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{
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"results": [
{
"id": "mp-755927",
"created_at": "2022-09-04T14:46:17.027195Z",
"structure_string": "Li2 Cr3 Fe1 O8\n1.0\n5.214543 1.567483 -2.477541\n1.702036 -5.654554 0.010390\n1.703719 -2.562604 -4.964977\nLi Cr Fe O\n2 3 1 8\ndirect\n0.499973 0.999972 0.000026 Li\n0.499990 0.500009 0.499959 Li\n0.999934 0.999853 0.500102 Cr\n0.999976 0.500033 0.999824 Cr\n0.999901 0.500010 0.500175 Cr\n0.999902 0.000020 0.000026 Fe\n0.212375 0.231083 0.015598 O\n0.202920 0.742067 0.037740 O\n0.206617 0.233357 0.543535 O\n0.210573 0.730393 0.515292 O\n0.789427 0.269594 0.484676 O\n0.793372 0.766638 0.456457 O\n0.797260 0.258055 0.962233 O\n0.787781 0.768916 0.984353 O\n",
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"elements": [
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"Cr",
"Fe",
"O"
],
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"density": 4.00244871369196,
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"volume": 146.74769010964604,
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"formula_full": "Li2 Cr3 Fe1 O8",
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"spacegroup": 12
},
{
"id": "mp-1666679",
"created_at": "2022-09-04T14:40:21.512709Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n0.243279 -0.007795 4.933896\n10.035664 6.487248 0.491086\n-9.998930 6.429249 -0.513134\nCo Sb P O\n4 4 8 32\ndirect\n0.424384 0.950638 0.732990 Co\n0.601850 0.995095 0.216789 Co\n0.394048 0.494639 0.274017 Co\n0.576948 0.546824 0.763238 Co\n0.962026 0.270768 0.979398 Sb\n0.912030 0.768161 0.468050 Sb\n0.092292 0.728429 0.028996 Sb\n0.035968 0.230519 0.521922 Sb\n0.419014 0.183919 0.078171 P\n0.382252 0.667893 0.570297 P\n0.622750 0.829529 0.926010 P\n0.580861 0.319055 0.426561 P\n0.846075 0.563675 0.151055 P\n0.877285 0.091375 0.689303 P\n0.123351 0.408764 0.812138 P\n0.149283 0.938511 0.348972 P\n0.591446 0.388819 0.347683 O\n0.644646 0.908647 0.855690 O\n0.355977 0.589400 0.641022 O\n0.410278 0.114150 0.157303 O\n0.719696 0.197379 0.057823 O\n0.681810 0.685903 0.560034 O\n0.324285 0.811649 0.938828 O\n0.279186 0.304922 0.445176 O\n0.155477 0.563982 0.171503 O\n0.182807 0.072673 0.700247 O\n0.817871 0.428144 0.803032 O\n0.839130 0.940088 0.329148 O\n0.202581 0.342194 0.901504 O\n0.248544 0.853815 0.413712 O\n0.746511 0.647105 0.084822 O\n0.798828 0.158789 0.600906 O\n0.239663 0.126516 0.951687 O\n0.217242 0.615744 0.438976 O\n0.249277 0.314383 0.130552 O\n0.215411 0.797153 0.627887 O\n0.789699 0.700517 0.868490 O\n0.752030 0.189791 0.373947 O\n0.789119 0.882905 0.056769 O\n0.757170 0.376529 0.554166 O\n0.707048 0.597058 0.273803 O\n0.756906 0.177838 0.819905 O\n0.749295 0.425813 0.065049 O\n0.725356 0.971716 0.640315 O\n0.242436 0.321765 0.681829 O\n0.285060 0.903575 0.224920 O\n0.276655 0.528184 0.859563 O\n0.248145 0.075061 0.435803 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb",
"density": 3.8659030762939204,
"density_atomic": 0.07537643699774633,
"volume": 636.8037799589166,
"volume_molar": 7.9894208321097135,
"formula_full": "Co4 Sb4 P8 O32",
"formula_reduced": "CoSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -353.71402329,
"energy_per_atom": -7.369042151875,
"energy_above_hull": null,
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"band_gap": 1.6506000000000003,
