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{
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"results": [
{
"id": "mp-865037",
"created_at": "2022-09-04T14:45:42.678172Z",
"structure_string": "Ce1 Mg1 Ag2\n1.0\n0.000000 3.582364 3.582364\n3.582364 0.000000 3.582364\n3.582364 3.582364 0.000000\nCe Mg Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"elements": [
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"Mg",
"Ag"
],
"chemical_system": "Ag-Ce-Mg",
"density": 6.865519653655539,
"density_atomic": 0.04350316554053463,
"volume": 91.9473318849165,
"volume_molar": 13.842994377935081,
"formula_full": "Ce1 Mg1 Ag2",
"formula_reduced": "CeMgAg2",
"formula_anonymous": "ABC2",
"energy": -13.90272878,
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"updated_at": "2021-11-28T01:37:13.103000Z",
"spacegroup": 225
},
{
"id": "mp-9427",
"created_at": "2022-09-04T14:45:42.686896Z",
"structure_string": "Na2 Y2 P4 O14\n1.0\n5.440812 0.000000 0.000000\n0.000000 7.165305 0.000000\n0.000000 3.067922 8.244445\nNa Y P O\n2 2 4 14\ndirect\n0.512287 0.165350 0.944286 Na\n0.012287 0.834650 0.055714 Na\n0.507068 0.789838 0.752658 Y\n0.007068 0.210162 0.247342 Y\n0.987717 0.122082 0.684251 P\n0.487717 0.877918 0.315749 P\n0.029066 0.445036 0.812973 P\n0.529066 0.554964 0.187027 P\n0.227580 0.026850 0.768223 O\n0.727580 0.973150 0.231777 O\n0.866240 0.628940 0.770078 O\n0.366240 0.371060 0.229922 O\n0.766496 0.022364 0.791331 O\n0.266496 0.977636 0.208669 O\n0.985229 0.353948 0.669616 O\n0.485229 0.646052 0.330384 O\n0.804353 0.506335 0.189484 O\n0.304353 0.493665 0.810516 O\n0.454397 0.719227 0.028111 O\n0.954397 0.280773 0.971889 O\n0.461867 0.873112 0.488792 O\n0.961867 0.126888 0.511208 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Y",
"P",
"O"
],
"chemical_system": "Na-O-P-Y",
"density": 2.9535250904049395,
"density_atomic": 0.06844832967167488,
"volume": 321.4103266730844,
"volume_molar": 8.798082858831348,
"formula_full": "Na2 Y2 P4 O14",
"formula_reduced": "NaYP2O7",
"formula_anonymous": "ABC2D7",
"energy": -174.68114595,
"energy_per_atom": -7.940052088636364,
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"energy_uncorrected": -165.06314595,
"band_gap": 5.2806,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.461000Z",
"spacegroup": 4
},
{
"id": "mp-1217500",
"created_at": "2022-09-04T14:45:42.697236Z",
"structure_string": "Te3 H9 Br13 O4\n1.0\n9.588535 0.000000 0.000000\n-0.920176 9.566751 0.000000\n-4.284216 -4.734032 8.125025\nTe H Br O\n3 9 13 4\ndirect\n0.362728 0.360638 0.722781 Te\n0.640315 0.637357 0.276663 Te\n0.772272 0.226138 0.999361 Te\n0.184583 0.888085 0.996646 H\n0.057189 0.693701 0.894861 H\n0.163697 0.799897 0.104534 H\n0.218073 0.145467 0.079340 H\n0.246121 0.069983 0.928578 H\n0.831711 0.482477 0.738347 H\n0.092774 0.745128 0.262002 H\n0.841603 0.576435 0.648056 H\n0.193682 0.927708 0.352902 H\n0.838704 0.160796 0.766783 Br\n0.073149 0.387466 0.227285 Br\n0.443505 0.264619 0.494104 Br\n0.947488 0.770324 0.502201 Br\n0.787948 0.962011 0.999622 Br\n0.417510 0.074575 0.752037 Br\n0.673845 0.327946 0.252415 Br\n0.063866 0.195277 0.521145 Br\n0.542457 0.674274 0.480146 Br\n0.307614 0.451764 0.999334 Br\n0.726624 0.535461 0.999352 Br\n0.336166 0.625273 0.722278 Br\n0.612922 0.902244 0.276453 Br\n0.228744 0.048236 0.005636 O\n0.162146 0.781548 0.998436 O\n0.906688 0.556828 0.736626 O\n0.170856 0.820684 0.264394 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Te",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-Te",
