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{
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{
"id": "mp-28423",
"created_at": "2022-09-04T14:48:22.772774Z",
"structure_string": "Ga4 Te2 Se4\n1.0\n-3.717508 3.717508 5.497788\n3.717508 -3.717508 5.497788\n3.717508 3.717508 -5.497788\nGa Te Se\n4 2 4\ndirect\n0.651400 0.426169 0.225231 Ga\n0.176169 0.450938 0.274769 Ga\n0.176169 0.901400 0.725231 Ga\n0.200938 0.426169 0.774769 Ga\n0.030333 0.030333 0.000000 Te\n0.780333 0.280333 0.500000 Te\n0.901296 0.649165 0.252131 Se\n0.399165 0.647034 0.247869 Se\n0.399165 0.151296 0.752131 Se\n0.397034 0.649165 0.747869 Se\n",
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{
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"structure_string": "Na4 Al1 Fe3 O8\n1.0\n5.439110 0.000000 0.000000\n0.009055 5.756093 0.000000\n0.003099 0.001245 7.116095\nNa Al Fe O\n4 1 3 8\ndirect\n0.511772 0.920267 0.374411 Na\n0.008728 0.081850 0.620543 Na\n0.009827 0.583720 0.883884 Na\n0.512374 0.410423 0.121521 Na\n0.021068 0.065174 0.126032 Al\n0.021233 0.567105 0.367948 Fe\n0.521373 0.435536 0.626549 Fe\n0.521010 0.935966 0.878654 Fe\n0.940967 0.885782 0.322447 O\n0.440687 0.114569 0.659960 O\n0.439163 0.615414 0.842978 O\n0.941290 0.363110 0.165591 O\n0.368300 0.546776 0.404382 O\n0.868241 0.463930 0.593392 O\n0.865061 0.966385 0.920724 O\n0.344907 0.043992 0.090983 O\n",
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"volume": 222.7908659104734,
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"formula_full": "Na4 Al1 Fe3 O8",
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"spacegroup": 1
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{
"id": "mp-755664",
"created_at": "2022-09-04T14:48:22.791105Z",
"structure_string": "Li4 Ta6 S12\n1.0\n2.904603 -5.030921 0.000000\n2.904603 5.030921 0.000000\n0.000000 0.000000 12.986068\nLi Ta S\n4 6 12\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.500706 Ta\n0.333333 0.666667 0.999294 Ta\n0.666667 0.333333 0.000706 Ta\n0.666667 0.333333 0.499294 Ta\n0.000913 0.334519 0.879628 S\n0.999087 0.333606 0.120372 S\n0.000913 0.666394 0.620372 S\n0.999087 0.665481 0.379628 S\n0.333606 0.999087 0.879628 S\n0.333606 0.334519 0.620372 S\n0.334519 0.333606 0.379628 S\n0.334519 0.000913 0.120372 S\n0.665481 0.666394 0.879628 S\n0.666394 0.665481 0.120372 S\n0.665481 0.999087 0.620372 S\n0.666394 0.000913 0.379628 S\n",
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"elements": [
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"density": 6.555200954580516,
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"volume": 379.526362117655,
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"formula_full": "Li4 Ta6 S12",
"formula_reduced": "Li2(TaS2)3",
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"energy": -162.02174646,
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"spacegroup": 182
},
{
"id": "mp-1185079",
"created_at": "2022-09-04T14:48:22.794659Z",
"structure_string": "K3 Tm1\n1.0\n0.000000 4.831621 4.831621\n4.831621 0.000000 4.831621\n4.831621 4.831621 0.000000\nK Tm\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n",
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"formula_full": "K3 Tm1",
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"updated_at": "2021-11-28T01:38:59.075000Z",
"spacegroup": 225
},
{
"id": "mp-19332",
"created_at": "2022-09-04T14:48:24.546291Z",