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"updated_at": "2021-11-28T01:35:06.872000Z",
"spacegroup": 1
},
{
"id": "mp-753440",
"created_at": "2022-09-04T14:45:13.932606Z",
"structure_string": "Li1 Mn3 O2 F6\n1.0\n-5.286458 0.000000 0.000000\n1.034141 5.302329 0.000000\n-0.206939 -2.184802 -5.737369\nLi Mn O F\n1 3 2 6\ndirect\n0.467376 0.970232 0.728829 Li\n0.750995 0.497536 0.628532 Mn\n0.250465 0.499431 0.866662 Mn\n0.763722 0.517739 0.129584 Mn\n0.884244 0.328712 0.829531 O\n0.590388 0.700860 0.894731 O\n0.384578 0.222821 0.595555 F\n0.853520 0.288951 0.332025 F\n0.422000 0.293298 0.044699 F\n0.654094 0.712699 0.447362 F\n0.143218 0.728684 0.705118 F\n0.104690 0.724961 0.178664 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.2808222375141693,
"density_atomic": 0.07461686630217246,
"volume": 160.82154872873053,
"volume_molar": 8.070750030713452,
"formula_full": "Li1 Mn3 O2 F6",
"formula_reduced": "LiMn3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -81.60443965,
"energy_per_atom": -6.800369970833334,
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"updated_at": "2021-11-28T01:37:00.298000Z",
"spacegroup": 1
},
{
"id": "mp-1175670",
"created_at": "2022-09-04T14:47:26.785202Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.110306 0.000000 0.000000\n2.388413 7.299023 0.000000\n0.872238 0.757602 7.667270\nLi Mn Co O\n9 2 5 16\ndirect\n0.501305 0.938131 0.184209 Li\n0.505167 0.562413 0.304063 Li\n0.500216 0.812419 0.565754 Li\n0.497917 0.441096 0.684821 Li\n0.497158 0.680191 0.945354 Li\n0.491182 0.319550 0.062436 Li\n0.497224 0.188475 0.436376 Li\n0.506960 0.057320 0.814907 Li\n0.000059 0.624180 0.124246 Li\n0.010900 0.995934 0.999834 Mn\n0.994036 0.501044 0.498083 Mn\n0.992264 0.262151 0.246693 Co\n0.000201 0.873424 0.371014 Co\n0.000716 0.123669 0.623708 Co\n0.997103 0.749312 0.757778 Co\n0.000701 0.383750 0.880055 Co\n0.228130 0.157719 0.030175 O\n0.231706 0.802042 0.152201 O\n0.219166 0.033177 0.415838 O\n0.219537 0.654299 0.536090 O\n0.241232 0.903924 0.796464 O\n0.239167 0.521990 0.896611 O\n0.223376 0.403308 0.295044 O\n0.211486 0.289272 0.645373 O\n0.775103 0.714647 0.360253 O\n0.760738 0.355040 0.464367 O\n0.770534 0.585954 0.711376 O\n0.794179 0.202773 0.841858 O\n0.757368 0.455754 0.090585 O\n0.776168 0.087283 0.207806 O\n0.777659 0.971670 0.596842 O\n0.781343 0.848091 0.959787 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.19793664091053,
"density_atomic": 0.11189162550031052,
"volume": 285.9910190500467,
"volume_molar": 5.382119290047571,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.86793374,
"energy_per_atom": -6.527122929375,
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"band_gap": 0.3874000000000004,
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"is_magnetic": true,
"total_magnetization": 12.0000042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.041000Z",
"spacegroup": 1
},
{
"id": "mp-26135",
"created_at": "2022-09-04T14:44:21.564138Z",
