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{
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"results": [
{
"id": "mp-1223915",
"created_at": "2022-09-04T14:40:26.901291Z",
"structure_string": "Ho2 Ge2 Pd2\n1.0\n2.186043 5.223192 0.000000\n-2.186043 5.223192 0.000000\n0.000000 4.692820 5.196294\nHo Ge Pd\n2 2 2\ndirect\n0.455936 0.455936 0.303853 Ho\n0.544064 0.544064 0.696147 Ho\n0.159377 0.159377 0.894869 Ge\n0.840623 0.840623 0.105131 Ge\n0.822533 0.822533 0.726164 Pd\n0.177467 0.177467 0.273836 Pd\n",
"nsites": 6,
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"elements": [
"Ho",
"Ge",
"Pd"
],
"chemical_system": "Ge-Ho-Pd",
"density": 9.627353380612368,
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"volume": 118.6638408937062,
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"formula_full": "Ho2 Ge2 Pd2",
"formula_reduced": "HoGePd",
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"spacegroup": 12
},
{
"id": "mp-766136",
"created_at": "2022-09-04T14:40:26.114374Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n5.161332 0.000000 0.000000\n0.000000 8.143295 0.000000\n0.000000 4.679357 12.841388\nLi Fe P O\n4 4 8 28\ndirect\n0.507194 0.428809 0.825410 Li\n0.922971 0.975200 0.164041 Li\n0.077029 0.975200 0.664041 Li\n0.492806 0.428809 0.325410 Li\n0.014805 0.728766 0.366610 Fe\n0.985195 0.728766 0.866610 Fe\n0.506562 0.269163 0.144547 Fe\n0.493438 0.269163 0.644547 Fe\n0.457381 0.820876 0.200258 P\n0.014386 0.300635 0.981042 P\n0.520890 0.696452 0.519990 P\n0.542619 0.820876 0.700258 P\n0.984846 0.177797 0.303756 P\n0.985614 0.300635 0.481042 P\n0.479110 0.696452 0.019990 P\n0.015154 0.177797 0.803756 P\n0.973090 0.155655 0.924927 O\n0.272539 0.275707 0.771385 O\n0.781235 0.280531 0.743560 O\n0.443025 0.519736 0.596949 O\n0.304891 0.306944 0.003524 O\n0.805151 0.702216 0.486998 O\n0.901297 0.470700 0.904646 O\n0.340029 0.768784 0.427130 O\n0.499946 0.010580 0.191813 O\n0.346494 0.694551 0.771301 O\n0.967650 0.992017 0.301752 O\n0.826931 0.763600 0.723642 O\n0.491019 0.834180 0.580749 O\n0.856166 0.222444 0.080997 O\n0.659971 0.768784 0.927130 O\n0.026910 0.155655 0.424927 O\n0.727461 0.275707 0.271385 O\n0.500054 0.010580 0.691813 O\n0.218765 0.280531 0.243560 O\n0.032350 0.992017 0.801752 O\n0.143834 0.222444 0.580997 O\n0.556975 0.519736 0.096949 O\n0.695109 0.306944 0.503524 O\n0.194849 0.702216 0.986998 O\n0.098703 0.470700 0.404646 O\n0.653506 0.694551 0.271301 O\n0.173069 0.763600 0.223642 O\n0.508981 0.834180 0.080749 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9133134563806795,
"density_atomic": 0.08152273560426543,
"volume": 539.7267360308973,
"volume_molar": 7.387069037075971,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.5277942,
"energy_per_atom": -7.557449868181819,
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"updated_at": "2021-11-28T01:34:51.624000Z",
"spacegroup": 7
},
{
"id": "mp-766557",
"created_at": "2022-09-04T14:40:26.121800Z",
