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{
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"results": [
{
"id": "mp-1101366",
"created_at": "2022-09-04T14:42:46.656868Z",
"structure_string": "Ti3 Fe2 Sn1 P6 O24\n1.0\n7.446986 -4.364305 0.000000\n7.446986 4.364305 0.000000\n4.889286 0.000000 7.113342\nTi Fe Sn P O\n3 2 1 6 24\ndirect\n0.855938 0.855938 0.855938 Ti\n0.644394 0.644394 0.644394 Ti\n0.356919 0.356919 0.356919 Ti\n0.996184 0.996184 0.996184 Fe\n0.500783 0.500783 0.500783 Fe\n0.143614 0.143614 0.143614 Sn\n0.044137 0.748200 0.458271 P\n0.748200 0.458271 0.044137 P\n0.458271 0.044137 0.748200 P\n0.546596 0.954184 0.252157 P\n0.252157 0.546596 0.954184 P\n0.954184 0.252157 0.546596 P\n0.497725 0.886368 0.685362 O\n0.886368 0.685362 0.497725 O\n0.739025 0.940355 0.089961 O\n0.685362 0.497725 0.886368 O\n0.391578 0.986182 0.188613 O\n0.562557 0.760170 0.411446 O\n0.089961 0.739025 0.940355 O\n0.411446 0.562557 0.760170 O\n0.002548 0.816213 0.613123 O\n0.760170 0.411446 0.562557 O\n0.056665 0.909178 0.260836 O\n0.816213 0.613123 0.002548 O\n0.188613 0.391578 0.986182 O\n0.940355 0.089961 0.739025 O\n0.238793 0.590506 0.441345 O\n0.986182 0.188613 0.391578 O\n0.590506 0.441345 0.238793 O\n0.909178 0.260836 0.056665 O\n0.441345 0.238793 0.590506 O\n0.613123 0.002548 0.816213 O\n0.313927 0.501756 0.114391 O\n0.260836 0.056665 0.909178 O\n0.114391 0.313927 0.501756 O\n0.501756 0.114391 0.313927 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"Sn",
"P",
"O"
],
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"density": 3.389558842697292,
"density_atomic": 0.077857989432316,
"volume": 462.38029343534157,
"volume_molar": 7.734775588104809,
"formula_full": "Ti3 Fe2 Sn1 P6 O24",
"formula_reduced": "Ti3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -293.78690166,
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"updated_at": "2021-11-28T01:35:52.249000Z",
"spacegroup": 146
},
{
"id": "mp-758624",
"created_at": "2022-09-04T14:42:39.885923Z",
"structure_string": "Li8 Cu8 P8 O32\n1.0\n4.942762 0.000000 0.000000\n0.000000 9.829878 0.000000\n0.000000 0.000000 14.003398\nLi Cu P O\n8 8 8 32\ndirect\n0.052531 0.033226 0.248183 Li\n0.561387 0.220169 0.996810 Li\n0.561387 0.279831 0.496810 Li\n0.052531 0.466774 0.748183 Li\n0.947469 0.533226 0.248183 Li\n0.438613 0.720169 0.996810 Li\n0.438613 0.779831 0.496810 Li\n0.947469 0.966774 0.748183 Li\n0.945536 0.025591 0.500093 Cu\n0.544553 0.227383 0.247309 Cu\n0.544553 0.272617 0.747309 Cu\n0.945536 0.474409 0.000093 Cu\n0.054464 0.525591 0.500093 Cu\n0.455447 0.727383 0.247309 Cu\n0.455447 0.772617 0.747309 Cu\n0.054464 0.974409 0.000093 Cu\n0.441225 0.032435 0.623483 P\n0.068692 0.214702 0.872787 P\n0.068692 0.285298 0.372787 P\n0.441225 0.467565 0.123483 P\n0.558775 0.532435 0.623483 P\n0.931308 0.714702 0.872787 P\n0.931308 0.785298 0.372787 P\n0.558775 0.967565 0.123483 P\n0.871696 0.989587 0.123819 O\n0.559414 0.966607 0.531848 O\n0.442030 0.032276 0.215661 O\n0.018103 0.057857 0.873890 O\n0.512280 0.186347 0.622254 O\n0.943497 0.225156 0.465263 O\n0.942637 0.274116 0.780571 O\n0.376706 0.246664 0.872429 O\n0.376706 0.253336 0.372429 O\n0.942637 0.225884 0.280571 O\n0.943497 0.274844 0.965263 O\n0.512280 0.313653 0.122254 O\n0.018103 0.442143 0.373890 O\n0.442030 0.467724 0.715661 O\n0.559414 0.533393 0.031848 O\n0.871696 