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{
"id": "mp-1304518",
"created_at": "2022-09-04T14:48:06.254223Z",
"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n-1.109407 5.113572 -0.118917\n0.655975 -0.137060 14.313787\n5.137018 0.133788 0.037153\nLi Mn Fe O\n10 4 6 20\ndirect\n0.241457 0.250573 0.247798 Li\n0.754420 0.748010 0.754006 Li\n0.693105 0.208017 0.005072 Li\n0.190860 0.700762 0.517701 Li\n0.809525 0.300344 0.485215 Li\n0.309517 0.791453 0.996845 Li\n0.893884 0.389285 0.988384 Li\n0.411900 0.885922 0.490510 Li\n0.589259 0.113567 0.510797 Li\n0.108171 0.614717 0.003834 Li\n0.347442 0.345863 0.752742 Mn\n0.867887 0.845740 0.249157 Mn\n0.131832 0.154389 0.751957 Mn\n0.653859 0.653161 0.249062 Mn\n0.003395 0.501561 0.501938 Fe\n0.446464 0.446825 0.245058 Fe\n0.551271 0.554015 0.752729 Fe\n0.499913 0.000106 0.000445 Fe\n0.955469 0.944649 0.746403 Fe\n0.044371 0.055100 0.254368 Fe\n0.681031 0.427832 0.607520 O\n0.155456 0.926702 0.126046 O\n0.844693 0.074153 0.874569 O\n0.308442 0.567447 0.366378 O\n0.224360 0.463419 0.868190 O\n0.750661 0.967165 0.372864 O\n0.249136 0.033686 0.628032 O\n0.759699 0.528328 0.150111 O\n0.013444 0.262310 0.865469 O\n0.579422 0.778354 0.355508 O\n0.422917 0.221732 0.647485 O\n0.986696 0.738240 0.134092 O\n0.342407 0.119830 0.107831 O\n0.872792 0.623007 0.602664 O\n0.144341 0.378753 0.392856 O\n0.657591 0.880994 0.892909 O\n0.558403 0.330367 0.106579 O\n0.078169 0.833401 0.600462 O\n0.923082 0.167683 0.399150 O\n0.443259 0.672539 0.897262 O\n",
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"formula_full": "Li10 Mn4 Fe6 O20",
"formula_reduced": "Li5Mn2Fe3O10",
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"updated_at": "2021-11-28T01:38:28.270000Z",
"spacegroup": 1
},
{
"id": "mp-1211578",
"created_at": "2022-09-04T14:48:09.155225Z",
"structure_string": "La4 In8 Cl20\n1.0\n8.203134 0.000000 0.000000\n0.000000 9.002182 0.000000\n0.000000 0.000000 13.039983\nLa In Cl\n4 8 20\ndirect\n0.924348 0.750000 0.506092 La\n0.075652 0.250000 0.493908 La\n0.424348 0.250000 0.993908 La\n0.575652 0.750000 0.006092 La\n0.951003 0.006098 0.829042 In\n0.048997 0.993902 0.170958 In\n0.451003 0.993902 0.670958 In\n0.048997 0.506098 0.170958 In\n0.548997 0.006098 0.329042 In\n0.951003 0.493902 0.829042 In\n0.548997 0.493902 0.329042 In\n0.451003 0.506098 0.670958 In\n0.125757 0.750000 0.681150 Cl\n0.874243 0.250000 0.318850 Cl\n0.625757 0.250000 0.818850 Cl\n0.374243 0.750000 0.181150 Cl\n0.835897 0.042658 0.577295 Cl\n0.164103 0.957342 0.422705 Cl\n0.335897 0.957342 0.922705 Cl\n0.164103 0.542658 0.422705 Cl\n0.664103 0.042658 0.077295 Cl\n0.835897 0.457342 0.577295 Cl\n0.664103 0.457342 0.077295 Cl\n0.335897 0.542658 0.922705 Cl\n0.574886 0.750000 0.507067 Cl\n0.425114 0.250000 0.492933 Cl\n0.074886 0.250000 0.992933 Cl\n0.925114 0.750000 0.007067 Cl\n0.664558 0.750000 0.794018 Cl\n0.335442 0.250000 0.205982 Cl\n0.164558 0.250000 0.705982 Cl\n0.835442 0.750000 0.294018 Cl\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Cl-In-La",
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"density_atomic": 0.0332311490411139,
"volume": 962.9519569247905,
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"formula_full": "La4 In8 Cl20",
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"energy": -142.87578258,
