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{
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{
"id": "mp-1191160",
"created_at": "2022-09-04T14:48:18.827099Z",
"structure_string": "Gd4 V4 B16\n1.0\n3.472792 0.000000 0.000000\n0.000000 6.025381 0.000000\n0.000000 0.000000 11.668653\nGd V B\n4 4 16\ndirect\n0.000000 0.624337 0.348468 Gd\n0.000000 0.375663 0.651532 Gd\n0.000000 0.124337 0.151532 Gd\n0.000000 0.875663 0.848468 Gd\n0.000000 0.626686 0.082454 V\n0.000000 0.373314 0.917546 V\n0.000000 0.126686 0.417546 V\n0.000000 0.873314 0.582454 V\n0.500000 0.785434 0.185182 B\n0.500000 0.214566 0.814818 B\n0.500000 0.285434 0.314818 B\n0.500000 0.714566 0.685182 B\n0.500000 0.863325 0.032693 B\n0.500000 0.136675 0.967307 B\n0.500000 0.363325 0.467307 B\n0.500000 0.636675 0.532693 B\n0.500000 0.886166 0.452803 B\n0.500000 0.113834 0.547197 B\n0.500000 0.386166 0.047197 B\n0.500000 0.613834 0.952803 B\n0.500000 0.977717 0.308281 B\n0.500000 0.022283 0.691719 B\n0.500000 0.477717 0.191719 B\n0.500000 0.522283 0.808281 B\n",
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"density": 6.839930250965823,
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"updated_at": "2021-11-28T01:38:46.007000Z",
"spacegroup": 55
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{
"id": "mp-1177608",
"created_at": "2022-09-04T14:48:18.837817Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n-5.958380 5.958380 5.809115\n5.958380 -5.958380 5.809115\n5.958380 5.958380 -5.809115\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.243219 0.117570 0.618971 Li\n0.999722 0.499722 0.500000 Li\n0.375752 0.756781 0.874351 Li\n0.500278 0.000278 0.500000 Li\n0.882430 0.501400 0.125649 Li\n0.751400 0.125752 0.118971 Li\n0.498600 0.624248 0.381029 Li\n0.367570 0.248600 0.374351 Li\n0.749722 0.749722 0.000000 Li\n0.874248 0.993219 0.625649 Li\n0.250278 0.250278 0.000000 Li\n0.006781 0.632430 0.881029 Li\n0.125000 0.875000 0.750000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.250000 Mn\n0.125000 0.875000 0.250000 Mn\n0.125000 0.375000 0.750000 V\n0.625000 0.375000 0.250000 V\n0.625000 0.875000 0.250000 V\n0.625000 0.375000 0.750000 V\n0.875497 0.753537 0.372653 P\n0.500000 0.500000 0.000000 P\n0.250000 0.750000 0.500000 P\n0.497155 0.124503 0.878040 P\n0.003537 0.130884 0.378040 P\n0.380884 0.502845 0.627347 P\n0.869116 0.247155 0.872653 P\n0.752845 0.625497 0.621960 P\n0.246463 0.619116 0.121960 P\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.374503 0.996463 0.127347 P\n0.031540 0.172203 0.549282 O\n0.832693 0.580200 0.339669 O\n0.743878 0.286896 0.362480 O\n0.012654 0.886313 0.541751 O\n0.325584 0.368602 0.862480 O\n0.319999 0.080192 0.840703 O\n0.213377 0.757713 0.638088 O\n0.242287 0.880375 0.455664 O\n0.119625 0.575289 0.361912 O\n0.010511 0.270704 0.340703 O\n0.631398 0.493878 0.956981 O\n0.517742 0.968460 0.140664 O\n0.240530 0.493023 0.660331 O\n0.627079 0.267742 0.049282 O\n0.506977 0.167307 0.747507 O\n0.529097 0.987346 0.873659 O\n0.919808 0.760511 0.239807 O\n0.536896 0.674416 0.043019 O\n0.424711 0.786623 0.544336 O\n0.136313 0.094562 0.373659 O\n0.344562 0.470903 0.458249 O\n0.520704 0.680001 0.760193 O\n0.827797 0.377079 0.859336 O\n0.830200 0.990530 0.247507 O\n0.419800 0.759470 0.252493 O\n0.422203 0.372921 0.640664 O\n0.729296 0.069999 0.739807 O\n0.905438 0.279097 0.041751 O\n0.113687 0.655438 0.126341 O\n0.825289 0.963377 0.955664 O\n0.713104 0.075584 0.456981 O\n0.330192 0.989489 0.260193 O\n0.720903 0.762654 0.626341 O\n0.743023 0.582693 0.752493 O\n0.622921 0.482258 0.450718 O\n0.009470 0.256977 0.839669 O\n0.732258 0.781540 0.359336 O\n0.618602 0.256122 0.543019 O\n0.239489 0.479296 0.159297 O\n0.130375 0.174711 0.138088 O\n0.007713 0.869625 0.044336 O\n0.036623 0.992287 0.861912 O\n0.930001 0.669808 0.659297 O\n0.924416 0.381398 0.637520 O\n0.237346 0.863687 0.958249 O\n0.506122 0.463104 0.137520 O\n0.417307 0.169800 0.160331 O\n0.218460 0.577797 0.950718 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.314176570186837,