"structure_string": "Mn10 O5 F15\n1.0\n4.854532 0.000000 0.000000\n0.320677 5.811846 0.000000\n0.697273 2.806235 13.327635\nMn O F\n10 5 15\ndirect\n0.492155 0.503024 0.002834 Mn\n0.497989 0.701492 0.400045 Mn\n0.494446 0.300882 0.602584 Mn\n0.501106 0.099840 0.199753 Mn\n0.530708 0.884844 0.792036 Mn\n0.998188 0.599895 0.200677 Mn\n0.998346 0.201714 0.400403 Mn\n0.980276 0.409733 0.804985 Mn\n0.005028 0.797514 0.597720 Mn\n0.006795 0.998075 0.998813 Mn\n0.692780 0.788044 0.262475 O\n0.689368 0.582953 0.865301 O\n0.704083 0.980010 0.658776 O\n0.305027 0.410891 0.139216 O\n0.301836 0.618479 0.537184 O\n0.801020 0.089597 0.861313 F\n0.801459 0.283709 0.259976 F\n0.806150 0.482063 0.660743 F\n0.802698 0.679946 0.060536 F\n0.803389 0.879534 0.461423 F\n0.695966 0.179381 0.059922 F\n0.689919 0.383387 0.460209 F\n0.307133 0.020177 0.339754 F\n0.314321 0.828931 0.929906 F\n0.297432 0.209204 0.747040 F\n0.197846 0.114853 0.540142 F\n0.197134 0.520753 0.338654 F\n0.199380 0.914179 0.139430 F\n0.200984 0.322372 0.939802 F\n0.187036 0.714525 0.738354 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.037835961526484,
"density_atomic": 0.07978232681679641,
"volume": 376.02312688734673,
"volume_molar": 7.548213997103142,
"formula_full": "Mn10 O5 F15",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -223.24597024,
"energy_per_atom": -7.441532341333333,
"energy_above_hull": null,
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"energy_uncorrected": -196.20097024,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:03.983000Z",
"spacegroup": 1
},
{
"id": "mp-755781",
"created_at": "2022-09-04T14:40:26.124596Z",
"structure_string": "Tb2 Nb2 O8\n1.0\n-3.683398 3.683398 3.359788\n3.683398 -3.683398 3.359788\n3.683398 3.683398 -3.359788\nTb Nb O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Nb\n0.750000 0.250000 0.500000 Nb\n0.316617 0.507927 0.191309 O\n0.874692 0.683383 0.191309 O\n0.375308 0.066617 0.308691 O\n0.492073 0.683383 0.808691 O\n0.316617 0.125308 0.808691 O\n0.933383 0.242073 0.308691 O\n0.933383 0.624692 0.691309 O\n0.757927 0.066617 0.691309 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tb",
"density": 5.7525763343132565,
"density_atomic": 0.06581306004072086,
"volume": 182.33463073400898,
"volume_molar": 9.150373430856867,
"formula_full": "Tb2 Nb2 O8",
"formula_reduced": "TbNbO4",
"formula_anonymous": "ABC4",
"energy": -110.9224084,
"energy_per_atom": -9.243534033333333,
"energy_above_hull": null,
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"energy_uncorrected": -105.4264084,
"band_gap": 3.9277,
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"is_magnetic": false,
"total_magnetization": 2.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.638000Z",
"spacegroup": 141
},
{
"id": "mp-20242",
"created_at": "2022-09-04T14:40:26.127744Z",
"structure_string": "Rb2 Mn2 As2\n1.0\n4.485616 0.000000 0.000000\n0.000000 4.485616 0.000000\n0.000000 0.000000 8.399636\nRb Mn As\n2 2 2\ndirect\n0.000000 0.500000 0.653865 Rb\n0.500000 0.000000 0.346135 Rb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.163440 As\n0.500000 0.000000 0.836560 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"As"
],
"chemical_system": "As-Mn-Rb",
"density": 4.231300114502648,
"density_atomic": 0.03550149154857374,
"volume": 169.006983602103,
"volume_molar": 16.963064077914602,
"formula_full": "Rb2 Mn2 As2",
"formula_reduced": "RbMnAs",
"formula_anonymous": "ABC",
"energy": -30.81870643,
"energy_per_atom": -5.1364510716666665,
"energy_above_hull": null,
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"energy_uncorrected": -30.81870643,
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"updated_at": "2021-11-28T01:34:50.581000Z",
"spacegroup": 129
},
{
"id": "mp-1197427",
"created_at": "2022-09-04T14:40:26.132626Z",
