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{
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"results": [
{
"id": "mp-722401",
"created_at": "2022-09-04T14:39:38.345982Z",
"structure_string": "Zn2 H32 C12 S4 N8 Cl4\n1.0\n4.552960 6.627203 0.000000\n-4.552960 6.627203 0.000000\n0.000000 3.700386 12.090792\nZn H C S N Cl\n2 32 12 4 8 4\ndirect\n0.150441 0.849559 0.750000 Zn\n0.849559 0.150441 0.250000 Zn\n0.851399 0.621545 0.155140 H\n0.378455 0.148601 0.344860 H\n0.148601 0.378455 0.844860 H\n0.621545 0.851399 0.655140 H\n0.205020 0.742532 0.969426 H\n0.257468 0.794980 0.530574 H\n0.794980 0.257468 0.030574 H\n0.742532 0.205020 0.469426 H\n0.610084 0.747899 0.991917 H\n0.252101 0.389916 0.508083 H\n0.389916 0.252101 0.008083 H\n0.747899 0.610084 0.491917 H\n0.548439 0.892310 0.092601 H\n0.107690 0.451561 0.407399 H\n0.451561 0.107690 0.907399 H\n0.892310 0.548439 0.592601 H\n0.567538 0.658308 0.135780 H\n0.341692 0.432462 0.364220 H\n0.432462 0.341692 0.864220 H\n0.658308 0.567538 0.635780 H\n0.132188 0.462092 0.151000 H\n0.537908 0.867812 0.349000 H\n0.867812 0.537908 0.849000 H\n0.462092 0.132188 0.651000 H\n0.098032 0.664940 0.200879 H\n0.335060 0.901968 0.299121 H\n0.901968 0.335060 0.799121 H\n0.664940 0.098032 0.700879 H\n0.310683 0.554563 0.123741 H\n0.445437 0.689317 0.376259 H\n0.689317 0.445437 0.876259 H\n0.554563 0.310683 0.623741 H\n0.941724 0.756547 0.007022 C\n0.243453 0.058276 0.492978 C\n0.058276 0.243453 0.992978 C\n0.756547 0.941724 0.507022 C\n0.624198 0.755133 0.074758 C\n0.244867 0.375802 0.425242 C\n0.375802 0.244867 0.925242 C\n0.755133 0.624198 0.574758 C\n0.164272 0.589650 0.131590 C\n0.410350 0.835728 0.368410 C\n0.835728 0.410350 0.868410 C\n0.589650 0.164272 0.631590 C\n0.885082 0.897204 0.885185 S\n0.102796 0.114918 0.614815 S\n0.114918 0.102796 0.114815 S\n0.897204 0.885082 0.385185 S\n0.813773 0.704802 0.083639 N\n0.295198 0.186227 0.416361 N\n0.186227 0.295198 0.916361 N\n0.704802 0.813773 0.583639 N\n0.110756 0.697537 0.028038 N\n0.302463 0.889244 0.471962 N\n0.889244 0.302463 0.971962 N\n0.697537 0.110756 0.528038 N\n0.406585 0.803797 0.820510 Cl\n0.196203 0.593415 0.679490 Cl\n0.593415 0.196203 0.179490 Cl\n0.803797 0.406585 0.320510 Cl\n",
"nsites": 62,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Zn",
"density": 1.5687905084848968,
"density_atomic": 0.08497336857404232,
"volume": 729.6403689819091,
"volume_molar": 7.0870919454635395,
"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
"formula_reduced": "ZnH16C6S2(N2Cl)2",
"formula_anonymous": "AB2C2D4E6F16",
"energy": -336.9665909,
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"energy_uncorrected": -329.6105909,
"band_gap": 4.1405,
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"is_magnetic": false,
"total_magnetization": 0.0006096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.945000Z",
"spacegroup": 15
},
{
"id": "mp-1065995",
"created_at": "2022-09-04T14:39:38.354843Z",
"structure_string": "Zr2 Pt2\n1.0\n1.718690 -5.222703 0.000000\n1.718690 5.222703 0.000000\n0.000000 0.000000 4.343828\nZr Pt\n2 2\ndirect\n0.858807 0.141193 0.750000 Zr\n0.141193 0.858807 0.250000 Zr\n0.591515 0.408485 0.750000 Pt\n0.408485 0.591515 0.250000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Pt"
],
"chemical_system": "Pt-Zr",
"density": 12.193182685649608,
"density_atomic": 0.051293755306000735,
"volume": 77.98220224152801,
"volume_molar": 11.74049496683173,
"formula_full": "Zr2 Pt2",
"formula_reduced": "ZrPt",
"formula_anonymous": "AB",
"energy": -33.5694386,
"energy_per_atom": -8.39235965,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -33.5694386,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.962000Z",
"spacegroup": 63
},
{
"id": "mp-5660",
"created_at": "2022-09-04T14:39:38.393584Z",
"structure_string": "Ba1 Ir1 O3\n1.0\n4.077295 0.000000 0.000000\n0.000000 4.077295 0.000000\n0.000000 0.000000 4.077295\nBa Ir O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.249072757378565,
"density_atomic": 0.07376555265035738,
"volume": 67.78231600459345,
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"formula_full": "Ba1 Ir1 O3",
"formula_reduced": "BaIrO3",
"formula_anonymous": "ABC3",
