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{
"id": "mp-1105728",
"created_at": "2022-09-04T14:40:09.529361Z",
"structure_string": "Ba4 Ga8 P8\n1.0\n9.781268 0.000000 0.000000\n0.000000 7.421955 0.000000\n0.000000 3.207662 6.773547\nBa Ga P\n4 8 8\ndirect\n0.398304 0.582313 0.224133 Ba\n0.898304 0.417687 0.275867 Ba\n0.601696 0.417687 0.775867 Ba\n0.101696 0.582313 0.724133 Ba\n0.711902 0.939566 0.126508 Ga\n0.211902 0.060434 0.373492 Ga\n0.288098 0.060434 0.873492 Ga\n0.788098 0.939566 0.626508 Ga\n0.012106 0.939559 0.237914 Ga\n0.512106 0.060441 0.262086 Ga\n0.987894 0.060441 0.762086 Ga\n0.487894 0.939559 0.737914 Ga\n0.112943 0.795628 0.030960 P\n0.612943 0.204372 0.469040 P\n0.887057 0.204372 0.969040 P\n0.387057 0.795628 0.530960 P\n0.321123 0.262256 0.055067 P\n0.821123 0.737744 0.444933 P\n0.678877 0.737744 0.944933 P\n0.178877 0.262256 0.555067 P\n",
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{
"id": "mp-1105727",
"created_at": "2022-09-04T14:47:10.056169Z",
"structure_string": "Tb6 Ir1 I10\n1.0\n7.760418 0.000000 0.000000\n-1.205712 9.640742 0.000000\n-2.510483 -3.269793 8.823956\nTb Ir I\n6 1 10\ndirect\n0.646668 0.832435 0.871605 Tb\n0.353332 0.167565 0.128395 Tb\n0.027179 0.913362 0.712886 Tb\n0.972821 0.086638 0.287114 Tb\n0.113437 0.758563 0.039241 Tb\n0.886563 0.241437 0.960759 Tb\n0.000000 0.000000 0.000000 Ir\n0.640565 0.725058 0.542337 I\n0.359435 0.274942 0.457663 I\n0.211673 0.647204 0.736208 I\n0.788327 0.352796 0.263792 I\n0.452624 0.092267 0.815143 I\n0.547376 0.907733 0.184857 I\n0.263615 0.464146 0.089463 I\n0.736385 0.535854 0.910537 I\n0.086364 0.818976 0.371732 I\n0.913636 0.181024 0.628268 I\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "I-Ir-Tb",
"density": 6.073986714552852,
"density_atomic": 0.02575075770623867,
"volume": 660.1747487951155,
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"formula_full": "Tb6 Ir1 I10",
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"energy": -77.52183057,
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"updated_at": "2021-11-28T01:37:53.032000Z",
"spacegroup": 2
},
{
"id": "mp-1105726",
"created_at": "2022-09-04T14:43:07.367483Z",
"structure_string": "Ce1 Sb12 Os4\n1.0\n-4.701071 4.701071 4.701071\n4.701071 -4.701071 4.701071\n4.701071 4.701071 -4.701071\nCe Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.337869 0.180857 0.842988 Sb\n0.662131 0.819143 0.157012 Sb\n0.662131 0.505120 0.842988 Sb\n0.337869 0.494880 0.157012 Sb\n0.180857 0.842988 0.337869 Sb\n0.819143 0.157012 0.662131 Sb\n0.505120 0.842988 0.662131 Sb\n0.494880 0.157012 0.337869 Sb\n0.842988 0.337869 0.180857 Sb\n0.157012 0.662131 0.819143 Sb\n0.842988 0.662131 0.505120 Sb\n0.157012 0.337869 0.494880 Sb\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
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"elements": [
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"chemical_system": "Ce-Os-Sb",
"density": 9.438592811390219,
"density_atomic": 0.04090708177633914,
"volume": 415.57596537802624,
"volume_molar": 14.721511529290357,
"formula_full": "Ce1 Sb12 Os4",
"formula_reduced": "Ce(Sb3Os)4",
"formula_anonymous": "AB4C12",
"energy": -103.38550614,