"density": 3.3299580364186316,
"density_atomic": 0.038909581856618,
"volume": 745.3176985264232,
"volume_molar": 15.477269280846087,
"formula_full": "Te3 H9 Br13 O4",
"formula_reduced": "Te3H9Br13O4",
"formula_anonymous": "A3B4C9D13",
"energy": -109.64410611,
"energy_per_atom": -3.7808312451724135,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -99.95410611,
"band_gap": 2.419,
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"is_magnetic": false,
"total_magnetization": 0.0034994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.966000Z",
"spacegroup": 1
},
{
"id": "mp-1177974",
"created_at": "2022-09-04T14:45:42.701853Z",
"structure_string": "Li2 La3 Ti2 Nb2 O13\n1.0\n-2.002856 2.002856 16.843351\n2.002856 -2.002856 16.843351\n2.002856 2.002856 -16.843351\nLi La Ti Nb O\n2 3 2 2 13\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 La\n0.380622 0.380622 0.000000 La\n0.619378 0.619378 0.000000 La\n0.941724 0.941724 0.000000 Ti\n0.058276 0.058276 0.000000 Ti\n0.820204 0.820204 0.000000 Nb\n0.179796 0.179796 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.941922 0.441922 0.500000 O\n0.441922 0.941922 0.500000 O\n0.883262 0.883262 0.000000 O\n0.829277 0.329277 0.500000 O\n0.329277 0.829277 0.500000 O\n0.763729 0.763729 0.000000 O\n0.236271 0.236271 0.000000 O\n0.670723 0.170723 0.500000 O\n0.170723 0.670723 0.500000 O\n0.116738 0.116738 0.000000 O\n0.558078 0.058078 0.500000 O\n0.058078 0.558078 0.500000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "La-Li-Nb-O-Ti",
"density": 5.653453504544964,
"density_atomic": 0.08140193692138745,
"volume": 270.26383931436584,
"volume_molar": 7.398031284950604,
"formula_full": "Li2 La3 Ti2 Nb2 O13",
"formula_reduced": "Li2La3Ti2Nb2O13",
"formula_anonymous": "A2B2C2D3E13",
"energy": -191.54875408,
"energy_per_atom": -8.70676154909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -182.61775408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0983206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.966000Z",
"spacegroup": 139
},
{
"id": "mp-1210027",
"created_at": "2022-09-04T14:45:42.702147Z",
"structure_string": "Rb36 Co8 S28\n1.0\n13.260323 0.000000 0.000000\n0.000000 13.260323 0.000000\n0.000000 0.000000 13.260323\nRb Co S\n36 8 28\ndirect\n0.082376 0.548094 0.252215 Rb\n0.417624 0.451906 0.752215 Rb\n0.917624 0.048094 0.247785 Rb\n0.252215 0.082376 0.548094 Rb\n0.582376 0.951906 0.747785 Rb\n0.752215 0.417624 0.451906 Rb\n0.247785 0.917624 0.048094 Rb\n0.747785 0.582376 0.951906 Rb\n0.548094 0.252215 0.082376 Rb\n0.048094 0.247785 0.917624 Rb\n0.951906 0.747785 0.582376 Rb\n0.451906 0.752215 0.417624 Rb\n0.488231 0.488231 0.488231 Rb\n0.011769 0.511769 0.988231 Rb\n0.511769 0.988231 0.011769 Rb\n0.988231 0.011769 0.511769 Rb\n0.040041 0.294892 0.421650 Rb\n0.459959 0.705108 0.921650 Rb\n0.959959 0.794892 0.078350 Rb\n0.421650 0.040041 0.294892 Rb\n0.540041 0.205108 0.578350 Rb\n0.921650 0.459959 0.705108 Rb\n0.078350 0.959959 0.794892 Rb\n0.578350 0.540041 0.205108 Rb\n0.294892 0.421650 0.040041 Rb\n0.794892 0.078350 0.959959 Rb\n0.205108 0.578350 0.540041 