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{
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"results": [
{
"id": "mp-1211714",
"created_at": "2022-09-04T14:39:28.114840Z",
"structure_string": "K6 Ho2 F12\n1.0\n6.591361 0.000000 0.000000\n0.000000 6.383555 0.000000\n0.000000 6.316554 9.134526\nK Ho F\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.049350 0.734923 0.753143 K\n0.950650 0.265077 0.246857 K\n0.549350 0.265077 0.746857 K\n0.450650 0.734923 0.253143 K\n0.500000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.772582 0.766768 0.564494 F\n0.227418 0.233232 0.435506 F\n0.272582 0.233232 0.935506 F\n0.727418 0.766768 0.064494 F\n0.449764 0.882459 0.723808 F\n0.550236 0.117541 0.276192 F\n0.949764 0.117541 0.776192 F\n0.050236 0.882459 0.223808 F\n0.324434 0.674172 0.547502 F\n0.675566 0.325828 0.452498 F\n0.824434 0.325828 0.952498 F\n0.175566 0.674172 0.047502 F\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.05203628418089599,
"volume": 384.34719762989096,
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"formula_full": "K6 Ho2 F12",
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"updated_at": "2021-11-28T01:34:41.376000Z",
"spacegroup": 14
},
{
"id": "mp-556209",
"created_at": "2022-09-04T14:39:28.113387Z",
"structure_string": "Rb2 Li2 Mo2 O8\n1.0\n2.900145 4.971224 0.000000\n-2.900145 4.971224 0.000000\n0.000000 3.627477 9.568834\nRb Li Mo O\n2 2 2 8\ndirect\n0.476277 0.028958 0.497711 Rb\n0.028958 0.476277 0.997711 Rb\n0.616753 0.132321 0.127597 Li\n0.132321 0.616753 0.627597 Li\n0.747685 0.251327 0.751888 Mo\n0.251327 0.747685 0.251888 Mo\n0.916151 0.997286 0.222933 O\n0.702772 0.274846 0.929837 O\n0.317619 0.429403 0.218457 O\n0.429403 0.317619 0.718457 O\n0.274846 0.702772 0.429837 O\n0.862755 0.495646 0.636578 O\n0.495646 0.862755 0.136578 O\n0.997286 0.916151 0.722933 O\n",
"nsites": 14,
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"elements": [
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"Li",
"Mo",
"O"
],
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"density": 3.037415086441005,
"density_atomic": 0.05074064398141434,
"volume": 275.9129349073304,
"volume_molar": 11.868475225119008,
"formula_full": "Rb2 Li2 Mo2 O8",
"formula_reduced": "RbLiMoO4",
"formula_anonymous": "ABCD4",
"energy": -98.66103794,
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"updated_at": "2021-11-28T01:34:36.252000Z",
"spacegroup": 9
},
{
"id": "mp-1190619",
"created_at": "2022-09-04T14:39:28.109904Z",
"structure_string": "Ca2 B4 H16\n1.0\n0.000000 4.394852 6.589068\n3.751225 0.000000 6.589068\n3.751225 4.394852 0.000000\nCa B H\n2 4 16\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.970707 0.970707 0.529293 B\n0.529293 0.529293 0.970707 B\n0.279293 0.279293 0.720707 B\n0.720707 0.720707 0.279293 B\n0.053061 0.782545 0.446722 H\n0.782545 0.053061 0.717672 H\n0.446722 0.717672 0.053061 H\n0.717672 0.446722 0.782545 H\n0.196939 0.467455 0.803278 H\n0.467455 0.196939 0.532328 H\n0.803278 0.532328 0.196939 H\n0.532328 0.803278 0.467455 H\n0.122716 0.327443 0.652565 H\n0.327443 0.122716 0.897276 H\n0.652565 0.897276 0.122716 H\n0.897276 0.652565 0.327443 H\n0.127284 0.922557 0.597435 H\n0.922557 0.127284 0.352724 H\n0.597435 0.352724 0.127284 H\n0.352724 0.597435 0.922557 H\n",
"nsites": 22,
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"elements": [
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"B",
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],
"chemical_system": "B-Ca-H",
"density": 1.0664392595719039,
"density_atomic": 0.10126312532519476,
"volume": 217.25578713228094,
"volume_molar": 5.94702241379633,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -95.57434787,
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"band_gap": 4.9736,
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"updated_at": "2021-11-28T01:34:36.035000Z",
"spacegroup": 70
},
{
"id": "mp-1234594",
