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"results": [
{
"id": "mp-1105165",
"created_at": "2022-09-04T14:45:40.373826Z",
"structure_string": "Sr4 Yb2 Mo2 O12\n1.0\n5.814734 0.000000 0.000000\n0.000000 5.887663 0.000000\n-5.773517 0.000000 8.249036\nSr Yb Mo O\n4 2 2 12\ndirect\n0.241777 0.460083 0.750333 Sr\n0.241777 0.039917 0.250333 Sr\n0.758223 0.539917 0.249667 Sr\n0.758223 0.960083 0.749667 Sr\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.773255 0.191630 0.541829 O\n0.773255 0.308370 0.041829 O\n0.226745 0.808370 0.458171 O\n0.226745 0.691630 0.958171 O\n0.140632 0.229540 0.953783 O\n0.140632 0.270460 0.453783 O\n0.859368 0.770460 0.046217 O\n0.859368 0.729540 0.546217 O\n0.311757 0.024295 0.728891 O\n0.311757 0.475705 0.228891 O\n0.688243 0.975705 0.271109 O\n0.688243 0.524295 0.771109 O\n",
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"formula_full": "Sr4 Yb2 Mo2 O12",
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"updated_at": "2021-11-28T01:37:17.140000Z",
"spacegroup": 14
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{
"id": "mp-1105163",
"created_at": "2022-09-04T14:42:12.008063Z",
"structure_string": "Cu4 Sn4 Pd8\n1.0\n3.965487 0.000000 0.000000\n0.000000 7.949807 0.000000\n0.000000 0.000000 8.051940\nCu Sn Pd\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.248977 0.500000 Cu\n0.500000 0.751023 0.500000 Cu\n0.000000 0.249662 0.751780 Sn\n0.000000 0.750338 0.248220 Sn\n0.000000 0.249662 0.248220 Sn\n0.000000 0.750338 0.751780 Sn\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.746477 Pd\n0.500000 0.000000 0.253523 Pd\n0.500000 0.245319 0.000000 Pd\n0.500000 0.754681 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.729792 Pd\n0.500000 0.500000 0.270208 Pd\n",
"nsites": 16,
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"elements": [
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"Sn",
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],
"chemical_system": "Cu-Pd-Sn",
"density": 10.338512944722154,
"density_atomic": 0.0630327618844176,
"volume": 253.83625152486582,
"volume_molar": 9.553985229209417,
"formula_full": "Cu4 Sn4 Pd8",
"formula_reduced": "CuSnPd2",
"formula_anonymous": "ABC2",
"energy": -79.35005816,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:37.967000Z",
"spacegroup": 47
},
{
"id": "mp-1105162",
"created_at": "2022-09-04T14:48:30.308063Z",
"structure_string": "Ba1 Fe2 P2 O8\n1.0\n-2.414380 -4.293324 -0.031340\n2.411909 -4.291794 0.042865\n0.119883 -2.873072 8.079291\nBa Fe P O\n1 2 2 8\ndirect\n0.000067 0.999913 0.000082 Ba\n0.180490 0.182401 0.493368 Fe\n0.819303 0.817594 0.506620 Fe\n0.578677 0.572389 0.276681 P\n0.421300 0.427630 0.723391 P\n0.645233 0.631567 0.087171 O\n0.355123 0.368671 0.912774 O\n0.564256 0.850878 0.336235 O\n0.852024 0.239203 0.350968 O\n0.249596 0.567560 0.335711 O\n0.435752 0.148820 0.664016 O\n0.147853 0.760690 0.649037 O\n0.750326 0.432685 0.663946 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Ba-Fe-O-P",
"density": 4.357909066315654,
"density_atomic": 0.07772267592689917,
"volume": 167.26135384513708,
"volume_molar": 7.748241665873713,
"formula_full": "Ba1 Fe2 P2 O8",
"formula_reduced": "BaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -103.42891242,