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"spacegroup": 62
},
{
"id": "mp-1216004",
"created_at": "2022-09-04T14:48:00.389365Z",
"structure_string": "Y1 Th1 B8 Rh8\n1.0\n5.363008 0.000000 0.000000\n0.000000 5.363008 0.000000\n0.000000 0.000000 7.558280\nY Th B Rh\n1 1 8 8\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Th\n0.333622 0.000000 0.151387 B\n0.666378 0.000000 0.151387 B\n0.500000 0.831926 0.650193 B\n0.500000 0.168074 0.650193 B\n0.168074 0.500000 0.349807 B\n0.831926 0.500000 0.349807 B\n0.000000 0.666378 0.848613 B\n0.000000 0.333622 0.848613 B\n0.750598 0.000000 0.853265 Rh\n0.249402 0.000000 0.853265 Rh\n0.500000 0.250107 0.357535 Rh\n0.500000 0.749893 0.357535 Rh\n0.749893 0.500000 0.642465 Rh\n0.250107 0.500000 0.642465 Rh\n0.000000 0.249402 0.146735 Rh\n0.000000 0.750598 0.146735 Rh\n",
"nsites": 18,
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"elements": [
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"B",
"Rh"
],
"chemical_system": "B-Rh-Th-Y",
"density": 9.400542795824554,
"density_atomic": 0.08280043892429939,
"volume": 217.39015195869393,
"volume_molar": 7.273078305183582,
"formula_full": "Y1 Th1 B8 Rh8",
"formula_reduced": "YTh(BRh)8",
"formula_anonymous": "ABC8D8",
"energy": -136.65294245,
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"updated_at": "2021-11-28T01:38:28.278000Z",
"spacegroup": 115
},
{
"id": "mp-1181592",
"created_at": "2022-09-04T14:48:04.026736Z",
"structure_string": "Cs1 V1 Cu3 Se4\n1.0\n6.273105 -0.001832 0.001860\n-0.001833 6.272754 -0.003085\n0.001859 -0.003084 6.271854\nCs V Cu Se\n1 1 3 4\ndirect\n0.500336 0.499801 0.500196 Cs\n0.999892 0.000071 0.999912 V\n0.999802 0.499706 0.999845 Cu\n0.999648 0.000156 0.500286 Cu\n0.500406 0.000210 0.999875 Cu\n0.213098 0.213229 0.213121 Se\n0.786863 0.786862 0.213125 Se\n0.213055 0.786801 0.786788 Se\n0.786900 0.213163 0.786851 Se\n",
"nsites": 9,
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"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cs-Cu-Se-V",
"density": 4.6447901345149045,
"density_atomic": 0.036467495389017564,
"volume": 246.79512272483652,
"volume_molar": 16.51372186589378,
"formula_full": "Cs1 V1 Cu3 Se4",
"formula_reduced": "CsVCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -41.65297225,
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"updated_at": "2021-11-28T01:38:28.283000Z",
"spacegroup": 215
},
{
"id": "mp-1214796",
"created_at": "2022-09-04T14:48:15.272017Z",
"structure_string": "Cs4 Sb2 F10\n1.0\n3.399737 -7.539014 0.000000\n3.399737 7.539014 0.000000\n0.000000 0.000000 7.183700\nCs Sb F\n4 2 10\ndirect\n0.246021 0.753979 0.250000 Cs\n0.753979 0.246021 0.750000 Cs\n0.565570 0.434430 0.250000 Cs\n0.434430 0.565570 0.750000 Cs\n0.904965 0.095035 0.250000 Sb\n0.095035 0.904965 0.750000 Sb\n0.103477 0.338007 0.046082 F\n0.896523 0.661993 0.953918 F\n0.896523 0.661993 0.546082 F\n0.661993 0.896523 0.453918 F\n0.103477 0.338007 0.453918 F\n0.338007 0.103477 0.546082 F\n0.338007 0.103477 0.953918 F\n0.661993 0.896523 0.046082 F\n0.772288 0.227712 0.250000 F\n0.227712 0.772288 0.750000 F\n",
"nsites": 16,
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"elements": [
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"Sb",
"F"
],
