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{
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"results": [
{
"id": "mp-1274499",
"created_at": "2022-09-04T14:45:21.437324Z",
"structure_string": "Fe4 P4 H20 C4 O16\n1.0\n-0.006400 5.788210 0.001892\n0.004350 0.003611 9.079848\n9.698807 -0.012842 0.005045\nFe P H C O\n4 4 20 4 16\ndirect\n0.505749 0.024885 0.860462 Fe\n0.008750 0.973745 0.610644 Fe\n0.496056 0.025010 0.360003 Fe\n0.990971 0.975868 0.110696 Fe\n0.995260 0.189745 0.328013 P\n0.006978 0.188679 0.828087 P\n0.486478 0.811493 0.078490 P\n0.511552 0.810593 0.578152 P\n0.496857 0.599484 0.429870 H\n0.503467 0.600131 0.931023 H\n0.002969 0.401864 0.180564 H\n0.998062 0.399856 0.679522 H\n0.363033 0.195008 0.074367 H\n0.364996 0.195872 0.573345 H\n0.139925 0.796816 0.306098 H\n0.121576 0.810956 0.840987 H\n0.873695 0.811123 0.338496 H\n0.856475 0.794679 0.804367 H\n0.633231 0.196609 0.077216 H\n0.635942 0.193457 0.575219 H\n0.349283 0.561762 0.086719 H\n0.344221 0.568359 0.587875 H\n0.853158 0.438445 0.338119 H\n0.839854 0.431219 0.835506 H\n0.161690 0.432379 0.336889 H\n0.148329 0.437266 0.837226 H\n0.657642 0.570244 0.089177 H\n0.652658 0.561624 0.585588 H\n0.004312 0.384432 0.292517 C\n0.997123 0.383059 0.791555 C\n0.500774 0.617116 0.042990 C\n0.499996 0.616237 0.541874 C\n0.499426 0.204165 0.014661 O\n0.501568 0.202942 0.513455 O\n0.986042 0.796860 0.263002 O\n0.011945 0.795401 0.763886 O\n0.476016 0.834204 0.234424 O\n0.523784 0.832915 0.733896 O\n0.002341 0.165773 0.483569 O\n0.000045 0.165954 0.983752 O\n0.203222 0.114401 0.251760 O\n0.228827 0.123834 0.758435 O\n0.701653 0.887246 0.010388 O\n0.724218 0.877662 0.500325 O\n0.272439 0.877287 0.000839 O\n0.294820 0.885601 0.510129 O\n0.773143 0.125584 0.257400 O\n0.799444 0.112164 0.751819 O\n",
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"formula_full": "Fe4 P4 H20 C4 O16",
"formula_reduced": "FePH5CO4",
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"spacegroup": 7
},
{
"id": "mp-972895",
"created_at": "2022-09-04T14:45:21.584974Z",
"structure_string": "Sc2 Au6\n1.0\n2.979095 -5.159944 0.000000\n2.979095 5.159944 0.000000\n0.000000 0.000000 4.845367\nSc Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n0.167399 0.334798 0.250000 Au\n0.665202 0.832601 0.250000 Au\n0.167399 0.832601 0.250000 Au\n0.832601 0.665202 0.750000 Au\n0.334798 0.167399 0.750000 Au\n0.832601 0.167399 0.750000 Au\n",
"nsites": 8,
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"elements": [
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"formula_full": "Sc2 Au6",
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"updated_at": "2021-11-28T01:37:11.325000Z",
"spacegroup": 194
},
{
"id": "mp-30473",
"created_at": "2022-09-04T14:45:20.014913Z",
"structure_string": "Ca6 Ga10\n1.0\n2.236843 -5.421437 0.000000\n2.236843 5.421437 0.000000\n0.000000 0.000000 15.049049\nCa Ga\n6 10\ndirect\n0.869680 0.130320 0.750000 Ca\n0.130320 0.869680 0.250000 Ca\n0.411860 0.588140 0.110008 Ca\n0.588140 0.411860 0.889992 Ca\n0.588140 0.411860 0.610008 Ca\n0.411860 0.588140 0.389992 Ca\n0.162029 0.837971 0.750000 Ga\n0.837971 0.162029 0.250000 Ga\n0.707799 0.292201 0.400336 Ga\n0.292201 0.707799 0.599664 Ga\n0.292201 0.707799 0.900336 Ga\n0.707799 0.292201 0.099664 Ga\n0.884916 0.115084 0.533997 Ga\n0.115084 0.884916 0.466003 Ga\n0.115084 0.884916 0.033997 Ga\n0.884916 0.115084 0.966003 Ga\n",