"created_at": "2022-09-04T14:39:28.104911Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.088615 5.359103 6.736106\n3.190808 5.099159 -6.482460\n-6.014531 -0.217109 -6.490291\nMg Ag Pb O\n1 14 6 18\ndirect\n0.833368 0.117509 0.215700 Mg\n0.825468 0.172637 0.647363 Ag\n0.170280 0.334540 0.827575 Ag\n0.664536 0.834141 0.835222 Ag\n0.497263 0.995933 0.502142 Ag\n0.110737 0.892049 0.900596 Ag\n0.248955 0.729563 0.743098 Ag\n0.416838 0.590243 0.602570 Ag\n0.554007 0.432578 0.439600 Ag\n0.692332 0.327607 0.269049 Ag\n0.974493 0.063269 0.006956 Ag\n0.001447 0.497493 0.500436 Ag\n0.840814 0.686051 0.160406 Ag\n0.169212 0.832439 0.336711 Ag\n0.495114 0.506164 0.997668 Ag\n0.506246 0.160751 0.844019 Pb\n0.832745 0.491784 0.841146 Pb\n0.166874 0.160786 0.500965 Pb\n0.833186 0.818773 0.514267 Pb\n0.160202 0.489137 0.172724 Pb\n0.499135 0.833245 0.172137 Pb\n0.770988 0.219246 0.850259 O\n0.565720 0.434256 0.824284 O\n0.892168 0.105198 0.466147 O\n0.237370 0.146032 0.777825 O\n0.849418 0.765044 0.786519 O\n0.476336 0.886129 0.898139 O\n0.099711 0.508123 0.898881 O\n0.431666 0.178230 0.562538 O\n0.815619 0.545975 0.568315 O\n0.596261 0.116138 0.125062 O\n0.189375 0.434532 0.447836 O\n0.895150 0.483689 0.113295 O\n0.562165 0.810371 0.445265 O\n0.070596 0.206955 0.218093 O\n0.774129 0.867467 0.227815 O\n0.428926 0.556250 0.186431 O\n0.104296 0.888140 0.522691 O\n0.234846 0.772113 0.154816 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 8.100717287304853,
"density_atomic": 0.06206068376846069,
"volume": 628.417181890926,
"volume_molar": 9.703632629101744,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -186.46019856,
"energy_per_atom": -4.781030732307692,
"energy_above_hull": null,
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"energy_uncorrected": -174.09419855999997,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.716000Z",
"spacegroup": 5
},
{
"id": "mp-555844",
"created_at": "2022-09-04T14:39:28.070332Z",
"structure_string": "Mn4 Sb4 S8 Cl4\n1.0\n3.821511 0.000000 0.000000\n0.000000 9.571981 0.000000\n0.000000 0.000000 12.367075\nMn Sb S Cl\n4 4 8 4\ndirect\n0.250000 0.496202 0.763838 Mn\n0.750000 0.503798 0.236162 Mn\n0.250000 0.996202 0.736162 Mn\n0.750000 0.003798 0.263838 Mn\n0.750000 0.811309 0.963367 Sb\n0.750000 0.311309 0.536633 Sb\n0.250000 0.688691 0.463367 Sb\n0.250000 0.188691 0.036633 Sb\n0.250000 0.253779 0.675513 S\n0.750000 0.746221 0.324487 S\n0.750000 0.050511 0.882294 S\n0.750000 0.246221 0.175513 S\n0.250000 0.949489 0.117706 S\n0.250000 0.753779 0.824487 S\n0.750000 0.550511 0.617706 S\n0.250000 0.449489 0.382294 S\n0.750000 0.935836 0.614176 Cl\n0.750000 0.435836 0.885824 Cl\n0.250000 0.064164 0.385824 Cl\n0.250000 0.564164 0.114176 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-Mn-S-Sb",
"density": 4.056544479520479,
"density_atomic": 0.044210564397053426,
"volume": 452.3805627175611,
"volume_molar": 13.621497128865805,
"formula_full": "Mn4 Sb4 S8 Cl4",
"formula_reduced": "MnSbS2Cl",
"formula_anonymous": "ABCD2",
"energy": -111.49924522,
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"updated_at": "2021-11-28T01:34:32.399000Z",
"spacegroup": 62
},
{
"id": "mp-1200535",
"created_at": "2022-09-04T14:39:28.070010Z",
"structure_string": "Al2 B4 P4 H14 O26\n1.0\n3.913536 9.688599 0.000000\n-3.913536 9.688599 0.000000\n0.000000 0.651405 7.238920\nAl B P H O\n2 4 4 14 26\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.826645 0.390738 0.295128 B\n0.609262 0.173355 0.204872 B\n0.173355 0.609262 0.704872 B\n0.390738 0.826645 0.795128 B\n0.752257 0.582045 0.930216 P\n0.417955 0.247743 0.569784 P\n0.247743 0.417955 0.069784 P\n0.582045 0.752257 0.430216 P\n0.809690 0.190310 0.250000 H\n0.190310 0.809690 0.750000 H\n0.911701 0.734063 0.684813 H\n0.265937 0.088299 0.815187 H\n0.088299 0.265937 0.315187 H\n0.734063 0.911701 0.184813 H\n0.337145 0.596437 0.202795 H\n0.403563 0.662855 0.297205 H\n0.662855 0.403563 0.797205 H\n0.596437 0.337145 0.702795 H\n0.660950 0.988016 0.682687 H\n0.011984 0.339050 0.817313 H\n0.339050 0.011984 0.317313 H\n0.988016 0.660950 0.182687 H\n0.861109 0.244802 0.322863 O\n0.755198 0.138891 0.177137 O\n0.138891 0.755198 0.677137 O\n0.244802 0.861109 0.822863 O\n0.846698 0.432503 0.079856 O\n0.567497 0.153302 