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{
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{
"id": "mp-1100572",
"created_at": "2022-09-04T14:39:06.810782Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.889144 0.000000 0.000000\n0.000000 5.885194 0.000000\n0.000000 0.090729 17.023462\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.744402 0.877431 Li\n0.500000 0.253117 0.621701 Li\n0.500000 0.745812 0.363676 Li\n0.000000 0.005929 0.751314 Li\n0.000000 0.498506 0.491799 Li\n0.000000 0.000170 0.253766 Li\n0.500000 0.254682 0.134632 Li\n0.000000 0.500478 0.005957 Li\n0.000000 0.499767 0.250245 Li\n0.000000 0.995664 0.002216 Mn\n0.500000 0.750134 0.623517 Mn\n0.000000 0.495329 0.751470 Co\n0.000000 0.012342 0.494050 Co\n0.500000 0.261758 0.359492 Co\n0.500000 0.737630 0.139409 Co\n0.500000 0.254790 0.876489 Co\n0.500000 0.775304 0.997608 O\n0.500000 0.265052 0.750530 O\n0.500000 0.767354 0.510293 O\n0.000000 0.018886 0.883772 O\n0.000000 0.528215 0.623017 O\n0.000000 0.016420 0.378504 O\n0.500000 0.247029 0.254918 O\n0.000000 0.519659 0.122978 O\n0.500000 0.730676 0.741029 O\n0.500000 0.228228 0.502360 O\n0.500000 0.755325 0.243520 O\n0.000000 0.972701 0.626097 O\n0.000000 0.483431 0.375299 O\n0.000000 0.976323 0.114576 O\n0.500000 0.220087 0.003025 O\n0.000000 0.484798 0.875309 O\n",
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"volume": 289.45286832028796,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 6
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{
"id": "mp-1218104",
"created_at": "2022-09-04T14:39:06.895950Z",
"structure_string": "Sr1 Pr3 Fe4 O12\n1.0\n7.856169 0.000000 0.000000\n0.000000 5.550273 0.000000\n0.000000 0.017326 5.611391\nSr Pr Fe O\n1 3 4 12\ndirect\n0.500000 0.494122 0.531212 Sr\n0.500000 0.013247 0.043116 Pr\n0.000000 0.507837 0.455287 Pr\n0.000000 0.992199 0.958967 Pr\n0.251320 0.499923 0.997234 Fe\n0.748928 0.001217 0.500785 Fe\n0.748680 0.499923 0.997234 Fe\n0.251072 0.001217 0.500785 Fe\n0.285632 0.204733 0.794482 O\n0.717856 0.279278 0.280767 O\n0.794784 0.783137 0.216125 O\n0.202928 0.715603 0.714256 O\n0.205216 0.783137 0.216125 O\n0.797072 0.715603 0.714256 O\n0.714368 0.204733 0.794482 O\n0.282144 0.279278 0.280767 O\n0.500000 0.581863 0.991815 O\n0.500000 0.941358 0.479514 O\n0.000000 0.423921 0.014815 O\n0.000000 0.077668 0.517977 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Pr",
"Fe",
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],
"chemical_system": "Fe-O-Pr-Sr",
"density": 6.28247915811978,
"density_atomic": 0.08173993761052077,
"volume": 244.67843485882221,
"volume_molar": 7.367439878281591,
"formula_full": "Sr1 Pr3 Fe4 O12",
"formula_reduced": "SrPr3(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -161.91166868,
"energy_per_atom": -8.095583434,
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"updated_at": "2021-11-28T01:34:27.695000Z",
"spacegroup": 6
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
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"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1074201",
"created_at": "2022-09-04T14:39:07.711545Z",
"structure_string": "Mg8 Si14\n1.0\n3.754041 0.000000 0.000000\n0.000000 6.733362 0.000000\n0.000000 3.295988 15.381404\nMg Si\n8 14\ndirect\n0.000000 0.133292 0.070259 Mg\n0.000000 0.233243 0.487634 Mg\n0.500000 0.019660 0.634574 Mg\n0.500000 0.496617 0.333804 Mg\n0.000000 0.577770 0.152943 Mg\n0.500000 0.798787 0.820162 Mg\n0.500000 0.499938 0.581423 Mg\n0.500000 0.949115 0.417104 Mg\n0.500000 0.471980 0.020835 Si\n0.500000 0.835531 0.033180 Si\n0.000000 0.960963 0.916171 Si\n0.000000 0.510072 0.912748 Si\n0.000000 0.633701 0.440210 Si\n0.000000 0.816447 0.556306 Si\n0.500000 0.384451 0.765783 Si\n0.500000 0.879468 0.188194 Si\n0.000000 0.207745 0.302006 Si\n0.500000 0.212475 0.918484 Si\n0.000000 0.145963 0.747476 Si\n0.500000 0.257258 0.193412 Si\n0.000000 0.839342 0.290221 Si\n0.000000 0.639849 0.713482 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5097546984067223,