Rb\n0.705108 0.921650 0.459959 Rb\n0.663812 0.663812 0.663812 Rb\n0.836188 0.336188 0.163812 Rb\n0.336188 0.163812 0.836188 Rb\n0.163812 0.836188 0.336188 Rb\n0.306066 0.306066 0.306066 Rb\n0.193934 0.693934 0.806066 Rb\n0.693934 0.806066 0.193934 Rb\n0.806066 0.193934 0.693934 Rb\n0.150083 0.150083 0.150083 Co\n0.349917 0.849917 0.650083 Co\n0.849917 0.650083 0.349917 Co\n0.650083 0.349917 0.849917 Co\n0.823254 0.823254 0.823254 Co\n0.676746 0.176746 0.323254 Co\n0.176746 0.323254 0.676746 Co\n0.323254 0.676746 0.176746 Co\n0.088833 0.313846 0.159133 S\n0.411167 0.686154 0.659133 S\n0.911167 0.813846 0.340867 S\n0.159133 0.088833 0.313846 S\n0.588833 0.186154 0.840867 S\n0.659133 0.411167 0.686154 S\n0.340867 0.911167 0.813846 S\n0.840867 0.588833 0.186154 S\n0.313846 0.159133 0.088833 S\n0.813846 0.340867 0.911167 S\n0.186154 0.840867 0.588833 S\n0.686154 0.659133 0.411167 S\n0.047668 0.047668 0.047668 S\n0.452332 0.952332 0.547668 S\n0.952332 0.547668 0.452332 S\n0.547668 0.452332 0.952332 S\n0.066609 0.200693 0.670475 S\n0.433391 0.799307 0.170475 S\n0.933391 0.700693 0.829525 S\n0.670475 0.066609 0.200693 S\n0.566609 0.299307 0.329525 S\n0.170475 0.433391 0.799307 S\n0.829525 0.933391 0.700693 S\n0.329525 0.566609 0.299307 S\n0.200693 0.670475 0.066609 S\n0.700693 0.829525 0.933391 S\n0.299307 0.329525 0.566609 S\n0.799307 0.170475 0.433391 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
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"Co",
"S"
],
"chemical_system": "Co-Rb-S",
"density": 3.166420510638957,
"density_atomic": 0.030879494885624848,
"volume": 2331.644357094641,
"volume_molar": 19.502070167616157,
"formula_full": "Rb36 Co8 S28",
"formula_reduced": "Rb9Co2S7",
"formula_anonymous": "A2B7C9",
"energy": -283.46475158,
"energy_per_atom": -3.937010438611111,
"energy_above_hull": null,
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"energy_uncorrected": -269.38075158,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.944000Z",
"spacegroup": 198
},
{
"id": "mp-568029",
"created_at": "2022-09-04T14:45:42.713942Z",
"structure_string": "Mg60 Si8 Ir20\n1.0\n13.778355 0.000000 0.000000\n0.000000 13.778355 0.000000\n0.000000 0.000000 8.808725\nMg Si Ir\n60 8 20\ndirect\n0.733393 0.244020 0.408077 Mg\n0.439068 0.368908 0.724336 Mg\n0.628504 0.413417 0.934884 Mg\n0.160458 0.944045 0.893901 Mg\n0.266607 0.755980 0.408077 Mg\n0.055955 0.160458 0.106099 Mg\n0.946988 0.297003 0.611054 Mg\n0.202997 0.446988 0.111054 Mg\n0.446988 0.797003 0.888946 Mg\n0.368908 0.560932 0.275664 Mg\n0.233393 0.744020 0.091923 Mg\n0.939068 0.868908 0.775664 Mg\n0.766607 0.255980 0.091923 Mg\n0.702997 0.946988 0.388946 Mg\n0.368224 0.927482 0.134623 Mg\n0.060932 0.131092 0.775664 Mg\n0.444045 0.339542 0.393901 Mg\n0.927942 0.631141 0.361683 Mg\n0.553012 0.202997 0.888946 Mg\n0.755980 0.733393 0.591923 Mg\n0.660458 0.444045 0.606099 Mg\n0.744020 0.766607 0.908077 Mg\n0.086583 0.128504 0.434884 Mg\n0.250000 0.250000 0.250000 Mg\n0.868908 0.060932 0.224336 Mg\n0.631092 0.439068 0.275664 Mg\n0.944045 0.839542 0.106099 Mg\n0.871496 0.086583 0.565116 Mg\n0.131141 0.572058 0.861683 Mg\n0.631776 0.072518 0.134623 Mg\n0.053012 0.702997 0.611054 Mg\n0.072058 0.368859 0.361683 Mg\n0.128504 0.913417 0.565116 Mg\n0.560932 0.631092 0.724336 Mg\n0.072518 0.368224 0.865377 