"structure_string": "K8 Ca4 Si16 O60\n1.0\n7.114626 0.000000 0.000000\n0.000000 6.445195 0.000000\n0.000000 5.332129 31.159120\nK Ca Si O\n8 4 16 60\ndirect\n0.648409 0.081847 0.831829 K\n0.851591 0.081847 0.331829 K\n0.351591 0.918153 0.168171 K\n0.148409 0.918153 0.668171 K\n0.660618 0.432088 0.944447 K\n0.839382 0.432088 0.444447 K\n0.339382 0.567912 0.055553 K\n0.160618 0.567912 0.555553 K\n0.152581 0.476223 0.757977 Ca\n0.347419 0.476223 0.257977 Ca\n0.847419 0.523777 0.242023 Ca\n0.652581 0.523777 0.742023 Ca\n0.869450 0.566226 0.843097 Si\n0.630550 0.566226 0.343097 Si\n0.130550 0.433774 0.156903 Si\n0.369450 0.433774 0.656903 Si\n0.435321 0.574227 0.841663 Si\n0.064679 0.574227 0.341663 Si\n0.564679 0.425773 0.158337 Si\n0.935321 0.425773 0.658337 Si\n0.150316 0.944159 0.825154 Si\n0.349684 0.944159 0.325154 Si\n0.849684 0.055841 0.174846 Si\n0.650316 0.055841 0.674846 Si\n0.154650 0.259180 0.893310 Si\n0.345350 0.259180 0.393310 Si\n0.845350 0.740820 0.106690 Si\n0.654650 0.740820 0.606690 Si\n0.431139 0.481290 0.797829 O\n0.068861 0.481290 0.297829 O\n0.568861 0.518710 0.202171 O\n0.931139 0.518710 0.702171 O\n0.651969 0.609381 0.858626 O\n0.848031 0.609381 0.358626 O\n0.348031 0.390619 0.141374 O\n0.151969 0.390619 0.641374 O\n0.874939 0.475558 0.799018 O\n0.625061 0.475558 0.299018 O\n0.125061 0.524442 0.200982 O\n0.374939 0.524442 0.700982 O\n0.168103 0.118240 0.938539 O\n0.331897 0.118240 0.438539 O\n0.831897 0.881760 0.061461 O\n0.668103 0.881760 0.561461 O\n0.337588 0.425586 0.882875 O\n0.162412 0.425586 0.382875 O\n0.662412 0.574414 0.117125 O\n0.837588 0.574414 0.617125 O\n0.140144 0.053633 0.773469 O\n0.359856 0.053633 0.273469 O\n0.859856 0.946367 0.226531 O\n0.640144 0.946367 0.726531 O\n0.344454 0.812461 0.836609 O\n0.155546 0.812461 0.336609 O\n0.655546 0.187539 0.163391 O\n0.844454 0.187539 0.663391 O\n0.152634 0.145169 0.849356 O\n0.347366 0.145169 0.349356 O\n0.847366 0.854831 0.150644 O\n0.652634 0.854831 0.650644 O\n0.958135 0.408946 0.884847 O\n0.541865 0.408946 0.384847 O\n0.041865 0.591054 0.115153 O\n0.458135 0.591054 0.615153 O\n0.965196 0.801520 0.839922 O\n0.534804 0.801520 0.339922 O\n0.034804 0.198480 0.160078 O\n0.465196 0.198480 0.660078 O\n0.135640 0.865576 0.752217 O\n0.364360 0.865576 0.252217 O\n0.864360 0.134424 0.247783 O\n0.635640 0.134424 0.747783 O\n0.081849 0.669338 0.954547 O\n0.418151 0.669338 0.454547 O\n0.918151 0.330662 0.045453 O\n0.581849 0.330662 0.545453 O\n0.210997 0.558420 0.972683 O\n0.289003 0.558420 0.472683 O\n0.789003 0.441580 0.027317 O\n0.710997 0.441580 0.527317 O\n0.774639 0.957389 0.961500 O\n0.725361 0.957389 0.461500 O\n0.225361 0.042611 0.038500 O\n0.274639 0.042611 0.538500 O\n0.618620 0.994513 0.943233 O\n0.881380 0.994513 0.443233 O\n0.381380 0.005487 0.056767 O\n0.118620 0.005487 0.556767 O\n",
"nsites": 88,
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"elements": [
"K",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-K-O-Si",
"density": 2.1877349497357987,
"density_atomic": 0.06158987912297548,
"volume": 1428.8061813580098,
"volume_molar": 9.77780902601821,
"formula_full": "K8 Ca4 Si16 O60",
"formula_reduced": "K2CaSi4O15",
"formula_anonymous": "AB2C4D15",
"energy": -579.6300421799999,
"energy_per_atom": -6.586705024772726,
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"updated_at": "2021-11-28T01:35:00.457000Z",
"spacegroup": 14
},
{
"id": "mp-694557",
"created_at": "2022-09-04T14:40:26.139171Z",
