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{
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{
"id": "mp-1247219",
"created_at": "2022-09-04T14:47:54.901192Z",
"structure_string": "Co4 C6 N12\n1.0\n9.623960 -0.262956 -0.161663\n1.584537 5.033993 -0.000019\n-25.702841 8.090470 4.979325\nCo C N\n4 6 12\ndirect\n0.000045 0.999972 0.164874 Co\n0.999965 0.000025 0.664847 Co\n0.999957 0.000027 0.835146 Co\n0.000036 0.999975 0.335170 Co\n0.964432 0.678516 0.071486 C\n-0.000004 0.678531 0.750005 C\n0.035570 0.642961 0.428530 C\n0.964393 0.357062 0.571474 C\n0.035597 0.321480 0.928541 C\n0.000009 0.321455 0.250014 C\n0.871742 0.755871 0.084955 N\n0.139360 0.616533 0.840826 N\n0.988972 0.627577 0.457365 N\n0.871751 0.372390 0.584956 N\n0.988939 0.383470 0.957351 N\n0.139377 0.244122 0.340830 N\n0.128249 0.244125 0.915062 N\n0.860617 0.383486 0.159186 N\n0.011068 0.372404 0.542668 N\n0.128260 0.627595 0.415065 N\n0.011028 0.616548 0.042655 N\n0.860643 0.755875 0.659193 N\n",
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"elements": [
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"formula_full": "Co4 C6 N12",
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"energy": -182.02084789,
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"spacegroup": 167
},
{
"id": "mp-1189617",
"created_at": "2022-09-04T14:47:54.904519Z",
"structure_string": "Gd6 Cu6 Sb8\n1.0\n-4.834344 4.834344 4.834344\n4.834344 -4.834344 4.834344\n4.834344 4.834344 -4.834344\nGd Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Gd\n0.625000 0.750000 0.375000 Gd\n0.250000 0.125000 0.875000 Gd\n0.750000 0.375000 0.625000 Gd\n0.125000 0.875000 0.250000 Gd\n0.375000 0.625000 0.750000 Gd\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659057 0.500000 0.000000 Sb\n0.500000 0.000000 0.659057 Sb\n0.000000 0.659057 0.500000 Sb\n0.840943 0.840943 0.840943 Sb\n0.500000 0.000000 0.159057 Sb\n0.159057 0.500000 0.000000 Sb\n0.000000 0.159057 0.500000 Sb\n0.340943 0.340943 0.340943 Sb\n",
"nsites": 20,
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"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-Gd-Sb",
"density": 8.446722423745276,
"density_atomic": 0.0442544912895989,
"volume": 451.93153095176547,
"volume_molar": 13.607976466369143,
"formula_full": "Gd6 Cu6 Sb8",
"formula_reduced": "Gd3Cu3Sb4",
"formula_anonymous": "A3B3C4",
"energy": -158.633068,
"energy_per_atom": -7.9316534,
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"updated_at": "2021-11-28T01:38:47.910000Z",
"spacegroup": 220
},
{
"id": "mp-559691",
"created_at": "2022-09-04T14:47:54.899716Z",
"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.676362 0.000000 0.000000\n0.000000 7.676362 0.000000\n0.000000 0.000000 5.190828\nCa Al Si O\n4 4 2 14\ndirect\n0.844402 0.344402 0.483863 Ca\n0.155598 0.655598 0.483863 Ca\n0.655598 0.844402 0.516137 Ca\n0.344402 0.155598 0.516137 Ca\n0.643940 0.143940 0.025427 Al\n0.356060 0.856060 0.025427 Al\n0.856060 0.643940 0.974573 Al\n0.143940 0.356060 0.974573 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.644498 0.144498 0.691929 O\n0.406852 0.651362 0.177933 O\n0.355502 0.855502 0.691929 O\n0.348638 0.406852 0.822067 O\n0.144498 0.355502 0.308071 O\n0.651362 0.593148 0.822067 O\n0.848638 0.093148 0.177933 O\n0.500000 0.000000 0.179495 O\n0.000000 0.500000 0.820505 O\n0.151362 0.906852 0.177933 O\n0.093148 0.151362 0.822067 O\n0.855502 0.644498 0.308071 O\n0.906852 0.848638 0.822067 O\n0.593148 0.348638 0.177933 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.977142404655625,