"energy_per_atom": -7.9560701861538465,
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"updated_at": "2021-11-28T01:39:52.074000Z",
"spacegroup": 2
},
{
"id": "mp-1105161",
"created_at": "2022-09-04T14:44:48.400948Z",
"structure_string": "Tl1 Cu2 Se2 O10\n1.0\n3.141260 4.920350 0.000000\n-3.141260 4.920350 0.000000\n0.000000 4.439010 7.670740\nTl Cu Se O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.062580 0.062580 0.731404 Se\n0.937420 0.937420 0.268596 Se\n0.170324 0.170324 0.827573 O\n0.829676 0.829676 0.172427 O\n0.168021 0.168021 0.517858 O\n0.831979 0.831979 0.482142 O\n0.720329 0.170459 0.789744 O\n0.170459 0.720329 0.789744 O\n0.279671 0.829541 0.210256 O\n0.829541 0.279671 0.210256 O\n0.686304 0.686304 0.956604 O\n0.313696 0.313696 0.043396 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se-Tl",
"density": 4.547650567326445,
"density_atomic": 0.0632592618631026,
"volume": 237.1194281789287,
"volume_molar": 9.51977715616146,
"formula_full": "Tl1 Cu2 Se2 O10",
"formula_reduced": "TlCu2(SeO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -81.20960309,
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"updated_at": "2021-11-28T01:36:48.318000Z",
"spacegroup": 12
},
{
"id": "mp-1105160",
"created_at": "2022-09-04T14:39:43.473449Z",
"structure_string": "Sr4 Ir4 O12\n1.0\n0.000000 0.000000 5.641677\n5.688867 0.000000 0.000000\n0.000000 7.943546 0.000000\nSr Ir O\n4 4 12\ndirect\n0.989901 0.041654 0.250000 Sr\n0.510099 0.541654 0.250000 Sr\n0.010099 0.958346 0.750000 Sr\n0.489901 0.458346 0.750000 Sr\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.417272 0.984392 0.250000 O\n0.082728 0.484392 0.250000 O\n0.582728 0.015608 0.750000 O\n0.917272 0.515608 0.750000 O\n0.788291 0.787726 0.044530 O\n0.711709 0.287726 0.455470 O\n0.211709 0.212274 0.544530 O\n0.288291 0.712274 0.955470 O\n0.211709 0.212274 0.955470 O\n0.288291 0.712274 0.544530 O\n0.788291 0.787726 0.455470 O\n0.711709 0.287726 0.044530 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-O-Sr",
"density": 8.541148204505298,
"density_atomic": 0.0784479469521994,
"volume": 254.9461238569644,
"volume_molar": 7.6766072204151685,
"formula_full": "Sr4 Ir4 O12",
"formula_reduced": "SrIrO3",
"formula_anonymous": "ABC3",
"energy": -141.62312228,
"energy_per_atom": -7.081156114,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:37.170000Z",
"spacegroup": 62
},
{
"id": "mp-1105158",
"created_at": "2022-09-04T14:42:58.139643Z",
"structure_string": "Sr4 Sc2 Ga2 O10\n1.0\n-5.758791 0.000000 0.000000\n0.000000 0.000000 -5.980756\n2.879395 -7.636466 2.990378\nSr Sc Ga O\n4 2 2 10\ndirect\n0.114974 0.632177 0.222802 Sr\n0.892172 0.367823 0.777198 Sr\n0.392172 0.909375 0.777198 Sr\n0.614974 0.090625 0.222802 Sr\n0.498933 0.500000 0.000000 Sc\n0.998933 0.000000 0.000000 Sc\n0.281668 0.321513 0.500000 Ga\n0.781668 0.678487 0.500000 Ga\n0.238899 0.741202 0.976180 O\n0.262719 0.258798 0.023820 O\n0.762719 0.265022 0.023820 O\n0.738899 0.734978 0.976180 O\n0.624569 0.711312 0.287834 O\n0.336736 0.288688 0.712166 O\n0.836736 0.923479 0.712166 O\n0.124569 0.076521 0.287834 O\n0.104829 0.592856 0.500000 O\n0.604829 0.407144 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sc-Sr",