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"density": 4.352061121799091,
"density_atomic": 0.04344921435988842,
"volume": 368.24601401241745,
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"formula_full": "Cs4 Sb2 F10",
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"spacegroup": 63
},
{
"id": "mp-1192808",
"created_at": "2022-09-04T14:48:01.190033Z",
"structure_string": "Gd4 W4 Br4 O16\n1.0\n7.018475 0.000000 0.000000\n-0.371211 7.392841 0.000000\n-3.403255 -3.197474 10.228676\nGd W Br O\n4 4 4 16\ndirect\n0.649334 0.121740 0.730253 Gd\n0.350666 0.878260 0.269747 Gd\n0.387911 0.651707 0.768591 Gd\n0.612089 0.348293 0.231409 Gd\n0.732136 0.814145 0.133512 W\n0.267864 0.185855 0.866488 W\n0.771247 0.590771 0.628475 W\n0.228753 0.409229 0.371525 W\n0.261112 0.991763 0.517548 Br\n0.738888 0.008237 0.482452 Br\n0.195214 0.717419 0.981092 Br\n0.804786 0.282581 0.018908 Br\n0.665606 0.728630 0.958449 O\n0.334394 0.271370 0.041551 O\n0.002824 0.867249 0.206851 O\n0.997176 0.132751 0.793149 O\n0.625813 0.648603 0.200058 O\n0.374187 0.351397 0.799942 O\n0.392741 0.979197 0.817078 O\n0.607259 0.020803 0.182922 O\n0.040515 0.645102 0.674428 O\n0.959485 0.354898 0.325572 O\n0.709809 0.414813 0.701239 O\n0.290191 0.585187 0.298761 O\n0.670758 0.503606 0.451446 O\n0.329242 0.496394 0.548554 O\n0.656436 0.794663 0.700514 O\n0.343564 0.205337 0.299486 O\n",
"nsites": 28,
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],
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"volume": 530.7298877284368,
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"formula_full": "Gd4 W4 Br4 O16",
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{
"id": "mp-1018721",
"created_at": "2022-09-04T14:48:09.152057Z",
"structure_string": "Hf2 O4\n1.0\n3.593328 0.000000 0.000000\n0.000000 3.593328 0.000000\n0.000000 0.000000 5.224673\nHf O\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.695308 O\n0.500000 0.000000 0.804692 O\n0.500000 0.000000 0.304692 O\n0.000000 0.500000 0.195308 O\n",
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"formula_full": "Hf2 O4",
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{
"id": "mp-1225046",
"created_at": "2022-09-04T14:48:07.169507Z",
"structure_string": "Er2 B1 Pd6\n1.0\n4.283346 0.000000 0.000000\n0.000000 4.283346 0.000000\n0.000000 0.000000 8.083784\nEr B Pd\n2 1 6\ndirect\n0.000000 0.000000 0.990276 Er\n0.000000 0.000000 0.509724 Er\n0.500000 0.500000 0.250000 B\n0.500000 0.500000 0.989872 Pd\n0.500000 0.500000 0.510128 Pd\n0.500000 0.000000 0.250000 Pd\n0.500000 0.000000 0.750000 Pd\n0.000000 0.500000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n",
"nsites": 9,
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"volume": 148.31361313056968,
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"energy": -54.32266459,
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{
"id": "mp-541323",
"created_at": "2022-09-04T14:48:03.611760Z",