"density_atomic": 0.09697585720755954,
"volume": 824.9475931805816,
"volume_molar": 6.2099381571958485,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.15764325,
"energy_per_atom": -7.576970540625,
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"energy_uncorrected": -559.70964325,
"band_gap": 0.0,
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"total_magnetization": 23.9995114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.916000Z",
"spacegroup": 88
},
{
"id": "mp-983063",
"created_at": "2022-09-04T14:48:18.840517Z",
"structure_string": "Pm1 Sm1 Hg2\n1.0\n0.000000 3.809044 3.809044\n3.809044 0.000000 3.809044\n3.809044 3.809044 0.000000\nPm Sm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
"Pm",
"Sm",
"Hg"
],
"chemical_system": "Hg-Pm-Sm",
"density": 10.464468984144155,
"density_atomic": 0.03618945371289411,
"volume": 110.52943854122952,
"volume_molar": 16.640595925476333,
"formula_full": "Pm1 Sm1 Hg2",
"formula_reduced": "PmSmHg2",
"formula_anonymous": "ABC2",
"energy": -11.96915967,
"energy_per_atom": -2.9922899175,
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"energy_uncorrected": -11.96915967,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:12.279000Z",
"spacegroup": 225
},
{
"id": "mp-1076482",
"created_at": "2022-09-04T14:48:18.854997Z",
"structure_string": "Sr12 Ca20 Mn12 Fe20 O80\n1.0\n0.013830 -0.000755 11.021052\n11.249932 -0.000365 0.014249\n-5.632362 15.507000 -5.518707\nSr Ca Mn Fe O\n12 20 12 20 80\ndirect\n0.308411 0.560561 0.610137 Sr\n0.805932 0.058593 0.608093 Sr\n0.808323 0.560522 0.610184 Sr\n0.195555 0.434025 0.386715 Sr\n0.199406 0.442441 0.893186 Sr\n0.694964 0.936455 0.385984 Sr\n0.058604 0.298303 0.608580 Sr\n0.058522 0.801016 0.610200 Sr\n0.558280 0.299305 0.610517 Sr\n0.449064 0.201123 0.890909 Sr\n0.945011 0.197729 0.385412 Sr\n0.948733 0.201537 0.892197 Sr\n0.304043 0.065296 0.107515 Ca\n0.305673 0.060657 0.603786 Ca\n0.302376 0.566835 0.109208 Ca\n0.804380 0.063380 0.106365 Ca\n0.801890 0.566934 0.106776 Ca\n0.200941 0.932381 0.391818 Ca\n0.201503 0.938603 0.897228 Ca\n0.698004 0.434809 0.393170 Ca\n0.701001 0.439117 0.896435 Ca\n0.700652 0.937472 0.895025 Ca\n0.053720 0.288965 0.107488 Ca\n0.054937 0.790872 0.106233 Ca\n0.552849 0.289480 0.105928 Ca\n0.556831 0.792791 0.106347 Ca\n0.556761 0.795500 0.605562 Ca\n0.446945 0.207125 0.392261 Ca\n0.443737 0.706460 0.391521 Ca\n0.451133 0.708435 0.896237 Ca\n0.944956 0.709166 0.392302 Ca\n0.950358 0.709329 0.896981 Ca\n0.116340 0.094261 0.752723 Mn\n0.113602 0.602740 0.752971 Mn\n0.604317 0.095564 0.246982 Mn\n0.608194 0.094723 0.750185 Mn\n0.613704 0.604645 0.754020 Mn\n0.358900 0.401381 0.247396 Mn\n0.367318 0.404405 0.752676 Mn\n0.354385 0.903979 0.249085 Mn\n0.364775 0.901784 0.751304 Mn\n0.860262 0.409712 0.755094 Mn\n0.859375 0.895103 0.245384 Mn\n0.858249 0.899242 0.751109 Mn\n0.006946 0.000573 0.002510 Fe\n0.004737 0.998987 0.498003 Fe\n0.005794 0.502205 0.004047 Fe\n0.001447 0.498580 0.495635 Fe\n0.505926 0.000156 0.001680 Fe\n0.502092 0.998905 0.498229 Fe\n0.507291 0.502236 0.003581 Fe\n0.502896 0.500458 0.497434 Fe\n0.256204 0.252473 0.003287 Fe\n0.254015 0.247255 0.497016 Fe\n0.256667 0.752870 0.002727 Fe\n0.254008 0.750082 0.498708 Fe\n0.756477 0.252415 0.004196 Fe\n0.751603 0.249222 0.497623 Fe\n0.755740 0.750695 0.000477 Fe\n0.751271 0.746570 0.495268 Fe\n0.108832 0.083318 0.246460 Fe\n0.103456 0.590010 0.247290 Fe\n0.604738 0.587458 0.248018 Fe\n0.851005 0.411653 0.247827 Fe\n0.126812 0.117284 0.489226 O\n0.127490 0.119751 0.992452 