"density": 4.670918415231355,
"density_atomic": 0.068437270593129,
"volume": 263.0145802718084,
"volume_molar": 8.799504579606385,
"formula_full": "Sr4 Sc2 Ga2 O10",
"formula_reduced": "Sr2ScGaO5",
"formula_anonymous": "ABC2D5",
"energy": -132.54679969,
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"updated_at": "2021-11-28T01:35:59.210000Z",
"spacegroup": 46
},
{
"id": "mp-1105157",
"created_at": "2022-09-04T14:44:19.706042Z",
"structure_string": "Rb2 Nd2 Mn2 W2 O12\n1.0\n5.563592 0.000000 -0.210239\n0.000000 5.674125 0.000000\n0.013917 0.000000 9.622665\nRb Nd Mn W O\n2 2 2 2 12\ndirect\n0.232543 0.772019 0.010126 Rb\n0.767457 0.272019 0.989874 Rb\n0.263362 0.816982 0.500256 Nd\n0.736638 0.316982 0.499744 Nd\n0.747536 0.777402 0.298457 Mn\n0.252464 0.277402 0.701543 Mn\n0.771247 0.768232 0.727044 W\n0.228753 0.268232 0.272956 W\n0.556401 0.033247 0.661161 O\n0.443599 0.533247 0.338838 O\n0.510323 0.059595 0.339407 O\n0.489677 0.559595 0.660593 O\n0.949903 0.460436 0.264633 O\n0.050097 0.960436 0.735367 O\n0.949696 0.478199 0.738738 O\n0.050304 0.978199 0.261262 O\n0.848028 0.736305 0.510015 O\n0.151972 0.236305 0.489985 O\n0.702477 0.780974 0.911372 O\n0.297523 0.280974 0.088628 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Rb2 Nd2 Mn2 W2 O12",
"formula_reduced": "RbNdMnWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:36:27.021000Z",
"spacegroup": 4
},
{
"id": "mp-1105156",
"created_at": "2022-09-04T14:42:23.086444Z",
"structure_string": "Eu4 Si10 Pt6\n1.0\n-3.044156 5.090364 5.903736\n3.044156 -5.090364 5.903736\n3.044156 5.090364 -5.903736\nEu Si Pt\n4 10 6\ndirect\n0.104009 0.870645 0.233364 Eu\n0.895991 0.129355 0.766636 Eu\n0.637281 0.370645 0.266636 Eu\n0.362719 0.629355 0.733364 Eu\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.270135 0.020135 0.750000 Si\n0.729865 0.479865 0.750000 Si\n0.729865 0.979865 0.250000 Si\n0.270135 0.520135 0.250000 Si\n0.760753 0.611674 0.149079 Si\n0.239247 0.388326 0.850921 Si\n0.462595 0.111674 0.350921 Si\n0.537405 0.888326 0.649079 Si\n0.500000 0.750000 0.250000 Pt\n0.500000 0.250000 0.750000 Pt\n0.023320 0.635656 0.387664 Pt\n0.976680 0.364344 0.612336 Pt\n0.247992 0.135656 0.112336 Pt\n0.752008 0.864344 0.887664 Pt\n",
"nsites": 20,
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"elements": [
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"density": 9.344329137816313,
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"volume": 365.9339160251159,
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"formula_full": "Eu4 Si10 Pt6",
"formula_reduced": "Eu2Si5Pt3",
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"updated_at": "2021-11-28T01:35:48.827000Z",
"spacegroup": 72
},
{
"id": "mp-1105153",
"created_at": "2022-09-04T14:45:23.741766Z",
"structure_string": "Sr4 Os4 O12\n1.0\n5.585676 0.000000 0.000000\n0.000000 5.651719 0.000000\n0.000000 0.000000 7.970104\nSr Os O\n4 4 12\ndirect\n0.975593 0.503349 0.250000 Sr\n0.475593 0.996651 0.250000 Sr\n0.024407 0.496651 0.750000 Sr\n0.524407 0.003349 0.750000 Sr\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.505840 0.430511 0.250000 O\n0.005840 0.069489 0.250000 O\n0.494160 0.569489 0.750000 O\n0.994160 0.930511 0.750000 O\n0.216102 0.716955 0.034515 O\n0.716102 0.783045 0.465485 O\n0.783898 0.283045 0.534515 O\n0.283898 0.216955 0.965485 O\n0.783898 0.283045 0.965485 O\n0.283898 0.216955 0.534515 O\n0.216102 0.716955 0.465485 O\n0.716102 0.783045 0.034515 O\n",