"structure_string": "Ba1 Gd2 Ni1 O5\n1.0\n-1.917250 2.936768 5.781887\n1.917250 -2.936768 5.781887\n1.917250 2.936768 -5.781887\nBa Gd Ni O\n1 2 1 5\ndirect\n0.500000 0.000000 0.500000 Ba\n0.796570 0.796570 0.000000 Gd\n0.203430 0.203430 0.000000 Gd\n0.000000 0.500000 0.500000 Ni\n0.093672 0.352288 0.741385 O\n0.906328 0.647712 0.258615 O\n0.389097 0.647712 0.741385 O\n0.610903 0.352288 0.258615 O\n0.000000 0.000000 0.000000 O\n",
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"density": 7.530153333522123,
"density_atomic": 0.0691137619333015,
"volume": 130.2200856710055,
"volume_molar": 8.713374285445047,
"formula_full": "Ba1 Gd2 Ni1 O5",
"formula_reduced": "BaGd2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -88.21530755,
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"updated_at": "2021-11-28T01:39:29.884000Z",
"spacegroup": 71
},
{
"id": "mp-1099904",
"created_at": "2022-09-04T14:48:22.798278Z",
"structure_string": "Ba4 Mn4 O10\n1.0\n-2.904515 2.908295 8.311078\n2.904515 -2.908295 8.311078\n2.904515 2.908295 -8.311078\nBa Mn O\n4 4 10\ndirect\n0.390708 0.887817 0.505665 Ba\n0.617848 0.112183 0.502891 Ba\n0.890708 0.385043 0.502891 Ba\n0.117848 0.614957 0.505665 Ba\n0.004615 0.000000 0.004615 Mn\n0.504615 0.500000 0.004615 Mn\n0.764894 0.799233 0.064127 Mn\n0.264894 0.200767 0.965661 Mn\n0.760425 0.752325 0.504723 O\n0.752398 0.247675 0.008100 O\n0.260425 0.755702 0.008100 O\n0.252398 0.244298 0.504723 O\n0.854088 0.820503 0.957257 O\n0.136754 0.179497 0.033585 O\n0.354088 0.396831 0.033585 O\n0.636754 0.603169 0.957257 O\n0.054271 0.944147 0.498418 O\n0.554271 0.055853 0.110124 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density": 5.493646485270391,
"density_atomic": 0.06409779285050839,
"volume": 280.8209019299677,
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"formula_full": "Ba4 Mn4 O10",
"formula_reduced": "Ba2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -137.98220253,
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"spacegroup": 46
},
{
"id": "mp-867526",
"created_at": "2022-09-04T14:48:22.807864Z",
"structure_string": "Li6 Mn2 Ni4 O12\n1.0\n2.503734 4.466832 0.000000\n-2.503734 4.466832 0.000000\n0.000000 1.016468 9.922076\nLi Mn Ni O\n6 2 4 12\ndirect\n0.186311 0.468891 0.255334 Li\n0.134571 0.865429 0.750000 Li\n0.468891 0.186311 0.755334 Li\n0.531109 0.813689 0.244666 Li\n0.865429 0.134571 0.250000 Li\n0.813689 0.531109 0.744666 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.171100 0.663292 0.500291 Ni\n0.663292 0.171100 0.000291 Ni\n0.336708 0.828900 0.999709 Ni\n0.828900 0.336708 0.499709 Ni\n0.991853 0.808594 0.107690 O\n0.325617 0.505078 0.888027 O\n0.191406 0.008147 0.392310 O\n0.505078 0.325617 0.388027 O\n0.494922 0.674383 0.611973 O\n0.174934 0.310105 0.610515 O\n0.808594 0.991853 0.607690 O\n0.674383 0.494922 0.111973 O\n0.310105 0.174934 0.110515 O\n0.008147 0.191406 0.892310 O\n0.689895 0.825066 0.889485 O\n0.825066 0.689895 0.389485 O\n",
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"volume": 221.9322165176436,
"volume_molar": 5.568779362700195,
"formula_full": "Li6 Mn2 Ni4 O12",
"formula_reduced": "Li3Mn(NiO3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:48:22.810016Z",
"structure_string": "Ho4 P4 Pd4\n1.0\n4.003491 0.000000 0.000000\n0.000000 6.895519 0.000000\n0.000000 0.000000 7.743651\nHo P Pd\n4 4 4\ndirect\n0.250000 0.528879 0.186835 Ho\n0.750000 0.471121 0.813165 Ho\n0.750000 0.971121 0.686835 Ho\n0.250000 0.028879 0.313165 Ho\n0.250000 0.752579 0.877271 P\n0.750000 0.247421 0.122729 P\n0.750000 0.747421 0.377271 P\n0.250000 0.252579 0.622729 P\n0.250000 0.648312 0.561453 Pd\n0.750000 0.351688 0.438547 Pd\n0.750000 0.851688 0.061453 Pd\n0.250000 0.148312 0.938547 Pd\n",