"nsites": 16,
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"formula_full": "Ca6 Ga10",
"formula_reduced": "Ca3Ga5",
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"updated_at": "2021-11-28T01:37:01.776000Z",
"spacegroup": 63
},
{
"id": "mp-696853",
"created_at": "2022-09-04T14:45:20.032700Z",
"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n8.050358 2.582977 0.000000\n-8.050358 2.582977 0.000000\n0.000000 1.257224 5.327641\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.220054 0.076487 0.144419 Ca\n0.076487 0.220054 0.644419 Ca\n0.241489 0.742181 0.503164 Zn\n0.742181 0.241489 0.003164 Zn\n0.345575 0.621171 0.023398 Si\n0.621171 0.345575 0.523398 Si\n0.761950 0.927709 0.226822 H\n0.927709 0.761950 0.726822 H\n0.663882 0.687784 0.401448 H\n0.687784 0.663882 0.901448 H\n0.813173 0.896117 0.360576 O\n0.896117 0.813173 0.860576 O\n0.954897 0.668283 0.456867 O\n0.668283 0.954897 0.956867 O\n0.150511 0.563742 0.851375 O\n0.563742 0.150511 0.351375 O\n0.207502 0.524818 0.321966 O\n0.524818 0.207502 0.821966 O\n0.438942 0.348533 0.449964 O\n0.348533 0.438942 0.949964 O\n",
"nsites": 20,
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"elements": [
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"Zn",
"Si",
"H",
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],
"chemical_system": "Ca-H-O-Si-Zn",
"density": 3.231452062808608,
"density_atomic": 0.0902670635093662,
"volume": 221.56475709354146,
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"formula_full": "Ca2 Zn2 Si2 H4 O10",
"formula_reduced": "CaZnSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -129.71878917,
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"updated_at": "2021-11-28T01:37:02.467000Z",
"spacegroup": 9
},
{
"id": "mp-1036537",
"created_at": "2022-09-04T14:45:20.034914Z",
"structure_string": "Li1 Mg14 Al1 O16\n1.0\n4.230901 0.000000 0.000000\n0.000000 8.465756 0.000000\n0.000000 0.000000 8.489971\nLi Mg Al O\n1 14 1 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.257554 Mg\n0.500000 0.000000 0.742446 Mg\n0.500000 0.500000 0.252465 Mg\n0.500000 0.500000 0.747535 Mg\n0.500000 0.249747 0.000000 Mg\n0.500000 0.244511 0.500000 Mg\n0.500000 0.750253 0.000000 Mg\n0.500000 0.755489 0.500000 Mg\n0.000000 0.247822 0.255550 Mg\n0.000000 0.247822 0.744450 Mg\n0.000000 0.752178 0.255550 Mg\n0.000000 0.752178 0.744450 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.234777 0.000000 O\n0.000000 0.254439 0.500000 O\n0.000000 0.765223 0.000000 O\n0.000000 0.745561 0.500000 O\n0.500000 0.249547 0.248445 O\n0.500000 0.249547 0.751555 O\n0.500000 0.750453 0.248445 O\n0.500000 0.750453 0.751555 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.222249 O\n0.000000 0.000000 0.777751 O\n0.000000 0.500000 0.244989 O\n0.000000 0.500000 0.755011 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Al",
"O"
],
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"density": 3.4412079800687456,
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"volume": 304.09187550157424,
"volume_molar": 5.722762744508986,
"formula_full": "Li1 Mg14 Al1 O16",
"formula_reduced": "LiMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -204.41322261,
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"spacegroup": 47
},
{
"id": "mp-1186380",
"created_at": "2022-09-04T14:45:20.038574Z",