"nsites": 20,
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"elements": [
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"density": 8.602092833802455,
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"volume": 251.60559242284313,
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"formula_full": "Sr4 Os4 O12",
"formula_reduced": "SrOsO3",
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"energy": -153.09880113,
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"updated_at": "2021-11-28T01:37:05.653000Z",
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{
"id": "mp-1105151",
"created_at": "2022-09-04T14:42:45.561729Z",
"structure_string": "Co6 Se8 Cl4 O20\n1.0\n7.164577 0.000009 -2.276086\n3.523164 -7.031574 4.801302\n-3.523173 -7.031546 -4.801258\nCo Se Cl O\n6 8 4 20\ndirect\n0.500004 0.500005 0.499999 Co\n0.999995 0.999990 0.999997 Co\n0.749748 0.121738 0.621846 Co\n0.250288 0.621854 0.121748 Co\n0.250257 0.878259 0.378165 Co\n0.749775 0.378164 0.878266 Co\n0.268698 0.227429 0.451935 Se\n0.768715 0.727391 0.951966 Se\n0.768741 0.048019 0.272609 Se\n0.268662 0.548086 0.772569 Se\n0.731305 0.772568 0.548058 Se\n0.231241 0.272605 0.048001 Se\n0.231259 0.951989 0.727395 Se\n0.731294 0.451947 0.227427 Se\n0.329092 0.873680 0.126331 Cl\n0.828879 0.373768 0.626224 Cl\n0.171119 0.626210 0.373786 Cl\n0.670901 0.126310 0.873697 Cl\n0.249989 0.139436 0.639309 O\n0.750019 0.639309 0.139435 O\n0.750017 0.860564 0.360691 O\n0.249993 0.360694 0.860561 O\n0.479954 0.273586 0.510584 O\n0.979869 0.773358 0.010471 O\n0.979898 0.989509 0.226627 O\n0.479919 0.489437 0.726412 O\n0.520052 0.726415 0.489417 O\n0.020090 0.226609 0.989495 O\n0.020107 0.010485 0.773372 O\n0.520057 0.510610 0.273604 O\n0.329706 0.081301 0.367911 O\n0.829385 0.581484 0.867649 O\n0.829379 0.132343 0.418510 O\n0.329718 0.632082 0.918714 O\n0.670298 0.918700 0.632082 O\n0.170641 0.418499 0.132336 O\n0.170628 0.867657 0.581495 O\n0.670307 0.367911 0.081306 O\n",
"nsites": 38,
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"elements": [
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"volume": 596.5318817834684,
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"formula_full": "Co6 Se8 Cl4 O20",
"formula_reduced": "Co3Se4(ClO5)2",
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"energy": -224.63518141,
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},
{
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"created_at": "2022-09-04T14:46:20.952240Z",
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"formula_full": "Sr4 Y2 Os2 O12",
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"chemical_system": "N-O-Sm",
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"volume": 199.93714518321906,
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"formula_full": "Sm2 N2 O10",
"formula_reduced": "SmNO5",
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"updated_at": "2021-11-28T01:35:15.771000Z",
"spacegroup": 4
}
]
}