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{
"id": "mp-26974",
"created_at": "2022-09-04T14:39:08.237949Z",
"structure_string": "Cr2 P4 O14\n1.0\n0.043313 -0.000470 4.800775\n6.675407 0.000123 -2.014417\n-0.000092 8.024498 -0.000790\nCr P O\n2 4 14\ndirect\n0.219723 0.727516 0.505195 Cr\n0.780234 0.272488 0.005168 Cr\n0.613000 0.491902 0.687933 P\n0.387015 0.508068 0.187867 P\n0.233812 0.103849 0.771145 P\n0.766171 0.896225 0.271102 P\n0.279475 0.511923 0.365612 O\n0.720600 0.488030 0.865613 O\n0.139804 0.913492 0.671752 O\n0.860130 0.086466 0.171741 O\n0.972350 0.171551 0.826344 O\n0.027723 0.828479 0.326322 O\n0.430185 0.093294 0.922905 O\n0.569855 0.906695 0.422921 O\n0.419056 0.269764 0.642149 O\n0.580889 0.730237 0.142136 O\n0.582001 0.366355 0.178696 O\n0.418042 0.633682 0.678780 O\n0.145052 0.460821 0.057911 O\n0.854887 0.539162 0.557907 O\n",
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{
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"structure_string": "Cd8 Si8 O24\n1.0\n5.519971 0.000000 0.000000\n0.000000 9.745057 0.000000\n0.000000 0.000000 9.852316\nCd Si O\n8 8 24\ndirect\n0.250000 0.897398 0.000000 Cd\n0.250000 0.277742 0.000000 Cd\n0.750000 0.722258 0.000000 Cd\n0.750000 0.102602 0.000000 Cd\n0.250000 0.397398 0.500000 Cd\n0.250000 0.777742 0.500000 Cd\n0.750000 0.222258 0.500000 Cd\n0.750000 0.602602 0.500000 Cd\n0.083362 0.583261 0.209795 Si\n0.583362 0.416739 0.209795 Si\n0.083362 0.083261 0.290205 Si\n0.583362 0.916739 0.290205 Si\n0.416638 0.083261 0.709795 Si\n0.916638 0.916739 0.709795 Si\n0.916638 0.416739 0.790205 Si\n0.416638 0.583261 0.790205 Si\n0.091056 0.090375 0.124630 O\n0.591056 0.909625 0.124630 O\n0.568192 0.270252 0.131635 O\n0.068192 0.729748 0.131635 O\n0.826837 0.504390 0.158183 O\n0.326837 0.495610 0.158183 O\n0.326837 0.995610 0.341817 O\n0.826837 0.004390 0.341817 O\n0.068192 0.229748 0.368365 O\n0.568192 0.770252 0.368365 O\n0.091056 0.590375 0.375370 O\n0.591056 0.409625 0.375370 O\n0.908944 0.409625 0.624630 O\n0.408944 0.590375 0.624630 O\n0.431808 0.229748 0.631635 O\n0.931808 0.770252 0.631635 O\n0.173163 0.995610 0.658183 O\n0.673163 0.004390 0.658183 O\n0.173163 0.495610 0.841817 O\n0.673163 0.504390 0.841817 O\n0.931808 0.270252 0.868365 O\n0.431808 0.729748 0.868365 O\n0.408944 0.090375 0.875370 O\n0.908944 0.909625 0.875370 O\n",
"nsites": 40,
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"elements": [
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"density": 4.724748711745973,
"density_atomic": 0.07547454068362586,
"volume": 529.9800388010572,
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"formula_full": "Cd8 Si8 O24",
"formula_reduced": "CdSiO3",
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"spacegroup": 60
},
{
"id": "mp-1217982",
"created_at": "2022-09-04T14:39:08.359918Z",
"structure_string": "Sr1 Nd1 Mn1 O4\n1.0\n-1.928475 1.928475 6.400513\n1.928475 -1.928475 6.400513\n1.928475 1.928475 -6.400513\nSr Nd Mn O\n1 1 1 4\ndirect\n0.645301 0.645301 0.000000 Sr\n0.358566 0.358566 0.000000 Nd\n0.002721 0.002721 0.000000 Mn\n0.832681 0.832681 0.000000 O\n0.177260 0.177260 0.000000 O\n0.991735 0.491735 0.500000 O\n0.491735 0.991735 0.500000 O\n",
"nsites": 7,
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"density": 6.117908324209578,
"density_atomic": 0.07351826312439624,
"volume": 95.21443655647417,
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"formula_full": "Sr1 Nd1 Mn1 O4",
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"energy": -56.27540006,
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"spacegroup": 107
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{
"id": "mp-973019",
"created_at": "2022-09-04T14:39:08.439291Z",
"structure_string": "Li1 Sm1 Cu2 P2\n1.0\n2.006087 -3.474644 0.000000\n2.006087 3.474644 0.000000\n0.000000 0.000000 6.665713\nLi Sm Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.659291 Cu\n0.666667 0.333333 0.340709 Cu\n0.333333 0.666667 0.267351 P\n0.666667 0.333333 0.732649 P\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.06456758836479382,
"volume": 92.9258804913266,
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"formula_full": "Li1 Sm1 Cu2 P2",
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"formula_anonymous": "ABC2D2",
"energy": -30.45395972,
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"updated_at": "2021-11-28T01:34:40.399000Z",
"spacegroup": 164
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{
"id": "mp-1038085",
"created_at": "2022-09-04T14:39:08.224427Z",
