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{
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"results": [
{
"id": "mp-1174730",
"created_at": "2022-09-04T14:39:29.816028Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.987659 0.000000 0.000000\n1.011820 7.710282 0.000000\n1.372682 1.784880 10.971726\nLi Mn Co O\n8 2 4 14\ndirect\n0.777404 0.361892 0.063396 Li\n0.921648 0.785255 0.358083 Li\n0.067007 0.214549 0.652518 Li\n0.242035 0.637844 0.923130 Li\n0.364580 0.070773 0.215503 Li\n0.497991 0.499993 0.503687 Li\n0.627517 0.941130 0.783628 Li\n0.454148 0.277479 0.850660 Li\n0.991109 0.008874 0.995551 Mn\n0.151909 0.428128 0.283560 Mn\n0.276426 0.852869 0.574383 Co\n0.550887 0.718358 0.143239 Co\n0.721237 0.139206 0.433300 Co\n0.867275 0.561560 0.719469 Co\n0.421457 0.157207 0.030904 O\n0.510566 0.608216 0.311335 O\n0.623845 0.031165 0.600692 O\n0.823213 0.484084 0.876161 O\n0.928209 0.886090 0.169994 O\n0.133112 0.315539 0.454695 O\n0.240853 0.743856 0.739161 O\n0.197144 0.543940 0.110388 O\n0.294798 0.962791 0.407824 O\n0.497977 0.408957 0.680421 O\n0.561506 0.840456 0.976787 O\n0.793794 0.246957 0.257087 O\n0.923245 0.676875 0.551193 O\n0.039108 0.095957 0.833252 O\n",
"nsites": 28,
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"O"
],
"chemical_system": "Co-Li-Mn-O",
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"density_atomic": 0.1107852107779328,
"volume": 252.74131631274824,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.06376198,
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"updated_at": "2021-11-28T01:34:25.915000Z",
"spacegroup": 1
},
{
"id": "mp-1222067",
"created_at": "2022-09-04T14:39:29.819948Z",
"structure_string": "Mn4 Cr1 Co10 Ge5\n1.0\n16.475413 -2.033109 0.000000\n16.475413 2.033109 0.000000\n16.224522 0.000000 3.512499\nMn Cr Co Ge\n4 1 10 5\ndirect\n0.599823 0.599823 0.599823 Mn\n0.199948 0.199948 0.199948 Mn\n0.800052 0.800052 0.800052 Mn\n0.400177 0.400177 0.400177 Mn\n0.000000 0.000000 0.000000 Cr\n0.050095 0.050095 0.050095 Co\n0.850053 0.850053 0.850053 Co\n0.450064 0.450064 0.450064 Co\n0.650297 0.650297 0.650297 Co\n0.250020 0.250020 0.250020 Co\n0.349703 0.349703 0.349703 Co\n0.149947 0.149947 0.149947 Co\n0.749980 0.749980 0.749980 Co\n0.949905 0.949905 0.949905 Co\n0.549936 0.549936 0.549936 Co\n0.699753 0.699753 0.699753 Ge\n0.500000 0.500000 0.500000 Ge\n0.100083 0.100083 0.100083 Ge\n0.300247 0.300247 0.300247 Ge\n0.899917 0.899917 0.899917 Ge\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"Ge"
],
"chemical_system": "Co-Cr-Ge-Mn",
"density": 8.639463137973326,
"density_atomic": 0.08499371606398717,
"volume": 235.31151391172355,
"volume_molar": 7.085395296125487,
"formula_full": "Mn4 Cr1 Co10 Ge5",
"formula_reduced": "Mn4Cr(Co2Ge)5",
"formula_anonymous": "AB4C5D10",
"energy": -145.20901174,
"energy_per_atom": -7.260450586999999,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.699000Z",
"spacegroup": 166
},
{
"id": "mp-616672",
"created_at": "2022-09-04T14:39:29.821204Z",
"structure_string": "Ga4 Fe4 S10\n1.0\n1.804822 -3.126044 0.000000\n1.804822 3.126044 0.000000\n0.000000 0.000000 29.948955\nGa Fe S\n4 4 10\ndirect\n0.333333 0.666667 0.913455 Ga\n0.666667 0.333333 0.086545 Ga\n0.666667 0.333333 0.413455 Ga\n0.333333 0.666667 0.586545 Ga\n0.000000 0.000000 0.702620 Fe\n0.000000 0.000000 0.202620 Fe\n0.000000 0.000000 0.797380 Fe\n0.000000 0.000000 0.297380 Fe\n0.666667 0.333333 0.338915 S\n0.666667 0.333333 0.948653 S\n0.333333 0.666667 0.661085 S\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.551347 S\n0.333333 0.666667 0.051347 S\n0.666667 0.333333 0.161085 S\n0.333333 0.666667 0.448653 S\n0.333333 0.666667 0.838915 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 18,