"structure_string": "Pa3 Cd1\n1.0\n4.625337 0.000000 0.000000\n0.000000 4.625337 0.000000\n0.000000 0.000000 4.625337\nPa Cd\n3 1\ndirect\n0.500000 0.500000 0.000000 Pa\n0.500000 0.000000 0.500000 Pa\n0.000000 0.500000 0.500000 Pa\n0.000000 0.000000 0.000000 Cd\n",
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],
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"density": 13.51744309178489,
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"formula_full": "Pa3 Cd1",
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"energy": -28.67656229,
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"updated_at": "2021-11-28T01:37:08.502000Z",
"spacegroup": 221
},
{
"id": "mp-1216316",
"created_at": "2022-09-04T14:45:20.039437Z",
"structure_string": "U1 Co1 Ni1 Ge2\n1.0\n-1.990491 1.990491 4.945643\n1.990491 -1.990491 4.945643\n1.990491 1.990491 -4.945643\nU Co Ni Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Ni\n0.622996 0.622996 0.000000 Ge\n0.377004 0.377004 0.000000 Ge\n",
"nsites": 5,
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],
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"volume": 78.3796268529532,
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"formula_full": "U1 Co1 Ni1 Ge2",
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{
"id": "mp-1094122",
"created_at": "2022-09-04T14:45:20.060288Z",
"structure_string": "Mg3\n1.0\n7.698262 -1.605623 0.000000\n7.698262 1.605623 0.000000\n7.363377 0.000000 2.760785\nMg\n3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.222208 0.222208 0.222208 Mg\n0.777792 0.777792 0.777792 Mg\n",
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"energy": -4.79068775,
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{
"id": "mp-759083",
"created_at": "2022-09-04T14:45:20.062369Z",
"structure_string": "Li3 V1 Fe1 P2 H2 O10\n1.0\n-0.618746 -1.976889 4.937445\n5.443827 -0.011865 0.097735\n-2.080954 7.239829 0.021593\nLi V Fe P H O\n3 1 1 2 2 10\ndirect\n0.764799 0.405052 0.832809 Li\n0.206502 0.568339 0.192361 Li\n0.536362 0.865506 0.150343 Li\n0.009333 0.002348 0.506913 V\n0.996361 0.997970 0.993201 Fe\n0.673677 0.373231 0.227227 P\n0.322161 0.625089 0.764879 P\n0.332335 0.080316 0.355006 H\n0.656220 0.944099 0.652126 H\n0.838687 0.053543 0.712626 O\n0.745101 0.206144 0.368175 O\n0.311523 0.335973 0.656114 O\n0.375474 0.260961 0.093286 O\n0.862170 0.349249 0.106820 O\n0.140962 0.651692 0.893221 O\n0.619340 0.737642 0.913818 O\n0.690066 0.668158 0.333815 O\n0.255533 0.782290 0.619304 O\n0.167852 0.943638 0.284946 O\n",
"nsites": 19,
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"elements": [
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"Fe",
"P",
"H",
"O"
],
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"formula_full": "Li3 V1 Fe1 P2 H2 O10",
"formula_reduced": "Li3VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
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"spacegroup": 1
},
{
"id": "mp-1027923",
"created_at": "2022-09-04T14:45:20.063027Z",
"structure_string": "Sr1 Mg14 Zr1\n1.0\n6.576047 -0.021895 0.000000\n-3.306985 5.727866 0.000000\n0.000000 0.000000 10.423592\nSr Mg Zr\n1 14 1\ndirect\n0.162645 0.831322 0.125000 Sr\n0.163980 0.331990 0.625000 Mg\n0.167084 0.833542 0.625000 Mg\n0.664355 0.331789 0.125000 Mg\n0.667622 0.329754 0.625000 Mg\n0.664355 0.832564 0.125000 Mg\n0.667622 0.837867 0.625000 Mg\n0.334037 0.176859 0.384081 Mg\n0.334037 0.176859 0.865919 Mg\n0.334037 0.657179 0.384081 Mg\n0.334037 0.657179 0.865919 Mg\n0.838143 0.169072 0.369242 Mg\n0.838143 0.169072 0.880758 Mg\n0.818754 0.659378 0.387077 Mg\n0.818754 0.659378 0.862923 Mg\n0.192397 0.346198 0.125000 Zr\n",