O\n0.119293 0.623494 0.486657 O\n0.123668 0.626582 0.993104 O\n0.619566 0.122383 0.488903 O\n0.628463 0.121768 0.994796 O\n0.620718 0.618817 0.484295 O\n0.624771 0.620401 0.988477 O\n0.137134 0.383664 0.018100 O\n0.130946 0.375972 0.504710 O\n0.136359 0.881101 0.013178 O\n0.133258 0.877338 0.502554 O\n0.638603 0.383432 0.018409 O\n0.629397 0.377355 0.502286 O\n0.635404 0.879092 0.012507 O\n0.626395 0.871348 0.503697 O\n0.370632 0.115023 0.486905 O\n0.373962 0.117890 0.992201 O\n0.376590 0.624279 0.489147 O\n0.379725 0.625172 0.995764 O\n0.874703 0.120141 0.493250 O\n0.874352 0.117668 0.993519 O\n0.869639 0.615960 0.483836 O\n0.874250 0.619133 0.990439 O\n0.387744 0.386904 0.017441 O\n0.382688 0.377796 0.505199 O\n0.385421 0.883075 0.011996 O\n0.382767 0.880983 0.509575 O\n0.885623 0.386024 0.017277 O\n0.877153 0.379011 0.501735 O\n0.888126 0.883669 0.014729 O\n0.882469 0.875612 0.504057 O\n0.096326 0.102853 0.140983 O\n0.083077 0.080246 0.635202 O\n0.086706 0.608075 0.141002 O\n0.070159 0.585802 0.634034 O\n0.577456 0.095989 0.135632 O\n0.577844 0.084783 0.634362 O\n0.591806 0.607672 0.142467 O\n0.574756 0.591343 0.635073 O\n0.437646 0.407236 0.361423 O\n0.446256 0.411019 0.868407 O\n0.435798 0.905540 0.362328 O\n0.452679 0.909356 0.866467 O\n0.939897 0.402460 0.356723 O\n0.942821 0.410695 0.868323 O\n0.940511 0.909816 0.362014 O\n0.944102 0.906336 0.866619 O\n0.335169 0.289760 0.136682 O\n0.328272 0.294473 0.635072 O\n0.330600 0.793931 0.137412 O\n0.324172 0.796459 0.634312 O\n0.837619 0.285769 0.142630 O\n0.823084 0.306554 0.636879 O\n0.830288 0.786049 0.133425 O\n0.820221 0.797828 0.632971 O\n0.196642 0.200500 0.357090 O\n0.191642 0.207693 0.867640 O\n0.197053 0.707903 0.356784 O\n0.199998 0.711156 0.867635 O\n0.687601 0.201386 0.361952 O\n0.688658 0.209721 0.866404 O\n0.697354 0.704649 0.356632 O\n0.700498 0.715869 0.867510 O\n0.429021 0.067624 0.249559 O\n0.428002 0.064495 0.743012 O\n0.430041 0.565350 0.248775 O\n0.440803 0.574158 0.758731 O\n0.933633 0.054518 0.239709 O\n0.939108 0.057248 0.750221 O\n0.924831 0.570233 0.248535 O\n0.939908 0.573861 0.760251 O\n0.172659 0.430427 0.240686 O\n0.191419 0.442363 0.751159 O\n0.174510 0.922889 0.247776 O\n0.192813 0.933327 0.760124 O\n0.672087 0.426754 0.247541 O\n0.686467 0.439279 0.759288 O\n0.681965 0.933447 0.241004 O\n0.679836 0.928105 0.751878 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240014801698223,
"density_atomic": 0.07489936450977965,
"volume": 1922.5797300482816,
"volume_molar": 8.040309553245523,
"formula_full": "Sr12 Ca20 Mn12 Fe20 O80",
"formula_reduced": "Sr3Ca5Mn3(FeO4)5",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1084.92569275,
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"updated_at": "2021-11-28T01:39:05.986000Z",
"spacegroup": 1
},
{
"id": "mp-866201",
"created_at": "2022-09-04T14:48:18.857123Z",
"structure_string": "Ti6 Bi2\n1.0\n3.001473 -5.198703 0.000000\n3.001473 5.198703 0.000000\n0.000000 0.000000 4.826148\nTi Bi\n6 2\ndirect\n0.158032 0.316065 0.250000 Ti\n0.683935 0.841968 0.250000 Ti\n0.158032 0.841968 0.250000 Ti\n0.841968 0.683935 0.750000 Ti\n0.316065 0.158032 0.750000 Ti\n0.841968 0.158032 0.750000 Ti\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 8,
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"elements": [
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"Bi"
],
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"density": 7.7746063971988635,
"density_atomic": 0.053116555886054045,
"volume": 150.61217480217746,
"volume_molar": 11.337596460355472,
"formula_full": "Ti6 Bi2",
"formula_reduced": "Ti3Bi",
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"energy": -55.86361702,
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{
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