Mg\n0.839542 0.055955 0.893901 Mg\n0.371496 0.586583 0.934884 Mg\n0.131776 0.572518 0.365377 Mg\n0.750000 0.250000 0.750000 Mg\n0.250000 0.750000 0.750000 Mg\n0.572058 0.868859 0.138317 Mg\n0.339542 0.555955 0.606099 Mg\n0.255980 0.233393 0.908077 Mg\n0.297003 0.053012 0.388946 Mg\n0.631141 0.072058 0.638317 Mg\n0.413417 0.371496 0.065116 Mg\n0.927482 0.631776 0.865377 Mg\n0.868859 0.427942 0.861683 Mg\n0.368859 0.927942 0.638317 Mg\n0.244020 0.266607 0.591923 Mg\n0.427942 0.131141 0.138317 Mg\n0.913417 0.871496 0.434884 Mg\n0.131092 0.939068 0.224336 Mg\n0.750000 0.750000 0.250000 Mg\n0.555955 0.660458 0.393901 Mg\n0.797003 0.553012 0.111054 Mg\n0.427482 0.131776 0.634623 Mg\n0.586583 0.628504 0.065116 Mg\n0.868224 0.427482 0.365377 Mg\n0.572518 0.868224 0.634623 Mg\n0.952123 0.334178 0.115091 Si\n0.665822 0.952123 0.884909 Si\n0.834178 0.547877 0.615091 Si\n0.547877 0.165822 0.384909 Si\n0.047877 0.665822 0.115091 Si\n0.452123 0.834178 0.384909 Si\n0.165822 0.452123 0.615091 Si\n0.334178 0.047877 0.884909 Si\n0.764580 0.920091 0.098536 Ir\n0.575752 0.268050 0.174535 Ir\n0.075752 0.768050 0.325465 Ir\n0.000000 0.500000 0.113518 Ir\n0.768050 0.924248 0.674535 Ir\n0.500000 0.000000 0.386482 Ir\n0.231950 0.075752 0.674535 Ir\n0.424248 0.731950 0.174535 Ir\n0.264580 0.420091 0.401464 Ir\n0.268050 0.424248 0.825465 Ir\n0.924248 0.231950 0.325465 Ir\n0.920091 0.235420 0.901464 Ir\n0.731950 0.575752 0.825465 Ir\n0.579909 0.264580 0.598536 Ir\n0.235420 0.079909 0.098536 Ir\n0.500000 0.000000 0.886482 Ir\n0.735420 0.579909 0.401464 Ir\n0.079909 0.764580 0.901464 Ir\n0.420091 0.735420 0.598536 Ir\n0.000000 0.500000 0.613518 Ir\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Ir"
],
"chemical_system": "Ir-Mg-Si",
"density": 5.488532344804214,
"density_atomic": 0.05262291234371027,
"volume": 1672.2753660082851,
"volume_molar": 11.443951867707288,
"formula_full": "Mg60 Si8 Ir20",
"formula_reduced": "Mg15Si2Ir5",
"formula_anonymous": "A2B5C15",
"energy": -347.30369503,
"energy_per_atom": -3.9466328980681813,
"energy_above_hull": null,
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"energy_uncorrected": -347.30369503,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:14.299000Z",
"spacegroup": 86
},
{
"id": "mp-1214268",
"created_at": "2022-09-04T14:45:42.717154Z",
"structure_string": "Ca2 Mn1 Si2\n1.0\n6.675490 0.000000 0.000000\n0.000000 6.675490 0.000000\n0.000000 0.000000 14.205459\nCa Mn Si\n2 1 2\ndirect\n0.500000 0.500000 0.633490 Ca\n0.500000 0.500000 0.366510 Ca\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.161603 Si\n0.500000 0.500000 0.838397 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Si"
],
"chemical_system": "Ca-Mn-Si",
"density": 0.5017219876475556,
"density_atomic": 0.007898569320506805,
"volume": 633.0260325776542,
"volume_molar": 76.24343745853957,
"formula_full": "Ca2 Mn1 Si2",
"formula_reduced": "Ca2MnSi2",
"formula_anonymous": "AB2C2",
"energy": -14.72568459,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:19.082000Z",
"spacegroup": 123
},
{
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{
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{
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{
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{
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