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"updated_at": "2021-11-28T01:35:59.219000Z",
"spacegroup": 204
},
{
"id": "mp-1105724",
"created_at": "2022-09-04T14:46:53.752003Z",
"structure_string": "Ba4 Er2 Ga2 Te10\n1.0\n2.261864 -10.233648 0.000000\n2.261864 10.233648 0.000000\n0.000000 0.000000 14.365201\nBa Er Ga Te\n4 2 2 10\ndirect\n0.127867 0.872133 0.819499 Ba\n0.872133 0.127867 0.319499 Ba\n0.121029 0.878971 0.182245 Ba\n0.878971 0.121029 0.682245 Ba\n0.205323 0.794677 0.519730 Er\n0.794677 0.205323 0.019730 Er\n0.440507 0.559493 0.924387 Ga\n0.559493 0.440507 0.424387 Ga\n0.351594 0.648406 0.502342 Te\n0.648406 0.351594 0.002342 Te\n0.295842 0.704158 0.162560 Te\n0.704158 0.295842 0.662560 Te\n0.312549 0.687451 0.867325 Te\n0.687451 0.312549 0.367325 Te\n0.501757 0.498243 0.763410 Te\n0.498243 0.501757 0.263410 Te\n0.046319 0.953681 0.533144 Te\n0.953681 0.046319 0.033144 Te\n",
"nsites": 18,
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"elements": [
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"Te"
],
"chemical_system": "Ba-Er-Ga-Te",
"density": 5.7411749624021455,
"density_atomic": 0.02706660837603326,
"volume": 665.0260627385627,
"volume_molar": 22.24933643822342,
"formula_full": "Ba4 Er2 Ga2 Te10",
"formula_reduced": "Ba2ErGaTe5",
"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:37:39.038000Z",
"spacegroup": 36
},
{
"id": "mp-1105722",
"created_at": "2022-09-04T14:40:33.740167Z",
"structure_string": "Ce2 Ti4 O12\n1.0\n2.177808 0.000000 -4.705165\n5.351961 4.336079 0.000000\n5.351961 -4.336079 0.000000\nCe Ti O\n2 4 12\ndirect\n0.250000 0.808180 0.191820 Ce\n0.750000 0.191820 0.808180 Ce\n0.945702 0.351583 0.190166 Ti\n0.554298 0.809834 0.648417 Ti\n0.054298 0.648417 0.809834 Ti\n0.445702 0.190166 0.351583 Ti\n0.456081 0.885769 0.393644 O\n0.043919 0.606356 0.114231 O\n0.543919 0.114231 0.606356 O\n0.956081 0.393644 0.885769 O\n0.040307 0.278496 0.451093 O\n0.459693 0.548907 0.721504 O\n0.959693 0.721504 0.548907 O\n0.540307 0.451093 0.278496 O\n0.866371 0.087920 0.187958 O\n0.633629 0.812042 0.912080 O\n0.133629 0.912080 0.812042 O\n0.366371 0.187958 0.087920 O\n",
"nsites": 18,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Ce-O-Ti",
"density": 5.046627200144553,
"density_atomic": 0.08242472853620246,
"volume": 218.38106499912908,
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"formula_full": "Ce2 Ti4 O12",
"formula_reduced": "CeTi2O6",
"formula_anonymous": "AB2C6",
"energy": -167.52705815,
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"updated_at": "2021-11-28T01:34:57.261000Z",
"spacegroup": 15
},
{
"id": "mp-1105721",
"created_at": "2022-09-04T14:46:10.664267Z",
"structure_string": "Na1 Cr2 In1 H4 O10\n1.0\n0.000000 -5.736732 0.000000\n-5.180229 2.868366 2.154372\n0.013146 0.000000 -7.434236\nNa Cr In H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.611699 0.223399 0.315661 Cr\n0.388301 0.776601 0.684339 Cr\n0.000000 0.000000 0.000000 In\n0.272228 0.544455 0.202350 H\n0.727772 0.455545 0.797650 H\n0.243032 0.486063 0.964818 H\n0.756968 0.513937 0.035182 H\n0.206338 0.412675 0.066436 O\n0.793662 0.587325 0.933564 O\n0.742332 0.484665 0.267324 O\n0.257668 0.515335 0.732676 O\n0.651053 0.302106 0.550977 O\n0.348947 0.697894 0.449023 O\n0.767476 0.045458 0.223251 O\n0.277982 0.045458 0.223251 O\n0.232524 0.954542 0.776749 O\n0.722018 0.954542 0.776749 O\n",