"density_atomic": 0.056584271171861926,
"volume": 388.80062505674016,
"volume_molar": 10.642782234853055,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -83.99819242,
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"energy_uncorrected": -84.99219242,
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"updated_at": "2021-11-28T01:34:39.993000Z",
"spacegroup": 6
},
{
"id": "mp-774384",
"created_at": "2022-09-04T14:39:08.057094Z",
"structure_string": "Fe10 O11 F9\n1.0\n15.309477 0.000000 0.000000\n0.000000 4.775961 0.000000\n0.000000 0.440926 4.755753\nFe O F\n10 11 9\ndirect\n0.307231 0.985237 0.994269 Fe\n0.102241 0.998553 0.000163 Fe\n0.897759 0.998553 0.000163 Fe\n0.692769 0.985237 0.994269 Fe\n0.500000 0.006790 0.954259 Fe\n0.199978 0.493348 0.495203 Fe\n0.800022 0.493348 0.495203 Fe\n0.000000 0.498649 0.501125 Fe\n0.605281 0.522062 0.540679 Fe\n0.394719 0.522062 0.540679 Fe\n0.599575 0.814156 0.806617 O\n0.400425 0.814156 0.806617 O\n0.295204 0.299858 0.702781 O\n0.099854 0.298124 0.696893 O\n0.900146 0.298124 0.696893 O\n0.704796 0.299858 0.702781 O\n0.500000 0.323646 0.683715 O\n0.297611 0.694830 0.306236 O\n0.099974 0.695623 0.301108 O\n0.900026 0.695623 0.301108 O\n0.702389 0.694830 0.306236 O\n0.199785 0.802859 0.809708 F\n0.000000 0.806696 0.809568 F\n0.800215 0.802859 0.809708 F\n0.500000 0.708379 0.296301 F\n0.200876 0.187236 0.191650 F\n0.799124 0.187236 0.191650 F\n0.000000 0.189031 0.190006 F\n0.402313 0.191516 0.187207 F\n0.597687 0.191516 0.187207 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
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"density": 4.3237750861319,
"density_atomic": 0.08627417952385094,
"volume": 347.72860391800475,
"volume_molar": 6.980235330241706,
"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -214.78028461,
"energy_per_atom": -7.159342820333333,
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"updated_at": "2021-11-28T01:34:30.372000Z",
"spacegroup": 6
},
{
"id": "mp-1096896",
"created_at": "2022-09-04T14:39:07.964069Z",
"structure_string": "Cr4 N8\n1.0\n5.964918 0.000000 0.000000\n0.000000 5.268246 0.000000\n0.000000 1.743673 5.300993\nCr N\n4 8\ndirect\n0.500000 0.015505 0.997225 Cr\n0.500000 0.538178 0.471069 Cr\n0.000000 0.945864 0.773019 Cr\n0.000000 0.523867 0.461923 Cr\n0.000000 0.289460 0.742671 N\n0.738638 0.458012 0.338273 N\n0.261362 0.458012 0.338273 N\n0.500000 0.910340 0.316738 N\n0.255860 0.871166 0.920238 N\n0.744140 0.871166 0.920238 N\n0.000000 0.833203 0.509839 N\n0.500000 0.357329 0.793472 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.190236581045541,
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"volume": 166.58187827009448,
"volume_molar": 8.35982932506412,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -103.81914655,
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{
"id": "mp-757592",
"created_at": "2022-09-04T14:39:08.138548Z",
