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{
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{
"id": "mp-555721",
"created_at": "2022-09-04T14:48:22.769553Z",
"structure_string": "Sr32 Ga8 N24 O8\n1.0\n7.420174 0.000000 0.000000\n0.000000 7.443763 0.000000\n0.000000 0.000000 23.862214\nSr Ga N O\n32 8 24 8\ndirect\n0.260197 0.539775 0.754229 Sr\n0.857541 0.967462 0.938429 Sr\n0.159540 0.863766 0.438780 Sr\n0.260197 0.960225 0.254229 Sr\n0.642459 0.032538 0.438429 Sr\n0.340460 0.136234 0.938780 Sr\n0.239803 0.460225 0.254229 Sr\n0.991186 0.295973 0.854631 Sr\n0.008814 0.704027 0.145369 Sr\n0.340460 0.363766 0.438780 Sr\n0.008814 0.795973 0.645369 Sr\n0.760197 0.539775 0.745771 Sr\n0.991186 0.204027 0.354631 Sr\n0.491186 0.295973 0.645369 Sr\n0.239803 0.039775 0.754229 Sr\n0.142459 0.467462 0.561571 Sr\n0.159540 0.636234 0.938780 Sr\n0.642459 0.467462 0.938429 Sr\n0.739803 0.460225 0.245771 Sr\n0.508814 0.704027 0.354631 Sr\n0.659540 0.863766 0.061220 Sr\n0.508814 0.795973 0.854631 Sr\n0.357541 0.967462 0.561571 Sr\n0.659540 0.636234 0.561220 Sr\n0.857541 0.532538 0.438429 Sr\n0.357541 0.532538 0.061571 Sr\n0.491186 0.204027 0.145369 Sr\n0.840460 0.136234 0.561220 Sr\n0.739803 0.039775 0.745771 Sr\n0.840460 0.363766 0.061220 Sr\n0.142459 0.032538 0.061571 Sr\n0.760197 0.960225 0.245771 Sr\n0.505095 0.287795 0.828572 Ga\n0.494905 0.712205 0.171428 Ga\n0.505095 0.212205 0.328572 Ga\n0.494905 0.787795 0.671428 Ga\n0.005095 0.212205 0.171428 Ga\n0.994905 0.712205 0.328572 Ga\n0.994905 0.787795 0.828572 Ga\n0.005095 0.287795 0.671428 Ga\n0.153336 0.935652 0.873079 N\n0.001741 0.207723 0.250856 N\n0.846219 0.630509 0.872060 N\n0.653781 0.369491 0.372060 N\n0.498259 0.707723 0.250856 N\n0.998259 0.792277 0.749144 N\n0.153781 0.130509 0.627940 N\n0.501741 0.292277 0.749144 N\n0.501741 0.207723 0.249144 N\n0.846219 0.869491 0.372060 N\n0.998259 0.707723 0.249144 N\n0.846664 0.435652 0.626921 N\n0.001741 0.292277 0.750856 N\n0.153336 0.564348 0.373079 N\n0.498259 0.792277 0.750856 N\n0.653781 0.130509 0.872060 N\n0.846664 0.064348 0.126921 N\n0.346664 0.435652 0.873079 N\n0.153781 0.369491 0.127940 N\n0.346664 0.064348 0.373079 N\n0.346218 0.630509 0.627940 N\n0.653336 0.564348 0.126921 N\n0.346218 0.869491 0.127940 N\n0.653336 0.935652 0.626921 N\n0.522735 0.262440 0.024444 O\n0.977265 0.762440 0.024444 O\n0.477265 0.737560 0.975556 O\n0.022735 0.237560 0.975556 O\n0.522735 0.237560 0.524444 O\n0.022735 0.262440 0.475556 O\n0.977265 0.737560 0.524444 O\n0.477265 0.762440 0.475556 O\n",
"nsites": 72,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ga-N-O-Sr",
"density": 4.820052038482523,
"density_atomic": 0.05462797896516377,
"volume": 1318.0059259727393,
"volume_molar": 11.023912789891634,
"formula_full": "Sr32 Ga8 N24 O8",
"formula_reduced": "Sr4GaN3O",
"formula_anonymous": "ABC3D4",
"energy": -406.07726658,
"energy_per_atom": -5.639962035833333,
"energy_above_hull": null,
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"band_gap": 1.1305,
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"updated_at": "2021-11-28T01:39:04.991000Z",
"spacegroup": 61
},
{
"id": "mp-698397",
"created_at": "2022-09-04T14:48:22.770926Z",
"structure_string": "Sn1 H24 C6 N2 O2 F6\n1.0\n3.674242 7.452404 0.000000\n-3.674242 7.452404 0.000000\n0.000000 4.106027 7.173943\nSn H C N O F\n1 24 6 2 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.299413 0.299413 0.298567 H\n0.700587 0.700587 0.701433 H\n0.355512 0.570190 0.223549 H\n0.570190 0.355512 0.223549 H\n0.644488 0.429810 0.776451 H\n0.429810 0.644488 0.776451 H\n0.932955 0.507108 0.299862 H\n0.507108 0.932955 0.299862 H\n0.067045 0.492892 0.700138 H\n0.492892 0.067045 0.700138 H\n0.935896 0.270615 0.354969 H\n0.270615 0.935896 0.354969 H\n0.064104 0.729385 0.645031 H\n0.729385 0.064104 0.645031 H\n0.982820 0.318102 0.517686 H\n0.318102 0.982820 0.517686 H\n0.017180 0.681898 0.482314 H\n0.681898 0.017180 0.482314 H\n0.203127 0.446349 0.016514 H\n0.446349 0.203127 0.016514 H\n0.796873 0.553651 0.983486 H\n0.553651 0.796873 0.983486 H\n0.213114 0.213114 0.044035 H\n0.786886 0.786886 0.955965 H\n0.004355 0.340115 0.370044 C\n0.340115 0.004355 0.370044 C\n0.995645 0.659885 0.629956 C\n0.659885 0.995645 0.629956 C\n0.276490 0.276490 0.074791 C\n0.723510 0.723510 0.925209 C\n0.233657 0.233657 0.280922 N\n0.766343 0.766343 0.719078 N\n0.418787 0.418787 0.284494 O\n0.581213 0.581213 0.715506 O\n0.837435 0.223320 0.139833 F\n0.223320 0.837435 0.139833 F\n0.162565 0.776680 0.860167 F\n0.776680 0.162565 0.860167 F\n0.148536 0.148536 0.802452 F\n0.851464 0.851464 0.197548 F\n",
"nsites": 41,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-F-H-N-O-Sn",
"density": 1.6440317983371104,
"density_atomic": 0.10435945246070169,
"volume": 392.87289299873663,
"volume_molar": 5.770575274211733,