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"formula_full": "Ho4 P4 Pd4",
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{
"id": "mp-1030927",
"created_at": "2022-09-04T14:48:22.810331Z",
"structure_string": "K1 Mg6 C1 O8\n1.0\n8.813076 0.000000 0.000000\n0.000000 4.354567 0.000000\n0.000000 0.000000 4.354567\nK Mg C O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 K\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254214 0.000000 0.500000 Mg\n0.745786 0.000000 0.500000 Mg\n0.254214 0.500000 0.000000 Mg\n0.745786 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 C\n0.273557 0.000000 0.000000 O\n0.726443 -0.000000 -0.000000 O\n0.245907 0.500000 0.500000 O\n0.754093 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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],
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"volume": 167.11578349603616,
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"formula_full": "K1 Mg6 C1 O8",
"formula_reduced": "KMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -90.86016576,
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{
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"created_at": "2022-09-04T14:48:22.815588Z",
"structure_string": "K2 V6 O14\n1.0\n0.000000 -3.792298 0.000000\n6.444507 -1.896149 -5.134303\n6.600562 -1.896149 7.204579\nK V O\n2 6 14\ndirect\n0.831686 0.754944 0.581684 K\n0.168314 0.245056 0.418316 K\n0.792112 0.363315 0.052462 V\n0.207888 0.636685 0.947538 V\n0.557231 0.655772 0.229766 V\n0.442769 0.344228 0.770234 V\n0.942455 0.942221 0.172870 V\n0.057545 0.057779 0.827130 V\n0.475085 0.888943 0.160887 O\n0.524915 0.111057 0.839113 O\n0.300578 0.396003 0.002841 O\n0.699422 0.603997 0.997159 O\n0.685331 0.406013 0.223326 O\n0.314669 0.593987 0.776675 O\n0.930561 0.309066 0.829812 O\n0.069439 0.690934 0.170188 O\n0.470533 0.659614 0.399321 O\n0.529467 0.340386 0.600679 O\n0.898457 0.128749 0.074337 O\n0.101543 0.871251 0.925663 O\n0.835760 0.995369 0.333112 O\n0.164240 0.004631 0.666888 O\n",
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{
"id": "mp-1233805",
"created_at": "2022-09-04T14:48:22.822381Z",
"structure_string": "Mg1 Ag4 Te8 Mo2 O24\n1.0\n-0.016172 -5.836776 -0.035244\n-8.848233 2.908521 2.143319\n-0.222636 -0.077143 -12.003168\nMg Ag Te Mo O\n1 4 8 2 24\ndirect\n0.031964 0.931061 0.964756 Mg\n0.930678 0.453698 0.319364 Ag\n0.530980 0.578205 0.256194 Ag\n0.015252 0.571985 0.747559 Ag\n0.488954 0.436385 0.763336 Ag\n0.985004 0.667383 0.079292 Te\n0.312853 0.298749 0.426148 Te\n0.001334 0.303054 0.919713 Te\n0.697183 0.675393 0.555933 Te\n0.511852 0.819388 0.882659 Te\n0.814823 0.195619 0.597808 Te\n0.427108 0.217383 0.100766 Te\n0.278492 0.839317 0.387556 Te\n0.137301 0.994177 0.721168 Mo\n0.866289 0.997083 0.247274 Mo\n0.807795 0.967942 0.862191 O\n0.878083 0.020171 0.625698 O\n0.178078 0.036243 0.117641 O\n0.147769 0.983928 0.348024 O\n0.802297 0.773884 0.185112 O\n0.998979 0.219848 0.345211 O\n0.204404 0.200961 0.829606 O\n0.978604 0.776686 0.669527 O\n0.779435 0.475171 0.081357 O\n0.332398 0.499088 0.426950 O\n0.185294 0.494981 0.904289 O\n0.700024 0.486709 0.581781 O\n0.299735 0.944098 0.858132 O\n0.376341 0.030480 0.633088 O\n0.717001 0.038550 0.137742 O\n0.615731 0.958546 0.357655 O\n0.843960 0.718945 0.950855 O\n0.149432 0.303129 0.582434 O\n0.197873 0.315746 0.068521 O\n0.894432 0.684423 0.426143 O\n0.459994 0.688193 0.740427 O\n0.801646 0.295605 0.751701 O\n0.494347 0.309444 0.256917 O\n0.220033 0.691210 0.250583 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Mg",