"nsites": 18,
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"elements": [
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"In",
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"density": 3.0525185564018584,
"density_atomic": 0.08153463710798949,
"volume": 220.76507161195423,
"volume_molar": 7.385990756325936,
"formula_full": "Na1 Cr2 In1 H4 O10",
"formula_reduced": "NaCr2In(H2O5)2",
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"spacegroup": 12
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{
"id": "mp-1105719",
"created_at": "2022-09-04T14:41:16.258791Z",
"structure_string": "K4 Cr2 O2 F10\n1.0\n4.817851 3.886328 -0.508572\n4.817851 -3.886328 -0.508572\n-0.026715 0.000000 -8.302736\nK Cr O F\n4 2 2 10\ndirect\n0.304303 0.299395 0.022363 K\n0.700605 0.695697 0.477637 K\n0.695697 0.700605 0.977637 K\n0.299395 0.304303 0.522363 K\n0.820614 0.179386 0.250000 Cr\n0.179386 0.820614 0.750000 Cr\n0.026727 0.973273 0.250000 O\n0.973273 0.026727 0.750000 O\n0.852278 0.268934 0.030990 F\n0.731066 0.147722 0.469010 F\n0.147722 0.731066 0.969010 F\n0.268934 0.852278 0.530990 F\n0.564196 0.435804 0.250000 F\n0.435804 0.564196 0.750000 F\n0.610916 0.016163 0.204392 F\n0.983837 0.389084 0.295608 F\n0.389084 0.983837 0.795608 F\n0.016163 0.610916 0.704392 F\n",
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{
"id": "mp-1105718",
"created_at": "2022-09-04T14:46:54.852409Z",
"structure_string": "Ni4 Bi4 O12\n1.0\n5.458353 0.000000 0.000000\n-0.189197 5.721864 0.000000\n-0.049931 -0.306645 7.839421\nNi Bi O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.988739 0.940860 0.770909 Bi\n0.011261 0.059140 0.229091 Bi\n0.490247 0.561090 0.278676 Bi\n0.509753 0.438910 0.721324 Bi\n0.141612 0.538893 0.748806 O\n0.858388 0.461107 0.251194 O\n0.608273 0.924382 0.241661 O\n0.391727 0.075618 0.758339 O\n0.167040 0.828813 0.029786 O\n0.832960 0.171187 0.970214 O\n0.685535 0.667145 0.912245 O\n0.314465 0.332855 0.087755 O\n0.786545 0.226424 0.587444 O\n0.213455 0.773576 0.412556 O\n0.327137 0.313112 0.457206 O\n0.672863 0.686888 0.542794 O\n",
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"formula_full": "Ni4 Bi4 O12",
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{
"id": "mp-1105716",
"created_at": "2022-09-04T14:43:42.376753Z",
"structure_string": "Y4 Ge8 Pt4\n1.0\n-4.367516 0.000000 0.000000\n0.000000 0.000000 -8.800428\n2.183758 -8.203079 4.400214\nY Ge Pt\n4 8 4\ndirect\n0.000000 0.262163 0.000000 Y\n0.000000 0.737837 0.000000 Y\n0.797278 0.297278 0.594556 Y\n0.202722 0.702722 0.405444 Y\n0.425997 0.925997 0.851994 Ge\n0.574003 0.074003 0.148006 Ge\n0.425821 0.425821 0.851642 Ge\n0.574179 0.574179 0.148358 Ge\n0.199075 0.048664 0.398150 Ge\n0.800925 0.951336 0.601850 Ge\n0.199075 0.349486 0.398150 Ge\n0.800925 0.650514 0.601850 Ge\n0.351689 0.101559 0.703378 Pt\n0.648311 0.898441 0.296622 Pt\n0.351689 0.601819 0.703378 Pt\n0.648311 0.398181 0.296622 Pt\n",
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{
"id": "mp-1105715",
"created_at": "2022-09-04T14:40:36.280590Z",