"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.245663 0.000000 0.000000\n0.000000 9.445226 0.000000\n0.000000 0.000000 10.219420\nLi Mn P O\n4 4 16 48\ndirect\n0.357465 0.746926 0.172057 Li\n0.857465 0.753074 0.827943 Li\n0.642535 0.246926 0.327943 Li\n0.142535 0.253074 0.672057 Li\n0.001396 0.260122 0.292954 Mn\n0.998604 0.760122 0.207046 Mn\n0.501396 0.239878 0.707046 Mn\n0.498604 0.739878 0.792954 Mn\n0.499628 0.020999 0.979449 P\n0.793685 0.537466 0.392347 P\n0.501479 0.945342 0.388102 P\n0.001479 0.554658 0.611898 P\n0.999628 0.479001 0.020551 P\n0.498521 0.445342 0.111898 P\n0.293685 0.962534 0.607653 P\n0.706315 0.462534 0.892347 P\n0.206315 0.037466 0.107653 P\n0.297417 0.455397 0.891712 P\n0.000372 0.979001 0.479449 P\n0.500372 0.520999 0.520551 P\n0.202583 0.544603 0.391712 P\n0.998521 0.054658 0.888102 P\n0.702583 0.955397 0.608288 P\n0.797417 0.044603 0.108288 P\n0.004636 0.137591 0.450522 O\n0.994393 0.647733 0.728305 O\n0.495364 0.862409 0.950522 O\n0.485468 0.601423 0.121285 O\n0.005607 0.147733 0.771695 O\n0.494393 0.852267 0.271695 O\n0.320012 0.357247 0.775521 O\n0.639893 0.402801 0.024599 O\n0.504636 0.362409 0.549478 O\n0.367812 0.384180 0.018178 O\n0.625132 0.561952 0.420785 O\n0.663692 0.367541 0.780965 O\n0.995364 0.637591 0.049478 O\n0.125132 0.938048 0.579215 O\n0.629082 0.056990 0.075297 O\n0.874868 0.438048 0.920785 O\n0.340476 0.607759 0.876128 O\n0.867812 0.115820 0.981822 O\n0.159524 0.392241 0.376128 O\n0.999850 0.379108 0.135121 O\n0.132188 0.615820 0.518178 O\n0.659524 0.107759 0.623872 O\n0.500150 0.620892 0.635121 O\n0.499850 0.120892 0.864879 O\n0.840476 0.892241 0.123872 O\n0.014532 0.398577 0.621285 O\n0.129082 0.443010 0.924703 O\n0.318840 0.119926 0.625518 O\n0.163692 0.132459 0.219035 O\n0.681160 0.619926 0.874482 O\n0.374868 0.061952 0.079215 O\n0.139893 0.097199 0.975401 O\n0.870918 0.943010 0.575297 O\n0.632188 0.884180 0.481822 O\n0.505607 0.352267 0.228305 O\n0.679988 0.857247 0.724479 O\n0.179988 0.642753 0.275521 O\n0.181160 0.880074 0.125518 O\n0.336308 0.867541 0.719035 O\n0.836308 0.632459 0.280965 O\n0.860107 0.597199 0.524599 O\n0.514532 0.101423 0.378715 O\n0.818840 0.380074 0.374482 O\n0.360107 0.902801 0.475401 O\n0.820012 0.142753 0.224479 O\n0.985468 0.898577 0.878715 O\n0.370918 0.556990 0.424703 O\n0.000150 0.879108 0.364879 O\n",
"nsites": 72,
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"elements": [
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],
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"volume": 892.4351385120425,
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"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -549.85594042,
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"updated_at": "2021-11-28T01:34:49.019000Z",
"spacegroup": 19
},
{
"id": "mp-3648",
"created_at": "2022-09-04T14:40:56.764236Z",
"structure_string": "Zn2 Cu1 Au1\n1.0\n0.000000 3.091361 3.091361\n3.091361 0.000000 3.091361\n3.091361 3.091361 0.000000\nZn Cu Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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],
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"density": 10.997999743678267,
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"volume": 59.08526213167335,
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"formula_full": "Zn2 Cu1 Au1",
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"formula_anonymous": "ABC2",
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