"Ag",
"Te",
"Mo",
"O"
],
"chemical_system": "Ag-Mg-Mo-O-Te",
"density": 5.468760173889643,
"density_atomic": 0.06257965987699539,
"volume": 623.2056881845822,
"volume_molar": 9.6231599402057,
"formula_full": "Mg1 Ag4 Te8 Mo2 O24",
"formula_reduced": "MgAg4Te8(MoO12)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -234.87525394,
"energy_per_atom": -6.022442408717948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.98325394,
"band_gap": 1.666,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.023000Z",
"spacegroup": 1
},
{
"id": "mp-542079",
"created_at": "2022-09-04T14:48:22.827160Z",
"structure_string": "K12 La4 P8 Se32\n1.0\n18.077291 0.000000 0.000000\n0.000000 9.675436 0.000000\n0.000000 0.082765 10.160532\nK La P Se\n12 4 8 32\ndirect\n0.206691 0.120703 0.372972 K\n0.706691 0.879297 0.127028 K\n0.793309 0.879297 0.627028 K\n0.293309 0.120703 0.872972 K\n0.714506 0.382025 0.626042 K\n0.214506 0.617975 0.873958 K\n0.285494 0.617975 0.373958 K\n0.785494 0.382025 0.126042 K\n0.967771 0.269653 0.513133 K\n0.467771 0.730347 0.986867 K\n0.032229 0.730347 0.486867 K\n0.532229 0.269653 0.013133 K\n0.013585 0.225962 0.970746 La\n0.513585 0.774038 0.529254 La\n0.986415 0.774038 0.029254 La\n0.486415 0.225962 0.470746 La\n0.901788 0.525824 0.777251 P\n0.401788 0.474176 0.722749 P\n0.098212 0.474176 0.222749 P\n0.598212 0.525824 0.277251 P\n0.102585 0.993408 0.754136 P\n0.602585 0.006592 0.745864 P\n0.897415 0.006592 0.245864 P\n0.397415 0.993408 0.254136 P\n0.125463 0.964859 0.970155 Se\n0.625463 0.035141 0.529845 Se\n0.874537 0.035141 0.029845 Se\n0.374537 0.964859 0.470155 Se\n0.018093 0.057227 0.252825 Se\n0.518093 0.942773 0.247175 Se\n0.981907 0.942773 0.747175 Se\n0.481907 0.057227 0.752825 Se\n0.023608 0.537870 0.821140 Se\n0.523608 0.462130 0.678860 Se\n0.976392 0.462130 0.178860 Se\n0.476392 0.537870 0.321140 Se\n0.869120 0.308865 0.827156 Se\n0.369120 0.691135 0.672844 Se\n0.130880 0.691135 0.172844 Se\n0.630880 0.308865 0.327156 Se\n0.114697 0.219107 0.721708 Se\n0.614697 0.780893 0.778292 Se\n0.885303 0.780893 0.278292 Se\n0.385303 0.219107 0.221708 Se\n0.180070 0.874297 0.633851 Se\n0.680070 0.125703 0.866149 Se\n0.819930 0.125703 0.366149 Se\n0.319930 0.874297 0.133851 Se\n0.874148 0.570619 0.570808 Se\n0.374148 0.429381 0.929192 Se\n0.125852 0.429381 0.429192 Se\n0.625852 0.570619 0.070808 Se\n0.158241 0.330328 0.090352 Se\n0.658241 0.669672 0.409648 Se\n0.841759 0.669672 0.909648 Se\n0.341759 0.330328 0.590352 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"Se"
],
"chemical_system": "K-La-P-Se",
"density": 3.550043434590643,
"density_atomic": 0.03151139903714967,
"volume": 1777.1346785961498,
"volume_molar": 19.110991399970306,
"formula_full": "K12 La4 P8 Se32",
"formula_reduced": "K3La(PSe4)2",
"formula_anonymous": "AB2C3D8",
"energy": -255.29631851,
"energy_per_atom": -4.558862830535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.19231851,
"band_gap": 1.4575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0174185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.097000Z",
"spacegroup": 14
}
]
}