"density_atomic": 0.07846278322156963,
"volume": 305.87750032046193,
"volume_molar": 7.675155676028195,
"formula_full": "Ca4 Al4 Si2 O14",
"formula_reduced": "Ca2Al2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -185.7601962,
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"band_gap": 4.284800000000001,
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"total_magnetization": 2.11e-05,
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"updated_at": "2021-11-28T01:39:11.864000Z",
"spacegroup": 113
},
{
"id": "mp-530303",
"created_at": "2022-09-04T14:47:54.903763Z",
"structure_string": "Mg8 Ga16 O32\n1.0\n2.989172 5.127635 0.000000\n-2.989172 5.127635 0.000000\n0.000000 3.373906 19.360927\nMg Ga O\n8 16 32\ndirect\n0.005742 0.005742 0.998780 Mg\n0.254911 0.254911 0.252327 Mg\n0.783327 0.783327 0.156553 Mg\n0.031657 0.031657 0.407577 Mg\n0.281280 0.281280 0.656373 Mg\n0.155776 0.155776 0.531795 Mg\n0.532786 0.532786 0.905298 Mg\n0.405982 0.405982 0.781382 Mg\n0.305821 0.305821 0.061575 Ga\n0.555560 0.555560 0.311615 Ga\n0.507173 0.507173 0.499705 Ga\n0.657229 0.657229 0.027978 Ga\n0.785067 0.271995 0.156664 Ga\n0.271995 0.785067 0.156664 Ga\n0.758020 0.758020 0.746327 Ga\n0.906694 0.906694 0.278423 Ga\n0.804652 0.804652 0.565329 Ga\n0.032599 0.526325 0.408022 Ga\n0.526325 0.032599 0.408022 Ga\n0.054942 0.054942 0.814722 Ga\n0.281441 0.780916 0.656517 Ga\n0.780916 0.281441 0.656517 Ga\n0.533665 0.027002 0.905352 Ga\n0.027002 0.533665 0.905352 Ga\n0.946400 0.473889 0.094545 O\n0.591377 0.591377 0.213246 O\n0.473889 0.946400 0.094545 O\n0.475200 0.475200 0.094883 O\n0.195908 0.724372 0.344611 O\n0.084473 0.084473 0.216747 O\n0.840217 0.840217 0.464392 O\n0.724372 0.195908 0.344611 O\n0.087807 0.623465 0.217545 O\n0.972487 0.972487 0.100657 O\n0.725446 0.725446 0.344723 O\n0.623465 0.087807 0.217545 O\n0.341920 0.341920 0.466930 O\n0.450235 0.968839 0.596813 O\n0.091105 0.091105 0.715072 O\n0.968839 0.450235 0.596813 O\n0.344153 0.858427 0.466842 O\n0.221741 0.221741 0.355003 O\n0.972435 0.972435 0.596921 O\n0.858427 0.344153 0.466842 O\n0.589570 0.589570 0.715328 O\n0.701018 0.217879 0.847041 O\n0.342011 0.342011 0.963986 O\n0.593566 0.113219 0.715476 O\n0.217879 0.701018 0.847041 O\n0.471356 0.471356 0.598471 O\n0.221770 0.221770 0.847453 O\n0.113219 0.593566 0.715476 O\n0.832418 0.832418 0.965053 O\n0.836909 0.378084 0.966004 O\n0.721739 0.721739 0.844511 O\n0.378084 0.836909 0.966004 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-Mg-O",
"density": 5.097657449446355,
"density_atomic": 0.09435477321136625,
"volume": 593.5046854975014,
"volume_molar": 6.382444210331223,
"formula_full": "Mg8 Ga16 O32",
"formula_reduced": "Mg(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -361.2099744,
"energy_per_atom": -6.450178114285714,
"energy_above_hull": null,
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"energy_uncorrected": -339.2259744,
"band_gap": 2.2577,
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"updated_at": "2021-11-28T01:38:28.491000Z",
"spacegroup": 8
},
{
"id": "mp-1038562",
"created_at": "2022-09-04T14:47:54.907362Z",