"structure_string": "Ti4 Ge4 S12\n1.0\n3.505250 0.000000 0.000000\n0.000000 9.111142 0.000000\n0.000000 0.000000 13.422029\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346581 0.952734 Ti\n0.750000 0.846581 0.547266 Ti\n0.250000 0.653419 0.047266 Ti\n0.250000 0.153419 0.452734 Ti\n0.250000 0.070879 0.839342 Ge\n0.250000 0.570879 0.660658 Ge\n0.750000 0.929121 0.160658 Ge\n0.750000 0.429121 0.339342 Ge\n0.250000 0.512827 0.892840 S\n0.250000 0.012827 0.607160 S\n0.750000 0.487173 0.107160 S\n0.750000 0.987173 0.392840 S\n0.750000 0.234877 0.786916 S\n0.750000 0.734877 0.713084 S\n0.250000 0.765123 0.213084 S\n0.250000 0.265123 0.286916 S\n0.250000 0.178312 0.008275 S\n0.250000 0.678312 0.491725 S\n0.750000 0.821688 0.991725 S\n0.750000 0.321688 0.508275 S\n",
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{
"id": "mp-1105712",
"created_at": "2022-09-04T14:43:54.185520Z",
"structure_string": "Er10 Ge6 C2\n1.0\n4.219727 -7.308781 0.000000\n4.219727 7.308781 0.000000\n0.000000 0.000000 6.410261\nEr Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.500000 Er\n0.778798 0.778798 0.750000 Er\n0.221202 0.000000 0.750000 Er\n0.000000 0.221202 0.750000 Er\n0.221202 0.221202 0.250000 Er\n0.778798 0.000000 0.250000 Er\n0.000000 0.778798 0.250000 Er\n0.407800 0.407800 0.750000 Ge\n0.592200 0.000000 0.750000 Ge\n0.000000 0.592200 0.750000 Ge\n0.592200 0.592200 0.250000 Ge\n0.407800 0.000000 0.250000 Ge\n0.000000 0.407800 0.250000 Ge\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Ge",
"C"
],
"chemical_system": "C-Er-Ge",
"density": 8.95556989386494,
"density_atomic": 0.04552369376855155,
"volume": 395.3984949357222,
"volume_molar": 13.228585515528147,
"formula_full": "Er10 Ge6 C2",
"formula_reduced": "Er5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -105.16782444,
"energy_per_atom": -5.842656913333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.16782444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0371794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.974000Z",
"spacegroup": 193
},
{
"id": "mp-1105711",
"created_at": "2022-09-04T14:46:54.108610Z",
"structure_string": "Mg4 Br8 O4\n1.0\n0.000000 -4.028688 0.000000\n-7.573483 0.000000 0.000000\n0.000000 0.000000 -12.779393\nMg Br O\n4 8 4\ndirect\n0.750000 0.280258 0.524523 Mg\n0.750000 0.780258 0.975477 Mg\n0.250000 0.719742 0.475477 Mg\n0.250000 0.219742 0.024523 Mg\n0.250000 0.141916 0.383507 Br\n0.250000 0.641916 0.116493 Br\n0.750000 0.858084 0.616493 Br\n0.750000 0.358084 0.883507 Br\n0.250000 0.461053 0.619400 Br\n0.250000 0.961053 0.880600 Br\n0.750000 0.538947 0.380600 Br\n0.750000 0.038947 0.119400 Br\n0.750000 0.094542 0.627112 O\n0.750000 0.594542 0.872888 O\n0.250000 0.905458 0.372888 O\n0.250000 0.405458 0.127112 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Br",
"O"
],
"chemical_system": "Br-Mg-O",
"density": 3.4088946005635905,
"density_atomic": 0.041034624796248996,
"volume": 389.9146167278364,
"volume_molar": 14.67575441447801,
"formula_full": "Mg4 Br8 O4",
"formula_reduced": "MgBr2O",
"formula_anonymous": "ABC2",
"energy": -56.91623369,
"energy_per_atom": -3.557264605625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.16823369,
"band_gap": 2.0818000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.212000Z",
"spacegroup": 62
}
]
}