"formula_full": "Sn1 H24 C6 N2 O2 F6",
"formula_reduced": "SnH24C6N2(OF3)2",
"formula_anonymous": "AB2C2D6E6F24",
"energy": -214.77568466,
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"updated_at": "2021-11-28T01:39:04.374000Z",
"spacegroup": 12
},
{
"id": "mp-1173083",
"created_at": "2022-09-04T14:48:22.770996Z",
"structure_string": "Nb6 Pb10 O25\n1.0\n7.681099 0.000000 0.000000\n0.000000 7.734276 0.000000\n0.000000 0.065147 11.081505\nNb Pb O\n6 10 25\ndirect\n0.748253 0.250749 0.740892 Nb\n0.000000 0.501389 0.986302 Nb\n0.244324 0.739143 0.240254 Nb\n0.500000 0.994582 0.488889 Nb\n0.251747 0.250749 0.740892 Nb\n0.755676 0.739143 0.240254 Nb\n0.000000 0.007546 0.998423 Pb\n0.500000 0.509265 0.494474 Pb\n0.742652 0.768031 0.744436 Pb\n0.000000 0.988162 0.473483 Pb\n0.234602 0.246909 0.253231 Pb\n0.765398 0.246909 0.253231 Pb\n0.000000 0.493263 0.487035 Pb\n0.500000 0.489525 0.986267 Pb\n0.257348 0.768031 0.744436 Pb\n0.500000 0.006726 0.988859 Pb\n0.732734 0.461102 0.649833 O\n0.000000 0.738365 0.925283 O\n0.000000 0.788238 0.307152 O\n0.690885 0.903589 0.392595 O\n0.790132 0.947321 0.134357 O\n0.209868 0.947321 0.134357 O\n0.690989 0.093351 0.614377 O\n0.000000 0.268744 0.092273 O\n0.500000 0.217968 0.409389 O\n0.500000 0.263685 0.812540 O\n0.267266 0.461102 0.649833 O\n0.806944 0.423016 0.891315 O\n0.193056 0.423016 0.891315 O\n0.190254 0.580394 0.114090 O\n0.760694 0.531829 0.353746 O\n0.809746 0.580394 0.114090 O\n0.500000 0.733583 0.210516 O\n0.500000 0.741594 0.879853 O\n0.500000 0.798126 0.613364 O\n0.309115 0.903589 0.392595 O\n0.776027 0.047942 0.874242 O\n0.223973 0.047942 0.874242 O\n0.309011 0.093351 0.614377 O\n0.000000 0.222488 0.714163 O\n0.239306 0.531829 0.353746 O\n",
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"elements": [
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],
"chemical_system": "Nb-O-Pb",
"density": 7.641300528186418,
"density_atomic": 0.06227906464197507,
"volume": 658.3271639626821,
"volume_molar": 9.669606945158224,
"formula_full": "Nb6 Pb10 O25",
"formula_reduced": "Nb6(Pb2O5)5",
"formula_anonymous": "A6B10C25",
"energy": -313.98162984000004,
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"spacegroup": 6
},
{
"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",
"nsites": 10,
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"elements": [
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"Te",
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],
"chemical_system": "Ga-Se-Te",
"density": 4.643885191084077,
"density_atomic": 0.03290396208596959,
"volume": 303.9147678894284,
"volume_molar": 18.30217511272866,
"formula_full": "Ga4 Te2 Se4",
"formula_reduced": "Ga2TeSe2",
"formula_anonymous": "AB2C2",
"energy": -40.26075114,
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"spacegroup": 109
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{
"id": "mp-1221220",
"created_at": "2022-09-04T14:48:22.778229Z",
"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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"formula_full": "Na4 Al1 Fe3 O8",
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"energy": -106.81898608,
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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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"volume": 379.526362117655,
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"formula_full": "Li4 Ta6 S12",
"formula_reduced": "Li2(TaS2)3",
"formula_anonymous": "A2B3C6",
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"spacegroup": 182
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{
"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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"volume": 130.2200856710055,
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"formula_full": "Ba1 Gd2 Ni1 O5",
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"energy": -88.21530755,
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{
"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",
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],
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"formula_full": "Ba4 Mn4 O10",
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{
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"formula_full": "Li6 Mn2 Ni4 O12",
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{
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"elements": [
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"formula_full": "Ho4 P4 Pd4",
"formula_reduced": "HoPPd",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:39:11.806000Z",
"spacegroup": 62
},
{
"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",
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"energy": -90.86016576,
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]
}