0.510413 0.623819 O\n0.128304 0.489587 0.123819 O\n0.440586 0.466607 0.531848 O\n0.557970 0.532276 0.215661 O\n0.981897 0.557857 0.873890 O\n0.487720 0.686347 0.622254 O\n0.056503 0.725156 0.465263 O\n0.057363 0.774116 0.780571 O\n0.623294 0.746664 0.872429 O\n0.623294 0.753336 0.372429 O\n0.057363 0.725884 0.280571 O\n0.056503 0.774844 0.965263 O\n0.487720 0.813653 0.122254 O\n0.981897 0.942143 0.373890 O\n0.557970 0.967724 0.715661 O\n0.440586 0.033393 0.031848 O\n0.128304 0.010413 0.623819 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.2305505850410245,
"density_atomic": 0.08230699910771752,
"volume": 680.3795619703155,
"volume_molar": 7.316681236450685,
"formula_full": "Li8 Cu8 P8 O32",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -372.1497432,
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"energy_uncorrected": -350.1657432,
"band_gap": 0.0,
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"spacegroup": 29
},
{
"id": "mp-2463",
"created_at": "2022-09-04T14:42:46.659291Z",
"structure_string": "Lu2 Fe4\n1.0\n0.000000 3.573101 3.573101\n3.573101 0.000000 3.573101\n3.573101 3.573101 0.000000\nLu Fe\n2 4\ndirect\n0.500000 0.500000 0.500000 Lu\n0.750000 0.750000 0.750000 Lu\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n",
"nsites": 6,
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"elements": [
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"Fe"
],
"chemical_system": "Fe-Lu",
"density": 10.43459918377121,
"density_atomic": 0.0657635694372372,
"volume": 91.2359236480651,
"volume_molar": 9.15725957628768,
"formula_full": "Lu2 Fe4",
"formula_reduced": "LuFe2",
"formula_anonymous": "AB2",
"energy": -43.97230081,
"energy_per_atom": -7.328716801666666,
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"updated_at": "2021-11-28T01:35:49.844000Z",
"spacegroup": 227
},
{
"id": "mp-1222541",
"created_at": "2022-09-04T14:42:39.896998Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.106205 0.000000 0.000000\n0.000000 8.525573 0.000000\n0.000000 6.463415 8.288871\nLi Fe Si O\n4 4 4 16\ndirect\n0.929372 0.995229 0.156887 Li\n0.070628 0.995229 0.656887 Li\n0.555333 0.500681 0.099794 Li\n0.444667 0.500681 0.599794 Li\n0.567931 0.003444 0.839516 Fe\n0.432069 0.003444 0.339516 Fe\n0.933985 0.501491 0.904454 Fe\n0.066015 0.501491 0.404454 Fe\n0.931404 0.750683 0.530353 Si\n0.068596 0.750683 0.030353 Si\n0.567883 0.249282 0.469174 Si\n0.432117 0.249282 0.969174 Si\n0.566778 0.450337 0.930263 O\n0.433222 0.450337 0.430263 O\n0.959310 0.550823 0.057125 O\n0.040690 0.550823 0.557125 O\n0.887107 0.261547 0.483923 O\n0.112893 0.261547 0.983923 O\n0.611551 0.766317 0.503860 O\n0.388449 0.766317 0.003860 O\n0.067421 0.946353 0.365646 O\n0.932579 0.946353 0.865646 O\n0.453889 0.054641 0.644076 O\n0.546111 0.054641 0.144076 O\n0.993039 0.734616 0.190688 O\n0.006961 0.734616 0.690688 O\n0.504248 0.234555 0.824241 O\n0.495752 0.234555 0.324241 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8507337581229066,
"density_atomic": 0.07759626663190311,
"volume": 360.8421025308454,
"volume_molar": 7.760864048482511,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -212.81391264,
"energy_per_atom": -7.600496880000001,
"energy_above_hull": null,
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"energy_uncorrected": -192.79791264,
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"updated_at": "2021-11-28T01:36:04.431000Z",