"structure_string": "Li6 Co6 P8 O32\n1.0\n7.878416 0.000000 0.000000\n0.000000 8.848229 0.000000\n0.000000 3.687036 8.554402\nLi Co P O\n6 6 8 32\ndirect\n0.367010 0.593727 0.738892 Li\n0.867010 0.406273 0.261108 Li\n0.140002 0.103512 0.741421 Li\n0.640002 0.896488 0.258579 Li\n0.139490 0.593575 0.244489 Li\n0.639490 0.406425 0.755511 Li\n0.353561 0.107610 0.240661 Co\n0.008820 0.486687 0.738303 Co\n0.853561 0.892390 0.759339 Co\n0.508820 0.513313 0.261697 Co\n0.994198 0.995864 0.249322 Co\n0.494198 0.004136 0.750678 Co\n0.680789 0.634307 0.930753 P\n0.180789 0.365693 0.069247 P\n0.690167 0.137141 0.416550 P\n0.303901 0.870275 0.079901 P\n0.319578 0.361055 0.577185 P\n0.819578 0.638945 0.422815 P\n0.803901 0.129725 0.920099 P\n0.190167 0.862859 0.583450 P\n0.365106 0.691543 0.115692 O\n0.646673 0.315807 0.389529 O\n0.063490 0.450813 0.138047 O\n0.058485 0.947540 0.650032 O\n0.558485 0.052460 0.349968 O\n0.864883 0.822463 0.390560 O\n0.189845 0.967020 0.399546 O\n0.306222 0.965904 0.898873 O\n0.365042 0.339386 0.145777 O\n0.145261 0.171538 0.119470 O\n0.123169 0.858336 0.150793 O\n0.925700 0.044010 0.844915 O\n0.367758 0.861310 0.655670 O\n0.867758 0.138690 0.344330 O\n0.146673 0.684193 0.610471 O\n0.191739 0.446432 0.889818 O\n0.689845 0.032980 0.600454 O\n0.865106 0.308457 0.884308 O\n0.623169 0.141664 0.849207 O\n0.938952 0.552921 0.354985 O\n0.806222 0.034096 0.101127 O\n0.815835 0.547955 0.607196 O\n0.865042 0.660614 0.854223 O\n0.645261 0.828462 0.880530 O\n0.425700 0.955990 0.155085 O\n0.134326 0.351338 0.637185 O\n0.634326 0.648662 0.362815 O\n0.364883 0.177537 0.609440 O\n0.691739 0.553568 0.110182 O\n0.438952 0.447079 0.645015 O\n0.563490 0.549187 0.861953 O\n0.315835 0.452045 0.392804 O\n",
"nsites": 52,
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"elements": [
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"Co",
"P",
"O"
],
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"density": 3.2162678118878394,
"density_atomic": 0.08720038960656669,
"volume": 596.3276108583361,
"volume_molar": 6.906093868583471,
"formula_full": "Li6 Co6 P8 O32",
"formula_reduced": "Li3Co3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -372.88584101,
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"updated_at": "2021-11-28T01:36:29.625000Z",
"spacegroup": 4
},
{
"id": "mp-1181790",
"created_at": "2022-09-04T14:39:29.039697Z",
"structure_string": "Co4 H16 Se4 O20\n1.0\n6.470267 0.000000 -1.019985\n0.000000 8.937952 0.000000\n0.004259 0.000000 7.772009\nCo H Se O\n4 16 4 20\ndirect\n0.153327 0.134439 0.981499 Co\n0.653327 0.365561 0.481499 Co\n0.846673 0.865561 0.018501 Co\n0.346673 0.634439 0.518501 Co\n0.006187 0.986393 0.699936 H\n0.506187 0.513607 0.199936 H\n0.993813 0.013607 0.300064 H\n0.493813 0.486393 0.800064 H\n0.058608 0.148311 0.626820 H\n0.558608 0.351689 0.126820 H\n0.941392 0.851689 0.373180 H\n0.441392 0.648311 0.873180 H\n0.168157 0.422891 0.884295 H\n0.668157 0.077109 0.384295 H\n0.831843 0.577109 0.115705 H\n0.331843 0.922891 0.615705 H\n0.931363 0.360608 0.861532 H\n0.431363 0.139392 0.361532 H\n0.068637 0.639392 0.138468 H\n0.568637 0.860608 0.638468 H\n0.897213 0.655678 0.662047 Se\n0.397213 0.844322 0.162047 Se\n0.102787 0.344322 0.337953 Se\n0.602787 0.155678 0.837953 Se\n0.817607 0.828008 0.731635 O\n0.317607 0.671992 0.231635 O\n0.182393 0.171992 0.268365 O\n0.682393 0.328008 0.768365 O\n0.829001 0.090131 0.966405 O\n0.329001 0.409869 0.466405 O\n0.170999 0.909869 0.033595 O\n0.670999 0.590131 0.533595 O\n0.038753 0.706456 0.501400 O\n0.538753 0.793544 0.001400 O\n0.961247 0.293544 0.498600 O\n0.461247 0.206456 0.998600 O\n0.115412 0.063977 0.706434 O\n0.615412 0.436023 0.206434 O\n0.884588 0.936023 0.293566 O\n0.384588 0.563977 0.793566 O\n0.072990 0.354283 0.931451 O\n0.572990 0.145717 0.431451 O\n0.927010 0.645717 0.068549 O\n0.427010 0.854283 0.568549 O\n",