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"elements": [
"Ga",
"Fe",
"S"
],
"chemical_system": "Fe-Ga-S",
"density": 4.043585575924264,
"density_atomic": 0.05326370511315314,
"volume": 337.9411920699263,
"volume_molar": 11.306274595818287,
"formula_full": "Ga4 Fe4 S10",
"formula_reduced": "Ga2Fe2S5",
"formula_anonymous": "A2B2C5",
"energy": -100.18963034,
"energy_per_atom": -5.566090574444444,
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"updated_at": "2021-11-28T01:34:31.316000Z",
"spacegroup": 194
},
{
"id": "mp-1104504",
"created_at": "2022-09-04T14:39:29.822696Z",
"structure_string": "Nb6 Te8\n1.0\n5.945196 -10.297381 0.000000\n5.945196 10.297381 0.000000\n0.000000 0.000000 3.608874\nNb Te\n6 8\ndirect\n0.399714 0.925792 0.750000 Nb\n0.074208 0.473922 0.750000 Nb\n0.526078 0.600286 0.750000 Nb\n0.600286 0.074208 0.250000 Nb\n0.925792 0.526078 0.250000 Nb\n0.473922 0.399714 0.250000 Nb\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n0.075690 0.720403 0.750000 Te\n0.279597 0.355287 0.750000 Te\n0.644713 0.924310 0.750000 Te\n0.924310 0.279597 0.250000 Te\n0.720403 0.644713 0.250000 Te\n0.355287 0.075690 0.250000 Te\n",
"nsites": 14,
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"elements": [
"Nb",
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],
"chemical_system": "Nb-Te",
"density": 5.930987334677184,
"density_atomic": 0.031683515383092144,
"volume": 441.8701596310578,
"volume_molar": 19.00717356387071,
"formula_full": "Nb6 Te8",
"formula_reduced": "Nb3Te4",
"formula_anonymous": "A3B4",
"energy": -91.47966236,
"energy_per_atom": -6.534261597142858,
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"energy_uncorrected": -88.10366236,
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"updated_at": "2021-11-28T01:34:34.318000Z",
"spacegroup": 176
},
{
"id": "mp-1228018",
"created_at": "2022-09-04T14:39:29.802567Z",
"structure_string": "Ba3 V2 Ni6 As4 O24\n1.0\n5.044640 0.000031 0.000110\n-2.522140 1.456148 7.876860\n2.522238 -13.106165 0.000186\nBa V Ni As O\n3 2 6 4 24\ndirect\n0.000220 0.000565 0.000116 Ba\n0.333505 0.000266 0.333704 Ba\n0.666833 0.000442 0.666322 Ba\n0.235255 0.279404 0.808897 V\n0.568575 0.279359 0.142073 V\n0.106365 0.491997 0.277043 Ni\n0.442129 0.492119 0.610056 Ni\n0.774094 0.491793 0.943553 Ni\n0.890840 0.506807 0.722759 Ni\n0.225145 0.506585 0.056299 Ni\n0.559777 0.507116 0.389877 Ni\n0.097933 0.720146 0.524494 As\n0.431018 0.719818 0.857737 As\n0.764335 0.719861 0.191067 As\n0.902207 0.280031 0.475580 As\n0.193170 0.934743 0.548508 O\n0.526540 0.934782 0.881684 O\n0.859945 0.934658 0.214697 O\n0.806867 0.065556 0.451768 O\n0.139511 0.063922 0.784934 O\n0.472887 0.063896 0.118131 O\n0.842215 0.653628 0.624984 O\n0.175399 0.653631 0.958312 O\n0.508511 0.653359 0.291679 O\n0.967435 0.653661 0.405748 O\n0.300289 0.653414 0.738988 O\n0.633808 0.653512 0.072339 O\n0.395450 0.653392 0.520474 O\n0.728861 0.653668 0.853873 O\n0.062177 0.653554 0.187128 O\n0.158414 0.346581 0.375070 O\n0.494244 0.347459 0.706998 O\n0.827986 0.347361 0.040313 O\n0.033813 0.346600 0.594215 O\n0.367992 0.347380 0.929241 O\n0.700527 0.347448 0.262620 O\n0.604368 0.346630 0.479672 O\n0.934134 0.347452 0.812623 O\n0.267223 0.347403 0.146425 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