"spacegroup": 7
},
{
"id": "mp-1077671",
"created_at": "2022-09-04T14:42:43.811874Z",
"structure_string": "Sr6 Ca2 Mn5 Fe3 O24\n1.0\n7.751530 0.000000 0.000000\n0.000000 7.756805 0.000000\n0.000000 0.000113 7.800284\nSr Ca Mn Fe O\n6 2 5 3 24\ndirect\n0.250622 0.749519 0.251006 Sr\n0.250523 0.250498 0.250964 Sr\n0.749476 0.250588 0.251089 Sr\n0.250523 0.749502 0.749036 Sr\n0.250622 0.250481 0.748994 Sr\n0.749476 0.749412 0.748911 Sr\n0.749186 0.749229 0.251415 Ca\n0.749186 0.250771 0.748585 Ca\n0.501381 0.500000 0.000000 Mn\n0.998769 0.000000 0.500000 Mn\n0.998439 0.500000 0.500000 Mn\n0.501439 0.000000 0.500000 Mn\n0.501271 0.500000 0.500000 Mn\n0.998538 0.000000 0.000000 Fe\n0.998474 0.500000 0.000000 Fe\n0.501326 0.000000 0.000000 Fe\n0.996437 0.997760 0.252735 O\n0.996619 0.502178 0.254521 O\n0.503401 0.997817 0.254507 O\n0.503727 0.502768 0.250757 O\n0.996437 0.002240 0.747265 O\n0.996619 0.497822 0.745479 O\n0.503401 0.002183 0.745493 O\n0.503727 0.497232 0.749243 O\n0.248103 0.000000 0.000000 O\n0.252816 0.500000 0.000000 O\n0.751749 0.000000 0.000000 O\n0.747021 0.500000 0.000000 O\n0.249694 0.000000 0.500000 O\n0.250474 0.500000 0.500000 O\n0.750358 0.000000 0.500000 O\n0.749631 0.500000 0.500000 O\n0.996736 0.751857 0.002009 O\n0.996736 0.248143 0.997991 O\n0.503392 0.747123 0.002101 O\n0.503392 0.252877 0.997899 O\n0.996484 0.750336 0.497321 O\n0.996484 0.249664 0.502679 O\n0.503653 0.749574 0.497126 O\n0.503653 0.250426 0.502874 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 5.07034750716225,
"density_atomic": 0.0852862993158203,
"volume": 469.0085080591619,
"volume_molar": 7.061088132924669,
"formula_full": "Sr6 Ca2 Mn5 Fe3 O24",
"formula_reduced": "Sr6Ca2Mn5(FeO8)3",
"formula_anonymous": "A2B3C5D6E24",
"energy": -298.42595204,
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"updated_at": "2021-11-28T01:35:48.233000Z",
"spacegroup": 3
},
{
"id": "mp-1255912",
"created_at": "2022-09-04T14:42:43.813438Z",
"structure_string": "Mn4 Al4 O14\n1.0\n0.000000 4.699673 4.699673\n4.699673 0.000000 4.699673\n4.699673 4.699673 0.000000\nMn Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.279051 0.279051 0.720949 O\n0.529051 0.529051 0.970949 O\n0.720949 0.279051 0.720949 O\n0.720949 0.279051 0.279051 O\n0.279051 0.720949 0.720949 O\n0.279051 0.720949 0.279051 O\n0.720949 0.720949 0.279051 O\n0.970949 0.529051 0.529051 O\n0.529051 0.970949 0.970949 O\n0.970949 0.970949 0.529051 O\n0.970949 0.529051 0.970949 O\n0.529051 0.970949 0.529051 O\n",
"nsites": 22,
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"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.412609487728667,
"density_atomic": 0.10597166597925216,
"volume": 207.60266243532783,
"volume_molar": 5.682783887892311,
"formula_full": "Mn4 Al4 O14",
"formula_reduced": "Mn2Al2O7",
"formula_anonymous": "A2B2C7",
"energy": -170.50963697,
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"energy_above_hull": null,
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"energy_uncorrected": -154.21963697,
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"updated_at": "2021-11-28T01:35:59.970000Z",
"spacegroup": 227
},
{
"id": "mp-775186",
"created_at": "2022-09-04T14:42:47.152430Z",