"structure_string": "Mg30 Nb1 Cd1 O32\n1.0\n8.590865 0.000000 0.000000\n0.000000 8.590865 0.000000\n0.000000 0.000000 8.587230\nMg Nb Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249616 0.249616 0.000000 Mg\n0.750384 0.249616 0.000000 Mg\n0.249616 0.750384 0.000000 Mg\n0.750384 0.750384 0.000000 Mg\n0.250028 0.250028 0.500000 Mg\n0.749972 0.250028 0.500000 Mg\n0.250028 0.749972 0.500000 Mg\n0.749972 0.749972 0.500000 Mg\n0.251812 0.000000 0.251766 Mg\n0.748188 0.000000 0.251766 Mg\n0.247811 0.500000 0.252270 Mg\n0.752189 0.500000 0.252270 Mg\n0.251812 0.000000 0.748234 Mg\n0.748188 0.000000 0.748234 Mg\n0.247811 0.500000 0.747730 Mg\n0.752189 0.500000 0.747730 Mg\n0.000000 0.251812 0.251766 Mg\n0.500000 0.247811 0.252270 Mg\n0.000000 0.748188 0.251766 Mg\n0.500000 0.752189 0.252270 Mg\n0.000000 0.251812 0.748234 Mg\n0.500000 0.247811 0.747730 Mg\n0.000000 0.748188 0.748234 Mg\n0.500000 0.752189 0.747730 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.262223 O\n0.500000 0.000000 0.253196 O\n0.000000 0.500000 0.253196 O\n0.500000 0.500000 0.264139 O\n0.000000 0.000000 0.737777 O\n0.500000 0.000000 0.746804 O\n0.000000 0.500000 0.746804 O\n0.500000 0.500000 0.735861 O\n0.250164 0.250164 0.249383 O\n0.749836 0.250164 0.249383 O\n0.250164 0.749836 0.249383 O\n0.749836 0.749836 0.249383 O\n0.250164 0.250164 0.750617 O\n0.749836 0.250164 0.750617 O\n0.250164 0.749836 0.750617 O\n0.749836 0.749836 0.750617 O\n0.260875 0.000000 0.000000 O\n0.739125 0.000000 0.000000 O\n0.237333 0.500000 0.000000 O\n0.762667 0.500000 0.000000 O\n0.250959 0.000000 0.500000 O\n0.749041 0.000000 0.500000 O\n0.248469 0.500000 0.500000 O\n0.751531 0.500000 0.500000 O\n0.000000 0.260875 0.000000 O\n0.500000 0.237333 0.000000 O\n0.000000 0.739125 0.000000 O\n0.500000 0.762667 0.000000 O\n0.000000 0.250959 0.500000 O\n0.500000 0.248469 0.500000 O\n0.000000 0.749041 0.500000 O\n0.500000 0.751531 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-Mg-Nb-O",
"density": 3.7898768043080033,
"density_atomic": 0.10098412108585142,
"volume": 633.7630046370414,
"volume_molar": 5.963453160007494,
"formula_full": "Mg30 Nb1 Cd1 O32",
"formula_reduced": "Mg30NbCdO32",
"formula_anonymous": "ABC30D32",
"energy": -403.93089065,
"energy_per_atom": -6.31142016640625,
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"updated_at": "2021-11-28T01:38:15.073000Z",
"spacegroup": 123
},
{
"id": "mp-1044279",
"created_at": "2022-09-04T14:47:54.911743Z",
"structure_string": "Ti2 Zn2 Fe2 P6 O24\n1.0\n7.388981 -4.309158 0.000000\n7.388981 4.309158 0.000000\n4.875936 0.000000 7.027882\nTi Zn Fe P O\n2 2 2 6 24\ndirect\n0.144665 0.144665 0.144665 Ti\n0.644665 0.644665 0.644665 Ti\n0.997551 0.997551 0.997551 Zn\n0.497551 0.497551 0.497551 Zn\n0.355203 0.355203 0.355203 Fe\n0.855203 0.855203 0.855203 Fe\n0.455280 0.045582 0.751936 P\n0.751936 0.455280 0.045582 P\n0.045582 0.751936 0.455280 P\n0.955280 0.251936 0.545582 P\n0.251936 0.545582 0.955280 P\n0.545582 0.955280 0.251936 P\n0.503799 0.110036 0.319036 O\n0.110036 0.319036 0.503799 O\n0.258323 0.055032 0.914406 O\n0.319036 0.503799 0.110036 O\n0.610036 0.003799 0.819036 O\n0.438267 0.240245 0.589800 O\n0.914406 0.258323 0.055032 O\n0.589800 0.438267 0.240245 O\n0.002526 0.188146 0.380167 O\n0.240245 0.589800 0.438267 O\n0.938267 0.089800 0.740245 O\n0.188146 0.380167 0.002526 O\n0.819036 0.610036 0.003799 O\n0.055032 0.914406 0.258323 O\n0.758323 0.414406 0.555032 O\n0.003799 0.819036 0.610036 O\n0.414406 0.555032 0.758323 O\n0.089800 0.740245 0.938267 O\n0.555032 0.758323 0.414406 O\n0.380167 0.002526 0.188146 O\n0.688146 0.502526 0.880167 O\n0.740245 0.938267 0.089800 O\n0.880167 0.688146 0.502526 O\n0.502526 0.880167 0.688146 O\n",