"structure_string": "Li1 Ca3 Fe5 Sn3 O16\n1.0\n9.449786 0.011897 0.000000\n0.014083 11.047462 0.000000\n0.000000 0.000000 3.129838\nLi Ca Fe Sn O\n1 3 5 3 16\ndirect\n0.229620 0.357503 0.750000 Li\n0.260787 0.851200 0.250000 Ca\n0.738939 0.147028 0.750000 Ca\n0.747220 0.660582 0.250000 Ca\n0.427639 0.100982 0.250000 Fe\n0.432549 0.617901 0.250000 Fe\n0.585218 0.891030 0.750000 Fe\n0.919185 0.392576 0.250000 Fe\n0.926059 0.884684 0.250000 Fe\n0.072403 0.111563 0.750000 Sn\n0.088242 0.601996 0.750000 Sn\n0.554567 0.388864 0.750000 Sn\n0.020371 0.710827 0.250000 O\n0.090946 0.928642 0.750000 O\n0.121491 0.470478 0.250000 O\n0.210666 0.160780 0.250000 O\n0.284328 0.677986 0.750000 O\n0.385824 0.982767 0.750000 O\n0.412699 0.423604 0.250000 O\n0.487588 0.210076 0.750000 O\n0.521453 0.790659 0.250000 O\n0.592483 0.569100 0.750000 O\n0.623646 0.024813 0.250000 O\n0.706770 0.334458 0.250000 O\n0.781591 0.826681 0.750000 O\n0.885539 0.517581 0.750000 O\n0.918565 0.080569 0.250000 O\n0.973609 0.285069 0.750000 O\n",
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],
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"density": 5.176225373625683,
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"volume": 326.74251838930144,
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"formula_full": "Li1 Ca3 Fe5 Sn3 O16",
"formula_reduced": "LiCa3Fe5Sn3O16",
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"energy": -202.49703076,
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"updated_at": "2021-11-28T01:34:37.217000Z",
"spacegroup": 6
},
{
"id": "mp-754862",
"created_at": "2022-09-04T14:39:08.500743Z",
"structure_string": "V3 Sb1 P4 O16\n1.0\n5.032801 0.004396 -0.000003\n0.006783 10.316966 -0.000001\n-0.000003 -0.000001 6.040567\nV Sb P O\n3 1 4 16\ndirect\n0.471906 0.228195 0.750002 V\n0.532524 0.779079 0.249999 V\n0.976563 0.265828 0.249993 V\n0.026181 0.723496 0.749999 Sb\n0.110418 0.597223 0.250001 P\n0.414590 0.100150 0.250001 P\n0.570030 0.913357 0.749998 P\n0.905194 0.387358 0.750002 P\n0.120091 0.450063 0.250000 O\n0.276389 0.661675 0.054089 O\n0.276388 0.661675 0.445906 O\n0.205447 0.366552 0.750000 O\n0.268653 0.894306 0.750000 O\n0.266973 0.171802 0.051962 O\n0.266973 0.171801 0.448042 O\n0.360448 0.954124 0.249999 O\n0.638478 0.056830 0.749999 O\n0.706173 0.842201 0.547592 O\n0.706173 0.842201 0.952408 O\n0.713054 0.125656 0.250002 O\n0.825224 0.648079 0.249998 O\n0.766207 0.314447 0.549524 O\n0.766209 0.314448 0.950482 O\n0.829715 0.529448 0.750001 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.4649709088955185,
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"volume": 313.6456106397979,
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"formula_full": "V3 Sb1 P4 O16",
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{
"id": "mp-774666",
"created_at": "2022-09-04T14:39:09.677846Z",
"structure_string": "Cr3 Co1 P4 O16\n1.0\n5.779067 0.000000 0.000000\n0.000000 4.761107 0.000000\n0.000000 0.079248 9.925338\nCr Co P O\n3 1 4 16\ndirect\n0.000000 0.473644 0.770552 Cr\n0.500000 0.527843 0.227390 Cr\n0.500000 0.974455 0.729567 Cr\n0.000000 0.053012 0.277007 Co\n0.500000 0.077745 0.406856 P\n0.500000 0.414757 0.907857 P\n0.000000 0.588511 0.096390 P\n0.000000 0.917814 0.591100 P\n0.500000 0.169293 0.553268 O\n0.294712 0.229498 0.326744 O\n0.705288 0.229498 0.326744 O\n0.000000 0.234648 0.609444 O\n0.000000 0.264271 0.110826 O\n0.294178 0.266131 0.828250 O\n0.705822 0.266131 0.828250 O\n0.500000 0.325947 0.054516 O\n0.000000 0.663493 0.946330 O\n0.791954 0.731055 0.171120 O\n0.208046 0.731055 0.171120 O\n0.500000 0.732111 0.890471 O\n0.500000 0.761819 0.391471 O\n0.794409 0.766836 0.670728 O\n0.205591 0.766836 0.670728 O\n0.000000 0.833599 0.443272 O\n",
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"formula_full": "Cr3 Co1 P4 O16",
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{
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"id": "mp-1217870",
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}