"structure_string": "Li8 Sc5 Fe3 Si16 O48\n1.0\n8.950379 0.000000 0.000000\n0.000000 9.901408 0.000000\n0.000000 3.752737 10.112262\nLi Sc Fe Si O\n8 5 3 16 48\ndirect\n0.254818 0.999530 0.748773 Li\n0.746790 0.000000 0.500000 Li\n0.254818 0.000470 0.251227 Li\n0.744874 0.000000 0.000000 Li\n0.753654 0.500112 0.749960 Li\n0.247355 0.500000 0.500000 Li\n0.753654 0.499888 0.250040 Li\n0.247282 0.500000 0.000000 Li\n0.896050 0.000256 0.748039 Sc\n0.896050 0.999744 0.251961 Sc\n0.105123 0.000000 0.000000 Sc\n0.397572 0.500286 0.749737 Sc\n0.397572 0.499714 0.250263 Sc\n0.108353 0.000000 0.500000 Fe\n0.608047 0.500000 0.500000 Fe\n0.606942 0.500000 0.000000 Fe\n0.588128 0.796584 0.739473 Si\n0.087401 0.703180 0.759924 Si\n0.411308 0.797901 0.488362 Si\n0.911126 0.701571 0.512097 Si\n0.587588 0.796776 0.240119 Si\n0.086634 0.701732 0.261860 Si\n0.413589 0.796322 0.987770 Si\n0.910284 0.701110 0.011381 Si\n0.086634 0.298268 0.738140 Si\n0.587588 0.203224 0.759881 Si\n0.911126 0.298429 0.487903 Si\n0.411308 0.202099 0.511638 Si\n0.087401 0.296820 0.240076 Si\n0.588128 0.203416 0.260527 Si\n0.910284 0.298890 0.988619 Si\n0.413589 0.203678 0.012230 Si\n0.504643 0.855860 0.846545 O\n0.087082 0.881713 0.698024 O\n0.751438 0.868610 0.704364 O\n0.495702 0.852320 0.598366 O\n0.915378 0.879598 0.455876 O\n0.246899 0.871715 0.456690 O\n0.501462 0.856083 0.346357 O\n0.086224 0.879600 0.203868 O\n0.751197 0.868745 0.206076 O\n0.251400 0.630975 0.794078 O\n0.587431 0.618121 0.801451 O\n0.001562 0.643687 0.653852 O\n0.496321 0.851582 0.098302 O\n0.911941 0.878841 0.953545 O\n0.249326 0.868010 0.954999 O\n0.746106 0.628244 0.543912 O\n0.415691 0.619750 0.544788 O\n0.995002 0.645211 0.403139 O\n0.251099 0.630307 0.294510 O\n0.587281 0.618086 0.302086 O\n0.001511 0.645124 0.153135 O\n0.001511 0.354876 0.846865 O\n0.746081 0.626929 0.044414 O\n0.587281 0.381914 0.697914 O\n0.417918 0.618174 0.045002 O\n0.251099 0.369693 0.705490 O\n0.995773 0.647103 0.901584 O\n0.995002 0.354789 0.596861 O\n0.415691 0.380250 0.455212 O\n0.746106 0.371756 0.456088 O\n0.001562 0.356313 0.346148 O\n0.587431 0.381879 0.198549 O\n0.251400 0.369025 0.205922 O\n0.751197 0.131255 0.793924 O\n0.086224 0.120400 0.796132 O\n0.501462 0.143917 0.653643 O\n0.995773 0.352897 0.098416 O\n0.417918 0.381826 0.954998 O\n0.746081 0.373071 0.955586 O\n0.246899 0.128285 0.543310 O\n0.915378 0.120402 0.544124 O\n0.495702 0.147680 0.401634 O\n0.751438 0.131390 0.295636 O\n0.087082 0.118287 0.301976 O\n0.504643 0.144140 0.153455 O\n0.249326 0.131990 0.045001 O\n0.911941 0.121159 0.046455 O\n0.496321 0.148418 0.901698 O\n",
"nsites": 80,
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"elements": [
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"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.085489316544077,
"density_atomic": 0.08926953888385572,
"volume": 896.162352805296,
"volume_molar": 6.746019790507842,
"formula_full": "Li8 Sc5 Fe3 Si16 O48",
"formula_reduced": "Li8Sc5Fe3(SiO3)16",
"formula_anonymous": "A3B5C8D16E48",
"energy": -646.3871491900001,
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"energy_uncorrected": -606.64314919,
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"updated_at": "2021-11-28T01:35:53.228000Z",
"spacegroup": 3
},
{
"id": "mp-706469",
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{
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{
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]
}