"nsites": 36,
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"elements": [
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"P",
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],
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"density": 3.369279837800121,
"density_atomic": 0.0804398173980183,
"volume": 447.53955397326513,
"volume_molar": 7.486517193596168,
"formula_full": "Ti2 Zn2 Fe2 P6 O24",
"formula_reduced": "TiZnFe(PO4)3",
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"energy": -281.11223927,
"energy_per_atom": -7.808673313055555,
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"spacegroup": 161
},
{
"id": "mp-1308103",
"created_at": "2022-09-04T14:47:54.951918Z",
"structure_string": "Li6 Mn2 V6 O16\n1.0\n-2.897639 5.227629 0.001084\n-2.908411 -1.612038 9.825149\n3.062545 5.117446 -0.082264\nLi Mn V O\n6 2 6 16\ndirect\n0.496415 0.000318 0.500694 Li\n0.999989 0.499366 0.503157 Li\n0.997093 0.000240 0.500118 Li\n0.503323 0.500085 0.495498 Li\n0.747729 0.251626 0.505443 Li\n0.252504 0.748638 0.495068 Li\n0.752543 0.749635 0.496554 Mn\n0.246958 0.250392 0.503674 Mn\n0.004250 0.500178 0.999935 V\n0.752161 0.751692 0.996505 V\n0.748264 0.248897 0.002656 V\n0.499342 0.999894 0.999762 V\n0.248136 0.248927 0.003523 V\n0.251914 0.750210 0.997361 V\n0.888334 0.371128 0.227193 O\n0.385549 0.871745 0.223503 O\n0.608329 0.128171 0.775774 O\n0.116347 0.628865 0.772749 O\n0.870693 0.859267 0.256650 O\n0.373747 0.359039 0.263771 O\n0.099035 0.637267 0.254893 O\n0.589517 0.131664 0.258500 O\n0.651729 0.635066 0.251999 O\n0.142326 0.139110 0.260454 O\n0.854528 0.865080 0.738442 O\n0.353037 0.360784 0.747227 O\n0.407166 0.864728 0.740989 O\n0.903385 0.366420 0.748288 O\n0.632864 0.641399 0.737810 O\n0.122817 0.140163 0.741756 O\n",
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"volume": 301.34568804751103,
"volume_molar": 6.049153836137203,
"formula_full": "Li6 Mn2 V6 O16",
"formula_reduced": "Li3MnV3O8",
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"updated_at": "2021-11-28T01:40:03.085000Z",
"spacegroup": 2
},
{
"id": "mp-643431",
"created_at": "2022-09-04T14:47:55.003434Z",
"structure_string": "Ag1 H4 W1 S4 N1\n1.0\n-4.076157 4.076157 2.959975\n4.076157 -4.076157 2.959975\n4.076157 4.076157 -2.959975\nAg H W S N\n1 4 1 4 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.702766 0.616000 0.119508 H\n0.496492 0.583258 0.880492 H\n0.416742 0.297234 0.913235 H\n0.384000 0.503508 0.086765 H\n0.250000 0.750000 0.500000 W\n0.926104 0.742081 0.576789 S\n0.165292 0.349315 0.423211 S\n0.650685 0.073896 0.815977 S\n0.257919 0.834708 0.184023 S\n0.500000 0.500000 0.000000 N\n",
"nsites": 11,
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"elements": [
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"H",
"W",
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"N"
],
"chemical_system": "Ag-H-N-S-W",
"density": 3.6972598170314583,
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"volume": 196.72060021601533,
"volume_molar": 10.769810408113916,
"formula_full": "Ag1 H4 W1 S4 N1",
"formula_reduced": "AgH4WS4N",
"formula_anonymous": "ABCD4E4",
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{
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{
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}