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"Ni",
"As",
"O"
],
"chemical_system": "As-Ba-Ni-O-V",
"density": 4.941200041076007,
"density_atomic": 0.0748861186654024,
"volume": 520.7907779845734,
"volume_molar": 8.041731721879513,
"formula_full": "Ba3 V2 Ni6 As4 O24",
"formula_reduced": "Ba3V2Ni6(AsO6)4",
"formula_anonymous": "A2B3C4D6E24",
"energy": -276.29674476,
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"updated_at": "2021-11-28T01:34:24.447000Z",
"spacegroup": 1
},
{
"id": "mp-1225379",
"created_at": "2022-09-04T14:39:29.804799Z",
"structure_string": "Fe30 Si6 P6\n1.0\n5.771639 3.347049 0.000000\n-5.771639 3.347049 0.000000\n0.000000 0.102305 12.215456\nFe Si P\n30 6 6\ndirect\n0.999625 0.999625 0.549856 Fe\n0.998612 0.998612 0.051212 Fe\n0.380901 0.380901 0.292123 Fe\n0.619153 0.000124 0.293444 Fe\n0.000124 0.619153 0.293444 Fe\n0.624700 0.624700 0.790203 Fe\n0.373331 0.997939 0.788630 Fe\n0.997939 0.373331 0.788630 Fe\n0.693781 0.693781 0.175190 Fe\n0.306863 0.003328 0.177737 Fe\n0.003328 0.306863 0.177737 Fe\n0.302019 0.302019 0.672703 Fe\n0.697292 0.000434 0.673961 Fe\n0.000434 0.697292 0.673961 Fe\n0.757720 0.757720 0.383401 Fe\n0.241881 0.000613 0.383367 Fe\n0.000613 0.241881 0.383367 Fe\n0.243195 0.243195 0.879316 Fe\n0.736135 0.998780 0.883833 Fe\n0.998780 0.736135 0.883833 Fe\n0.666946 0.333341 0.420859 Fe\n0.333341 0.666946 0.420859 Fe\n0.340925 0.663158 0.915723 Fe\n0.663158 0.340925 0.915723 Fe\n0.374787 0.374787 0.074276 Fe\n0.636087 0.007232 0.084112 Fe\n0.007232 0.636087 0.084112 Fe\n0.619225 0.619225 0.576071 Fe\n0.379595 0.999457 0.575755 Fe\n0.999457 0.379595 0.575755 Fe\n0.334379 0.999541 0.984925 Si\n0.999541 0.334379 0.984925 Si\n0.668374 0.335461 0.205508 Si\n0.335461 0.668374 0.205508 Si\n0.332825 0.665225 0.704818 Si\n0.665225 0.332825 0.704818 Si\n0.996524 0.996524 0.246877 P\n0.997671 0.997671 0.748867 P\n0.330331 0.330331 0.483470 P\n0.669998 0.999436 0.484163 P\n0.999436 0.669998 0.484163 P\n0.673056 0.673056 0.986764 P\n",
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"volume": 471.9553451912792,
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"formula_full": "Fe30 Si6 P6",
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"spacegroup": 8
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{
"id": "mp-1200768",
"created_at": "2022-09-04T14:39:29.816392Z",
"structure_string": "Gd16 Mo16 O44\n1.0\n5.764416 0.000000 0.000000\n0.000000 10.926356 0.000000\n0.000000 0.000000 16.181429\nGd Mo O\n16 16 44\ndirect\n0.500000 0.814697 0.223316 Gd\n0.500000 0.185303 0.776684 Gd\n0.500000 0.314697 0.276684 Gd\n0.500000 0.685303 0.723316 Gd\n0.500000 0.580175 0.401394 Gd\n0.500000 0.419825 0.598606 Gd\n0.500000 0.080175 0.098606 Gd\n0.500000 0.919825 0.901394 Gd\n0.000000 0.598204 0.262077 Gd\n0.000000 0.401796 0.737923 Gd\n0.000000 0.098204 0.237923 Gd\n0.000000 0.901796 0.762077 Gd\n0.000000 0.381129 0.423014 Gd\n0.000000 0.618871 0.576986 Gd\n0.000000 0.881129 0.076986 Gd\n0.000000 0.118871 0.923014 Gd\n0.274862 0.867767 0.415618 Mo\n0.274862 0.132233 0.584382 Mo\n0.725138 0.367767 0.084382 Mo\n0.725138 0.632233 0.915618 Mo\n0.725138 0.132233 0.584382 Mo\n0.725138 0.867767 0.415618 Mo\n0.274862 0.632233 0.915618 Mo\n0.274862 0.367767 0.084382 