"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.636140 0.000000 0.000000\n0.000000 8.636140 0.000000\n0.000000 0.000000 8.600862\nSr Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256840 0.000000 0.245105 Mg\n0.256840 0.000000 0.754895 Mg\n0.743160 0.000000 0.245105 Mg\n0.743160 0.000000 0.754895 Mg\n0.250329 0.500000 0.249463 Mg\n0.250329 0.500000 0.750537 Mg\n0.749671 0.500000 0.249463 Mg\n0.749671 0.500000 0.750537 Mg\n0.000000 0.256840 0.245105 Mg\n0.000000 0.256840 0.754895 Mg\n0.500000 0.250329 0.249463 Mg\n0.500000 0.250329 0.750537 Mg\n0.000000 0.743160 0.245105 Mg\n0.000000 0.743160 0.754895 Mg\n0.500000 0.749671 0.249463 Mg\n0.500000 0.749671 0.750537 Mg\n0.249841 0.249841 0.000000 Mg\n0.254928 0.254928 0.500000 Mg\n0.750159 0.249841 0.000000 Mg\n0.745072 0.254928 0.500000 Mg\n0.249841 0.750159 0.000000 Mg\n0.254928 0.745072 0.500000 Mg\n0.750159 0.750159 0.000000 Mg\n0.745072 0.745072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.261637 0.000000 O\n0.000000 0.269923 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.253450 0.500000 O\n0.000000 0.738363 0.000000 O\n0.000000 0.730077 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.746550 0.500000 O\n0.248946 0.248946 0.250480 O\n0.248946 0.248946 0.749520 O\n0.751054 0.248946 0.250480 O\n0.751054 0.248946 0.749520 O\n0.248946 0.751054 0.250480 O\n0.248946 0.751054 0.749520 O\n0.751054 0.751054 0.250480 O\n0.751054 0.751054 0.749520 O\n0.000000 0.000000 0.233948 O\n0.000000 0.000000 0.766052 O\n0.500000 0.000000 0.247791 O\n0.500000 0.000000 0.752209 O\n0.000000 0.500000 0.247791 O\n0.000000 0.500000 0.752209 O\n0.500000 0.500000 0.249819 O\n0.500000 0.500000 0.750181 O\n0.261637 0.000000 0.000000 O\n0.269923 0.000000 0.500000 O\n0.738363 0.000000 0.000000 O\n0.730077 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.253450 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.746550 0.500000 0.500000 O\n",
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"formula_full": "Sr1 Mg30 Mn1 O32",
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"energy": -407.76663928,
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"spacegroup": 123
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{
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"structure_string": "Er6 I7\n1.0\n1.975361 11.039651 0.000000\n-1.975361 11.039651 0.000000\n0.000000 6.669733 10.538372\nEr I\n6 7\ndirect\n0.132302 0.132302 0.446821 Er\n0.312287 0.312287 0.375941 Er\n0.763355 0.763355 0.194085 Er\n0.687713 0.687713 0.624059 Er\n0.236645 0.236645 0.805915 Er\n0.867698 0.867698 0.553179 Er\n0.613261 0.613261 0.931962 I\n0.165473 0.165473 0.165464 I\n0.834527 0.834527 0.834536 I\n0.386739 0.386739 0.068038 I\n0.053485 0.053485 0.729839 I\n0.500000 0.500000 0.500000 I\n0.946515 0.946515 0.270161 I\n",
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{
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"structure_string": "Gd3 In1\n1.0\n4.892010 0.000000 0.000000\n0.000000 4.892010 0.000000\n0.000000 0.000000 4.892010\nGd In\n3 1\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 In\n",
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{
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"structure_string": "Mo1 W2 Se6\n1.0\n1.661978 -2.878630 0.000000\n1.661978 2.878630 0.000000\n0.000000 0.000000 30.713382\nMo W Se\n1 2 6\ndirect\n0.000000 0.000000 0.115631 Mo\n0.000000 0.000000 0.578336 W\n0.333333 0.666667 0.346999 W\n0.000000 0.000000 0.401718 Se\n0.333333 0.666667 0.061169 Se\n0.333333 0.666667 0.523578 Se\n0.333333 0.666667 0.170111 Se\n0.333333 0.666667 0.633070 Se\n0.000000 0.000000 0.292231 Se\n",
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{
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{
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{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.7893625771133435,
"density_atomic": 0.03317661482909765,
"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
"formula_anonymous": "AB4C6D6",
"energy": -163.00282608,
"energy_per_atom": -2.397100383529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.18682608,
"band_gap": 1.3414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
},
{
"id": "mp-1221083",
"created_at": "2022-09-04T14:39:08.304464Z",
"structure_string": "Na2 Nb2 W2 O12\n1.0\n-3.706321 3.719976 5.252197\n3.706321 -3.719976 5.252197\n3.706321 3.719976 -5.252197\nNa Nb W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.317053 0.065558 0.624368 O\n0.317053 0.692685 0.251495 O\n0.306544 0.056544 0.250000 O\n0.941190 0.692685 0.875632 O\n0.941190 0.065558 0.248505 O\n0.928965 0.678965 0.250000 O\n0.682947 0.934442 0.375632 O\n0.682947 0.307315 0.748505 O\n0.693456 0.943456 0.750000 O\n0.058810 0.307315 0.124368 O\n0.058810 0.934442 0.751495 O\n0.071035 0.321035 0.750000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "Na-Nb-O-W",
"density": 4.537291681688614,
"density_atomic": 0.06214244522447373,
"volume": 289.65709242659494,
"volume_molar": 9.690865459584913,
"formula_full": "Na2 Nb2 W2 O12",
"formula_reduced": "NaNbWO6",
"formula_anonymous": "ABCD6",
"energy": -153.80793241000003,
"energy_per_atom": -8.54488513388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.68793241,
"band_gap": 2.9255000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.269000Z",
"spacegroup": 74
}
]
}