"nsites": 16,
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"elements": [
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],
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"volume": 391.8677446787474,
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"formula_full": "Sr1 Mg14 Zr1",
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},
{
"id": "mp-754963",
"created_at": "2022-09-04T14:45:20.064723Z",
"structure_string": "Li4 Mn3 Cr2 O10\n1.0\n5.123865 -0.058729 0.052979\n-0.915001 5.146078 -0.029387\n-1.685006 -2.809606 7.076533\nLi Mn Cr O\n4 3 2 10\ndirect\n0.220324 0.953715 0.441742 Li\n0.503149 0.489246 0.509527 Li\n0.609454 0.723242 0.228352 Li\n0.793182 0.082354 0.591206 Li\n0.999735 0.498271 0.995854 Mn\n0.693582 0.887850 0.893793 Mn\n0.304380 0.109059 0.102103 Mn\n0.106216 0.696827 0.690028 Cr\n0.896232 0.303499 0.304782 Cr\n0.033204 0.068521 0.856833 O\n0.344623 0.738625 0.953684 O\n0.118776 0.318349 0.540771 O\n0.231524 0.467376 0.221508 O\n0.469547 0.870403 0.664778 O\n0.537528 0.114237 0.331931 O\n0.778187 0.537613 0.772023 O\n0.873948 0.686119 0.450266 O\n0.674575 0.273415 0.044499 O\n0.924586 0.907710 0.136850 O\n",
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"elements": [
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"chemical_system": "Cr-Li-Mn-O",
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"density_atomic": 0.10194116291222291,
"volume": 186.38202132694985,
"volume_molar": 5.9074671977063895,
"formula_full": "Li4 Mn3 Cr2 O10",
"formula_reduced": "Li4Mn3Cr2O10",
"formula_anonymous": "A2B3C4D10",
"energy": -144.9938131,
"energy_per_atom": -7.6312533210526325,
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"energy_uncorrected": -129.1218131,
"band_gap": 0.3176000000000001,
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"updated_at": "2021-11-28T01:36:55.841000Z",
"spacegroup": 1
},
{
"id": "mp-989513",
"created_at": "2022-09-04T14:45:20.217451Z",
"structure_string": "Sr2 W2 N6\n1.0\n1.915015 6.267650 0.000000\n-1.915015 6.267650 0.000000\n0.000000 1.613671 6.516287\nSr W N\n2 2 6\ndirect\n0.617760 0.617760 0.665850 Sr\n0.382240 0.382240 0.334150 Sr\n0.846910 0.846910 0.868410 W\n0.153090 0.153090 0.131590 W\n0.845620 0.845620 0.601390 N\n0.001190 0.001190 0.104180 N\n0.998810 0.998810 0.895820 N\n0.680650 0.680650 0.022210 N\n0.319350 0.319350 0.977790 N\n0.154380 0.154380 0.398610 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"W",
"N"
],
"chemical_system": "N-Sr-W",
"density": 6.65551939947307,
"density_atomic": 0.06392825998905265,
"volume": 156.42534305974297,
"volume_molar": 9.420154343370614,
"formula_full": "Sr2 W2 N6",
"formula_reduced": "SrWN3",
"formula_anonymous": "ABC3",
"energy": -87.85319286000001,
"energy_per_atom": -8.785319286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -85.68719286000001,
"band_gap": 1.2682000000000002,
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"total_magnetization": 0.0006445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.023000Z",
"spacegroup": 12
}
]
}