Mo\n0.500000 0.091143 0.432284 Mo\n0.500000 0.908857 0.567716 Mo\n0.500000 0.591143 0.067716 Mo\n0.500000 0.408857 0.932284 Mo\n0.000000 0.081996 0.441131 Mo\n0.000000 0.918004 0.558869 Mo\n0.000000 0.581996 0.058869 Mo\n0.000000 0.418004 0.941131 Mo\n0.262422 0.727974 0.326497 O\n0.262422 0.272026 0.673503 O\n0.737578 0.227974 0.173503 O\n0.737578 0.772026 0.826497 O\n0.737578 0.272026 0.673503 O\n0.737578 0.727974 0.326497 O\n0.262422 0.772026 0.826497 O\n0.262422 0.227974 0.173503 O\n0.241019 0.684634 0.135338 O\n0.241019 0.315366 0.864662 O\n0.758981 0.184634 0.364662 O\n0.758981 0.815366 0.635338 O\n0.758981 0.315366 0.864662 O\n0.758981 0.684634 0.135338 O\n0.241019 0.815366 0.635338 O\n0.241019 0.184634 0.364662 O\n0.246658 0.960256 0.173495 O\n0.246658 0.039744 0.826505 O\n0.753342 0.460256 0.326505 O\n0.753342 0.539744 0.673495 O\n0.753342 0.039744 0.826505 O\n0.753342 0.960256 0.173495 O\n0.246658 0.539744 0.673495 O\n0.246658 0.460256 0.326505 O\n0.500000 0.960675 0.335409 O\n0.500000 0.039325 0.664591 O\n0.500000 0.460675 0.164591 O\n0.500000 0.539325 0.835409 O\n0.500000 0.757193 0.486426 O\n0.500000 0.242807 0.513574 O\n0.500000 0.257193 0.013574 O\n0.500000 0.742807 0.986426 O\n0.000000 0.951295 0.348098 O\n0.000000 0.048705 0.651902 O\n0.000000 0.451295 0.151902 O\n0.000000 0.548705 0.848098 O\n0.000000 0.772225 0.475153 O\n0.000000 0.227775 0.524847 O\n0.000000 0.272225 0.024847 O\n0.000000 0.727775 0.975153 O\n0.245278 0.000000 0.000000 O\n0.754722 0.500000 0.500000 O\n0.754722 0.000000 0.000000 O\n0.245278 0.500000 0.500000 O\n",
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"formula_full": "Gd16 Mo16 O44",
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"energy": -819.5877924600001,
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"spacegroup": 55
},
{
"id": "mp-1402929",
"created_at": "2022-09-04T14:39:29.825615Z",
"structure_string": "Mg1 V2 O6\n1.0\n2.597511 -4.827448 0.000000\n2.597511 4.827448 0.000000\n0.000000 0.000000 5.644738\nMg V O\n1 2 6\ndirect\n0.809919 0.190081 0.500000 Mg\n0.686641 0.313359 0.000000 V\n0.315490 0.684510 0.000000 V\n0.513355 0.011060 0.214432 O\n0.988940 0.486645 0.785568 O\n0.499446 0.500554 0.000000 O\n0.988940 0.486645 0.214432 O\n0.513355 0.011060 0.785568 O\n0.010849 0.989151 0.500000 O\n",
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],
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"formula_full": "Mg1 V2 O6",
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{
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{
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{
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{
"id": "mp-1222486",
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"structure_string": "Li5 Al1 Si2 O8\n1.0\n3.666549 3.637343 0.000000\n-3.666549 3.637343 0.000000\n0.000000 0.016214 6.341256\nLi Al Si O\n5 1 2 8\ndirect\n0.326157 0.673843 0.000000 Li\n0.693523 0.306477 0.500000 Li\n0.684559 0.315441 0.000000 Li\n0.179308 0.199812 0.239632 Li\n0.800188 0.820692 0.760368 Li\n0.323281 0.676719 0.500000 Al\n0.818785 0.829447 0.248197 Si\n0.170553 0.181215 0.751803 Si\n0.139105 0.766701 0.276870 O\n0.802107 0.142688 0.252459 O\n0.857312 0.197893 0.747541 O\n0.233299 0.860895 0.723130 O\n0.707521 0.695379 0.036330 O\n0.665289 0.705610 0.461894 O\n0.294390 0.334711 0.538106 O\n0.304621 0.292479 0.963670 O\n",
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]
}