"structure_string": "Sr4 Nd2 Ga2 Cu4 O14\n1.0\n-2.734674 2.794594 11.643439\n2.734674 -2.794594 11.643439\n2.734674 2.794594 -11.643439\nSr Nd Ga Cu O\n4 2 2 4 14\ndirect\n0.633536 0.653033 0.981330 Sr\n0.366464 0.347793 0.019497 Sr\n0.171703 0.153033 0.019497 Sr\n0.828297 0.847793 0.981330 Sr\n0.500000 0.499197 0.999197 Nd\n0.000000 0.999197 0.999197 Nd\n0.820820 0.282538 0.603358 Ga\n0.179180 0.782538 0.461719 Ga\n0.576512 0.073587 0.499689 Cu\n0.423488 0.923177 0.497075 Cu\n0.073899 0.573587 0.497075 Cu\n0.926101 0.423177 0.499689 Cu\n0.130052 0.131001 0.761053 O\n0.869948 0.631001 0.000948 O\n0.818010 0.816320 0.499134 O\n0.181990 0.681124 0.998310 O\n0.817186 0.316320 0.998310 O\n0.182814 0.181124 0.499134 O\n0.317121 0.314761 0.501200 O\n0.682879 0.184080 0.997641 O\n0.313561 0.814761 0.997641 O\n0.686439 0.684080 0.501200 O\n0.224282 0.643740 0.513108 O\n0.775718 0.288825 0.419457 O\n0.630632 0.143740 0.419457 O\n0.369368 0.788825 0.513108 O\n",
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"formula_full": "Sr4 Nd2 Ga2 Cu4 O14",
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{
"id": "mp-1187766",
"created_at": "2022-09-04T14:47:58.200869Z",
"structure_string": "Y3 Ga1\n1.0\n4.757077 0.000000 0.000000\n0.000000 4.757077 0.000000\n0.000000 0.000000 4.757077\nY Ga\n3 1\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "mp-1206569",
"created_at": "2022-09-04T14:48:04.454329Z",
"structure_string": "Tm4 Mg2 Si4\n1.0\n0.000000 0.000000 4.180360\n7.078483 0.000000 0.000000\n0.000000 7.078483 0.000000\nTm Mg Si\n4 2 4\ndirect\n0.500000 0.178223 0.678223 Tm\n0.500000 0.821777 0.321777 Tm\n0.500000 0.321777 0.178223 Tm\n0.500000 0.678223 0.821777 Tm\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.619330 0.119330 Si\n0.000000 0.380670 0.880670 Si\n0.000000 0.880670 0.619330 Si\n0.000000 0.119330 0.380670 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Si"
],
"chemical_system": "Mg-Si-Tm",
"density": 6.633137553073974,
"density_atomic": 0.04774258497204028,
"volume": 209.4566099815573,
"volume_molar": 12.613771884213591,
"formula_full": "Tm4 Mg2 Si4",
"formula_reduced": "Tm2MgSi2",
"formula_anonymous": "AB2C2",
"energy": -49.43878784,
"energy_per_atom": -4.943878784000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.72278784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.299000Z",
"spacegroup": 127
},
{
"id": "mp-1209936",
"created_at": "2022-09-04T14:48:07.458523Z",
"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.799690 0.000000 0.000000\n0.000000 5.479871 0.000000\n0.000000 5.472887 7.860904\nNd Ni Pt O\n4 2 2 12\ndirect\n0.432196 0.232173 0.749027 Nd\n0.567804 0.767827 0.250973 Nd\n0.932196 0.767827 0.750973 Nd\n0.067804 0.232173 0.249027 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.032999 0.353756 0.750691 O\n0.967001 0.646244 0.249309 O\n0.532999 0.646244 0.749309 O\n0.467001 0.353756 0.250691 O\n0.703014 0.862373 0.946000 O\n0.296986 0.137627 0.054000 O\n0.203014 0.137627 0.554000 O\n0.796986 0.862373 0.446000 O\n0.197667 0.749269 0.947549 O\n0.802333 0.250731 0.052451 O\n0.697667 0.250731 0.552451 O\n0.302333 0.749269 0.447549 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Ni",
"Pt",
"O"
],
"chemical_system": "Nd-Ni-O-Pt",
"density": 8.484526605102698,
"density_atomic": 0.08005388029030075,
"volume": 249.83173741826954,
"volume_molar": 7.52260944524089,
"formula_full": "Nd4 Ni2 Pt2 O12",
"formula_reduced": "Nd2NiPtO6",
"formula_anonymous": "ABC2D6",
"energy": -151.89776178,
"energy_per_atom": -7.5948880889999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.57176178,
"band_gap": 1.8452,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.303000Z",
"spacegroup": 14
}
]
}