0.420144 O\n0.153302 0.567497 0.920144 O\n0.432503 0.846698 0.579856 O\n0.918883 0.464923 0.765319 O\n0.535077 0.081117 0.734681 O\n0.081117 0.535077 0.234681 O\n0.464923 0.918883 0.265319 O\n0.583080 0.640609 0.856327 O\n0.359391 0.416920 0.643673 O\n0.416920 0.359391 0.143673 O\n0.640609 0.583080 0.356327 O\n0.292296 0.707704 0.250000 O\n0.707704 0.292296 0.750000 O\n0.023261 0.630195 0.619260 O\n0.369805 0.976739 0.880740 O\n0.976739 0.369805 0.380740 O\n0.630195 0.023261 0.119260 O\n0.715999 0.749281 0.967320 O\n0.250719 0.284001 0.532680 O\n0.284001 0.250719 0.032680 O\n0.749281 0.715999 0.467320 O\n",
"nsites": 50,
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"B",
"P",
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],
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"density_atomic": 0.09108270439674993,
"volume": 548.9516405024984,
"volume_molar": 6.611728099077926,
"formula_full": "Al2 B4 P4 H14 O26",
"formula_reduced": "AlB2P2H7O13",
"formula_anonymous": "AB2C2D7E13",
"energy": -332.56391351,
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"spacegroup": 15
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{
"id": "mp-27319",
"created_at": "2022-09-04T14:39:28.069572Z",
"structure_string": "Sc4 Co6 Si2\n1.0\n2.509125 -4.345932 0.000000\n2.509125 4.345932 0.000000\n0.000000 0.000000 7.473423\nSc Co Si\n4 6 2\ndirect\n0.333333 0.666667 0.560869 Sc\n0.666667 0.333333 0.439131 Sc\n0.666667 0.333333 0.060869 Sc\n0.333333 0.666667 0.939131 Sc\n0.829158 0.170842 0.750000 Co\n0.658317 0.829158 0.250000 Co\n0.170842 0.829158 0.250000 Co\n0.829158 0.658317 0.750000 Co\n0.170842 0.341683 0.250000 Co\n0.341683 0.170842 0.750000 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
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"density": 6.00685618715166,
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"volume": 162.98768236019558,
"volume_molar": 8.179456377660557,
"formula_full": "Sc4 Co6 Si2",
"formula_reduced": "Sc2Co3Si",
"formula_anonymous": "AB2C3",
"energy": -86.03005414,
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"updated_at": "2021-11-28T01:34:40.843000Z",
"spacegroup": 194
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{
"id": "mp-864958",
"created_at": "2022-09-04T14:39:28.066931Z",
"structure_string": "Fe4 C8 Cl4 O18\n1.0\n0.000000 8.964850 11.940506\n0.890435 0.000000 11.940506\n0.890435 8.964850 0.000000\nFe C Cl O\n4 8 4 18\ndirect\n0.181597 0.958588 0.817423 Fe\n0.042392 0.817423 0.958588 Fe\n0.432577 0.207608 0.068403 Fe\n0.291412 0.068403 0.207608 Fe\n0.996348 0.153759 0.704110 C\n0.145783 0.704110 0.153759 C\n0.545890 0.104217 0.253652 C\n0.096241 0.253652 0.104217 C\n0.028181 0.225379 0.741497 C\n0.004943 0.741497 0.225379 C\n0.508503 0.245057 0.221819 C\n0.024621 0.221819 0.245057 C\n0.057510 0.898794 0.579606 Cl\n0.464091 0.579606 0.898794 Cl\n0.670394 0.785909 0.192490 Cl\n0.351206 0.192490 0.785909 Cl\n0.186115 0.087497 0.741981 O\n0.984407 0.741981 0.087497 O\n0.508019 0.265593 0.063885 O\n0.162503 0.063885 0.265593 O\n0.429013 0.703419 0.160454 O\n0.707114 0.160454 0.703419 O\n0.089546 0.542886 0.820987 O\n0.546581 0.820987 0.542886 O\n0.933769 0.404116 0.741114 O\n0.921001 0.741114 0.404116 O\n0.508886 0.328999 0.316231 O\n0.845884 0.316231 0.328999 O\n0.071644 0.007112 0.758255 O\n0.162989 0.758255 0.007112 O\n0.491745 0.087011 0.178356 O\n0.242888 0.178356 0.087011 O\n0.155604 0.844396 0.844396 O\n0.405604 0.094396 0.094396 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 6.526609224095355,
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"volume": 190.63295349643425,
"volume_molar": 3.376524939559004,
"formula_full": "Fe4 C8 Cl4 O18",
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"formula_anonymous": "A2B2C4D9",
"energy": -126.16815734000002,
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"updated_at": "2021-11-28T01:34:32.124000Z",
"spacegroup": 43
},
{
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{
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{
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}