T01:37:06.513000Z",
"spacegroup": 12
},
{
"id": "mp-5431",
"created_at": "2022-09-04T14:42:15.878604Z",
"structure_string": "Ba2 Te2 O6\n1.0\n6.074566 0.000000 0.000000\n0.000000 4.654753 0.000000\n0.000000 2.107996 6.943977\nBa Te O\n2 2 6\ndirect\n0.250000 0.339869 0.313598 Ba\n0.750000 0.660131 0.686402 Ba\n0.250000 0.069488 0.852233 Te\n0.750000 0.930512 0.147767 Te\n0.514141 0.826455 0.326094 O\n0.014141 0.173545 0.673906 O\n0.485859 0.173545 0.673906 O\n0.985859 0.826455 0.326094 O\n0.750000 0.352959 0.102061 O\n0.250000 0.647041 0.897939 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 196.34514600500376,
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"formula_full": "Ba2 Te2 O6",
"formula_reduced": "BaTeO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-19049",
"created_at": "2022-09-04T14:47:40.340381Z",
"structure_string": "Ba2 Te2 Mo4 O18\n1.0\n7.587070 0.000000 0.000000\n0.000000 5.702284 0.000000\n0.000000 0.070120 9.009634\nBa Te Mo O\n2 2 4 18\ndirect\n0.753033 0.279143 0.934489 Ba\n0.253033 0.720857 0.065511 Ba\n0.985731 0.609607 0.582650 Te\n0.485731 0.390393 0.417350 Te\n0.548968 0.783546 0.674878 Mo\n0.048968 0.216454 0.325122 Mo\n0.229565 0.222943 0.767479 Mo\n0.729565 0.777057 0.232521 Mo\n0.524496 0.711170 0.865914 O\n0.024496 0.288830 0.134086 O\n0.708909 0.006420 0.676010 O\n0.208909 0.993580 0.323990 O\n0.349696 0.975663 0.643151 O\n0.849696 0.024337 0.356849 O\n0.384419 0.237068 0.914007 O\n0.884419 0.762932 0.085993 O\n0.568608 0.712722 0.441101 O\n0.068608 0.287278 0.558899 O\n0.264911 0.465946 0.329131 O\n0.764911 0.534054 0.670869 O\n0.404522 0.458359 0.624271 O\n0.904522 0.541641 0.375729 O\n0.602501 0.498901 0.197350 O\n0.102501 0.501099 0.802650 O\n0.574599 0.979589 0.160054 O\n0.074599 0.020411 0.839946 O\n",
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],
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"density_atomic": 0.06670267711569164,
"volume": 389.78945260179916,
"volume_molar": 9.028334424351472,
"formula_full": "Ba2 Te2 Mo4 O18",
"formula_reduced": "BaTeMo2O9",
"formula_anonymous": "ABC2D9",
"energy": -198.48586715,
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"updated_at": "2021-11-28T01:38:17.861000Z",
"spacegroup": 4
},
{
"id": "mp-1183327",
"created_at": "2022-09-04T14:46:28.183305Z",
"structure_string": "Ba2 Tc2 O5\n1.0\n3.973739 0.000000 0.000000\n0.000000 3.973739 0.000000\n0.000000 0.000000 8.536549\nBa Tc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.241306 Tc\n0.500000 0.500000 0.758694 Tc\n0.500000 0.000000 0.235999 O\n0.500000 0.000000 0.764001 O\n0.000000 0.500000 0.235999 O\n0.000000 0.500000 0.764001 O\n0.500000 0.500000 0.500000 O\n",
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],
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"density": 6.783354511450378,
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"volume": 134.7972446403733,
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"formula_full": "Ba2 Tc2 O5",
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"formula_anonymous": "A2B2C5",
"energy": -68.88098162,
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"updated_at": "2021-11-28T01:37:38.634000Z",
"spacegroup": 123
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{
"id": "mp-1518764",
"created_at": "2022-09-04T14:48:25.465824Z",
"structure_string": "Ba2 Tb4 Sm2 O12\n1.0\n0.000000 5.992162 0.000000\n0.000000 0.000000 6.200634\n8.648889 0.000000 0.000000\nBa Tb Sm O\n2 4 2 12\ndirect\n0.747530 0.975507 0.500000 Ba\n0.252470 0.475507 0.500000 Ba\n0.743390 0.512373 0.761375 Tb\n0.256610 0.012373 0.761375 Tb\n0.743390 0.512373 0.238624 Tb\n0.256610 0.012373 0.238624 Tb\n0.236687 0.572781 0.000000 Sm\n0.763313 0.072781 0.000000 Sm\n0.400717 0.932190 0.000000 O\n0.807453 0.536162 0.500000 O\n0.192547 0.036162 0.500000 O\n0.599283 0.432190 0.000000 O\n0.590051 0.175150 0.735296 O\n0.046499 0.304156 0.837229 O\n0.953501 0.804157 0.162771 O\n0.409949 0.675150 0.264704 O\n0.953501 0.804157 0.837229 O\n0.409949 0.675150 0.735296 O\n0.590051 0.175150 0.264704 O\n0.046499 0.304156 0.162771 O\n",