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"H",
"Se",
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],
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"density": 3.279278695103529,
"density_atomic": 0.09788623973688351,
"volume": 449.50138158612714,
"volume_molar": 6.152183163013931,
"formula_full": "Co4 H16 Se4 O20",
"formula_reduced": "CoH4SeO5",
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"energy": -252.26694839000004,
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"updated_at": "2021-11-28T01:34:33.556000Z",
"spacegroup": 14
},
{
"id": "mp-1523161",
"created_at": "2022-09-04T14:41:21.356615Z",
"structure_string": "Na1 La1 Fe4 O12\n1.0\n0.000000 -3.785993 -3.799245\n0.000000 -3.785993 3.799245\n-7.694446 0.000000 0.000000\nNa La Fe O\n1 1 4 12\ndirect\n0.994241 0.005759 0.000000 Na\n0.508221 0.491779 0.500000 La\n0.502427 0.998713 0.237630 Fe\n0.502427 0.998713 0.762370 Fe\n0.001287 0.497573 0.762370 Fe\n0.001287 0.497573 0.237630 Fe\n0.286810 0.285195 0.253016 O\n0.714805 0.713190 0.253016 O\n0.714805 0.713190 0.746984 O\n0.286810 0.285195 0.746984 O\n0.220028 0.779972 0.224109 O\n0.773180 0.226820 0.293974 O\n0.773180 0.226820 0.706026 O\n0.220028 0.779972 0.775891 O\n0.550475 0.037577 0.000000 O\n0.473563 0.980497 0.500000 O\n0.962423 0.449525 0.000000 O\n0.019503 0.526437 0.500000 O\n",
"nsites": 18,
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"elements": [
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"La",
"Fe",
"O"
],
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"density": 4.330540970166217,
"density_atomic": 0.08131825416056239,
"volume": 221.35251409184355,
"volume_molar": 7.405644430227586,
"formula_full": "Na1 La1 Fe4 O12",
"formula_reduced": "NaLa(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -124.59550241,
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"updated_at": "2021-11-28T01:35:18.039000Z",
"spacegroup": 38
},
{
"id": "mp-1188940",
"created_at": "2022-09-04T14:42:42.596602Z",
"structure_string": "Ge4 N4 Cl12\n1.0\n8.590112 0.000000 0.000000\n0.000000 8.552563 0.000000\n0.000000 0.000000 9.615191\nGe N Cl\n4 4 12\ndirect\n0.734341 0.250000 0.359408 Ge\n0.234341 0.250000 0.140592 Ge\n0.265659 0.750000 0.640592 Ge\n0.765659 0.750000 0.859408 Ge\n0.503072 0.250000 0.762215 N\n0.003072 0.250000 0.737785 N\n0.496928 0.750000 0.237785 N\n0.996928 0.750000 0.262215 N\n0.752991 0.044369 0.490436 Cl\n0.252991 0.455631 0.009564 Cl\n0.247009 0.544369 0.509564 Cl\n0.747009 0.955631 0.990436 Cl\n0.247009 0.955631 0.509564 Cl\n0.747009 0.544369 0.990436 Cl\n0.752991 0.455631 0.490436 Cl\n0.252991 0.044369 0.009564 Cl\n0.970460 0.250000 0.232405 Cl\n0.470460 0.250000 0.267595 Cl\n0.029540 0.750000 0.767595 Cl\n0.529540 0.750000 0.732405 Cl\n",
"nsites": 20,
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"elements": [
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"N",
"Cl"
],
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"volume": 706.4037953461383,
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"formula_full": "Ge4 N4 Cl12",
"formula_reduced": "GeNCl3",
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"spacegroup": 62
},
{
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{
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{
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{
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]
}