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"formula_full": "Ba2 Tb4 Sm2 O12",
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"spacegroup": 26
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{
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"structure_string": "Ba2 Tb4 Pd2 O10\n1.0\n6.611646 0.000000 0.000000\n0.000000 6.611646 0.000000\n0.000000 0.000000 5.931666\nBa Tb Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.674038 0.174038 0.500000 Tb\n0.174038 0.325962 0.500000 Tb\n0.825962 0.674038 0.500000 Tb\n0.325962 0.825962 0.500000 Tb\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.140520 0.640520 0.259184 O\n0.859480 0.359480 0.259184 O\n0.359480 0.140520 0.259184 O\n0.640520 0.859480 0.259184 O\n0.140520 0.640520 0.740816 O\n0.640520 0.859480 0.740816 O\n0.859480 0.359480 0.740816 O\n0.359480 0.140520 0.740816 O\n",
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"formula_full": "Ba2 Tb4 Pd2 O10",
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{
"id": "mp-1214377",
"created_at": "2022-09-04T14:39:31.726047Z",
"structure_string": "Ba2 Tb4 Mo8 O32\n1.0\n6.372746 2.670126 0.000000\n-6.372746 2.670126 0.000000\n0.000000 0.519874 19.557273\nBa Tb Mo O\n2 4 8 32\ndirect\n0.531914 0.468086 0.750000 Ba\n0.468086 0.531914 0.250000 Ba\n0.645050 0.348271 0.967309 Tb\n0.354950 0.651729 0.032691 Tb\n0.651729 0.354950 0.532691 Tb\n0.348271 0.645050 0.467309 Tb\n0.931185 0.047039 0.590691 Mo\n0.068815 0.952961 0.409309 Mo\n0.952961 0.068815 0.909309 Mo\n0.047039 0.931185 0.090691 Mo\n0.242869 0.764373 0.648967 Mo\n0.757131 0.235627 0.351033 Mo\n0.235627 0.757131 0.851033 Mo\n0.764373 0.242869 0.148967 Mo\n0.675706 0.018992 0.545266 O\n0.324294 0.981008 0.454734 O\n0.981008 0.324294 0.954734 O\n0.018992 0.675706 0.045266 O\n0.421901 0.904763 0.933333 O\n0.578099 0.095237 0.066667 O\n0.095237 0.578099 0.566667 O\n0.904763 0.421901 0.433333 O\n0.800955 0.964540 0.830027 O\n0.199045 0.035460 0.169973 O\n0.035460 0.199045 0.669973 O\n0.964540 0.800955 0.330027 O\n0.719440 0.814460 0.102668 O\n0.280560 0.185540 0.897332 O\n0.185540 0.280560 0.397332 O\n0.814460 0.719440 0.602668 O\n0.412259 0.116732 0.633902 O\n0.587741 0.883268 0.366098 O\n0.883268 0.587741 0.866098 O\n0.116732 0.412259 0.133902 O\n0.725851 0.758439 0.965032 O\n0.274149 0.241561 0.034968 O\n0.241561 0.274149 0.534968 O\n0.758439 0.725851 0.465032 O\n0.486198 0.763427 0.674500 O\n0.513802 0.236573 0.325500 O\n0.236573 0.513802 0.825500 O\n0.763427 0.486198 0.174500 O\n0.403784 0.014909 0.787834 O\n0.596216 0.985091 0.212166 O\n0.985091 0.596216 0.712166 O\n0.014909 0.403784 0.287834 O\n",
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{
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"structure_string": "Ba2 Tb4 Mn4 O14\n1.0\n9.961319 2.834604 0.000000\n-9.961319 2.834604 0.000000\n0.000000 0.000611 5.603318\nBa Tb Mn O\n2 4 4 14\ndirect\n0.741253 0.741253 0.745899 Ba\n0.258747 0.258747 0.254101 Ba\n0.905965 0.539480 0.726908 Tb\n0.094035 0.460520 0.273092 Tb\n0.460520 0.094035 0.273092 Tb\n0.539480 0.905965 0.726908 Tb\n0.140937 0.349216 0.755347 Mn\n0.650784 0.859063 0.244653 Mn\n0.859063 0.650784 0.244653 Mn\n0.349216 0.140937 0.755347 Mn\n0.118250 0.881750 0.500000 O\n0.400004 0.599996 0.500000 O\n0.535448 0.114463 0.716491 O\n0.464552 0.885537 0.283509 O\n0.127546 0.872454 0.000000 O\n0.872454 0.127546 0.000000 O\n0.599996 0.400004 0.500000 O\n0.885537 0.464552 0.283509 O\n0.220000 0.220000 0.764427 O\n0.114463 0.535448 0.716491 O\n0.391464 0.608536 0.000000 O\n0.608536 0.391464 0.000000 O\n0.780000 0.780000 0.235573 O\n0.881750 0.118250 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:44:10.414868Z",
"structure_string": "Ba2 Tb4 Dy2 O12\n1.0\n-5.957196 0.000000 -0.060978\n-0.061200 0.000000 -6.172548\n0.000000 -8.633405 0.000000\nBa Tb Dy O\n2 4 2 12\ndirect\n0.008875 0.052088 0.750000 Ba\n0.991125 0.947912 0.250000 Ba\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.535071 0.444234 0.250000 Dy\n0.464929 0.555767 0.750000 Dy\n0.405859 0.091570 0.250000 O\n0.837752 0.477215 0.750000 O\n0.594141 0.908430 0.750000 O\n0.162248 0.522785 0.250000 O\n0.211456 0.783770 0.936323 O\n0.686109 0.686653 0.080377 O\n0.788544 0.216230 0.436323 O\n0.313891 0.313347 0.580377 O\n0.788544 0.216230 0.063677 O\n0.313891 0.313347 0.919623 O\n0.211456 0.783770 0.563677 O\n0.686109 0.686653 0.419623 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Tb",
"Dy",
"O"
],
"chemical_system": "Ba-Dy-O-Tb",
"density": 7.46680187506985,
"density_atomic": 0.0630065346833266,
"volume": 317.4273922621012,
"volume_molar": 9.557962186410542,
"formula_full": "Ba2 Tb4 Dy2 O12",
"formula_reduced": "BaTb2DyO6",
"formula_anonymous": "ABC2D6",
"energy": -160.28662033,
"energy_per_atom": -8.0143310165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.04262033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.780000Z",
"spacegroup": 11
},
{
"id": "mp-505223",
"created_at": "2022-09-04T14:42:40.848172Z",
"structure_string": "Ba2 Tb2 Ti2 Cu2 O11\n1.0\n3.906899 0.000000 0.000000\n0.000000 3.906899 0.000000\n0.000000 0.000000 15.955951\nBa Tb Ti Cu O\n2 2 2 2 11\ndirect\n0.500000 0.500000 0.232646 Ba\n0.500000 0.500000 0.767354 Ba\n0.500000 0.500000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.376556 Ti\n0.000000 0.000000 0.623444 Ti\n0.000000 0.000000 0.102187 Cu\n0.000000 0.000000 0.897813 Cu\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.391092 O\n0.500000 0.000000 0.391092 O\n0.000000 0.500000 0.608908 O\n0.500000 0.000000 0.608908 O\n0.000000 0.000000 0.258968 O\n0.000000 0.000000 0.741032 O\n0.000000 0.500000 0.091238 O\n0.500000 0.000000 0.091238 O\n0.000000 0.500000 0.908762 O\n0.500000 0.000000 0.908762 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Tb-Ti",
"density": 6.758926125921843,
"density_atomic": 0.0780129209090519,
"volume": 243.54939897905317,
"volume_molar": 7.719414540343466,
"formula_full": "Ba2 Tb2 Ti2 Cu2 O11",
"formula_reduced": "Ba2Tb2Ti2Cu2O11",
"formula_anonymous": "A2B2C2D2E11",
"energy": -149.07025417999998,
"energy_per_atom": -7.845802851578946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -141.51325418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.168000Z",
"spacegroup": 123
},
{
"id": "mp-2939",
"created_at": "2022-09-04T14:43:43.176853Z",
"structure_string": "Ba2 Tb2 O6\n1.0\n-3.114604 3.114604 4.482376\n3.114604 -3.114604 4.482376\n3.114604 3.114604 -4.482376\nBa Tb O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.691272 0.191272 0.882545 O\n0.191272 0.308728 0.500000 O\n0.808728 0.691272 0.500000 O\n0.308728 0.808728 0.117455 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Tb",
"O"
],
"chemical_system": "Ba-O-Tb",
"density": 6.573244495993126,
"density_atomic": 0.0574944667749196,
"volume": 173.9297807413048,
"volume_molar": 10.474296219800745,
"formula_full": "Ba2 Tb2 O6",
"formula_reduced": "BaTbO3",
"formula_anonymous": "ABC3",
"energy": -73.97871111,
"energy_per_atom": -7.397871111000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -69.85671111,
"band_gap": 0.0,
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"total_magnetization": 2.0056567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.149000Z",
"spacegroup": 140
}
]
}