"energy": -35.0006774,
"energy_per_atom": -7.00013548,
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"updated_at": "2021-11-28T01:34:26.597000Z",
"spacegroup": 221
},
{
"id": "mp-30979",
"created_at": "2022-09-04T14:39:38.401695Z",
"structure_string": "Ga4 P4 S16\n1.0\n8.206917 0.000000 0.000000\n0.000000 8.644323 0.000000\n0.000000 7.898312 9.145338\nGa P S\n4 4 16\ndirect\n0.544158 0.386806 0.383696 Ga\n0.044158 0.613194 0.116304 Ga\n0.455842 0.613194 0.616304 Ga\n0.955842 0.386806 0.883696 Ga\n0.727478 0.368522 0.652349 P\n0.772522 0.368522 0.152349 P\n0.272522 0.631478 0.347651 P\n0.227478 0.631478 0.847651 P\n0.486562 0.732480 0.229176 S\n0.986562 0.267520 0.270824 S\n0.513438 0.267520 0.770824 S\n0.013438 0.732480 0.729176 S\n0.281461 0.317406 0.477423 S\n0.781461 0.682594 0.022577 S\n0.718539 0.682594 0.522577 S\n0.218539 0.317406 0.977423 S\n0.762571 0.267466 0.538796 S\n0.262571 0.732534 0.961204 S\n0.237429 0.732534 0.461204 S\n0.737429 0.267466 0.038796 S\n0.935433 0.239563 0.779967 S\n0.564567 0.239563 0.279967 S\n0.064567 0.760437 0.220033 S\n0.435433 0.760437 0.720033 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"P",
"S"
],
"chemical_system": "Ga-P-S",
"density": 2.343968520386957,
"density_atomic": 0.03699137317025108,
"volume": 648.7999212557239,
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"formula_full": "Ga4 P4 S16",
"formula_reduced": "GaPS4",
"formula_anonymous": "ABC4",
"energy": -117.97464172000002,
"energy_per_atom": -4.915610071666667,
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"band_gap": 2.3331,
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"updated_at": "2021-11-28T01:34:36.299000Z",
"spacegroup": 14
},
{
"id": "mp-779294",
"created_at": "2022-09-04T14:39:38.404443Z",
"structure_string": "Na12 Sb20 O56\n1.0\n7.217098 0.000000 0.000000\n0.000000 7.411167 0.000000\n0.000000 0.000000 24.415928\nNa Sb O\n12 20 56\ndirect\n0.194743 0.500000 0.029336 Na\n0.574672 0.500000 0.126382 Na\n0.692317 0.000000 0.193222 Na\n0.192317 0.000000 0.306778 Na\n0.074672 0.500000 0.373618 Na\n0.694743 0.500000 0.470664 Na\n0.305257 0.500000 0.529336 Na\n0.925328 0.500000 0.626382 Na\n0.807683 0.000000 0.693222 Na\n0.307683 0.000000 0.806778 Na\n0.425328 0.500000 0.873618 Na\n0.805257 0.500000 0.970664 Na\n0.421953 0.000000 0.058240 Sb\n0.908611 0.000000 0.061462 Sb\n0.106883 0.735983 0.146027 Sb\n0.106883 0.264017 0.146027 Sb\n0.808639 0.500000 0.241576 Sb\n0.308639 0.500000 0.258424 Sb\n0.606883 0.735983 0.353973 Sb\n0.606883 0.264017 0.353973 Sb\n0.408611 0.000000 0.438538 Sb\n0.921953 0.000000 0.441760 Sb\n0.078047 0.000000 0.558240 Sb\n0.591389 0.000000 0.561462 Sb\n0.393117 0.735983 0.646027 Sb\n0.393117 0.264017 0.646027 Sb\n0.691361 0.500000 0.741576 Sb\n0.191361 0.500000 0.758424 Sb\n0.893117 0.735983 0.853973 Sb\n0.893117 0.264017 0.853973 Sb\n0.091389 0.000000 0.938538 Sb\n0.578047 0.000000 0.941760 Sb\n0.500000 0.820488 0.000000 O\n0.500000 0.179512 0.000000 O\n0.163011 0.000000 0.018092 O\n0.961540 0.741382 0.072059 O\n0.961540 0.258618 0.072059 O\n0.666208 0.000000 0.096047 O\n0.343539 0.802831 0.106355 O\n0.343539 0.197169 0.106355 O\n0.192451 0.500000 0.121377 O\n0.019769 0.000000 0.143410 O\n0.863063 0.683252 0.181451 O\n0.863063 0.316748 0.181451 O\n0.241502 0.270374 0.215456 O\n0.241502 0.729626 0.215456 O\n0.544980 0.500000 0.216767 O\n0.044980 0.500000 0.283233 O\n0.741502 0.729626 0.284544 O\n0.741502 0.270374 0.284544 O\n0.363063 0.683252 0.318549 O\n0.363063 0.316748 0.318549 O\n0.519769 0.000000 0.356590 O\n0.692451 0.500000 0.378623 O\n0.843539 0.802831 0.393645 O\n0.843539 0.197169 0.393645 O\n0.166208 0.000000 0.403953 O\n0.461540 0.741382 0.427941 O\n0.461540 0.258618 0.427941 O\n0.663011 0.000000 0.481908 O\n0.000000 0.820488 0.500000 O\n0.000000 0.179512 0.500000 O\n0.336989 0.000000 0.518092 O\n0.538460 0.741382 0.572059 O\n0.538460 0.258618 0.572059 O\n0.833792 0.000000 0.596047 O\n0.156461 0.802831 0.606355 O\n0.156461 0.197169 0.606355 O\n0.307549 0.500000 0.621377 O\n0.480231 0.000000 0.643410 O\n0.636937 0.683252 0.681451 O\n0.636937 0.316748 0.681451 O\n0.258498 0.270374 0.715456 O\n0.258498 0.729626 0.715456 O\n0.955020 0.500000 0.716767 O\n0.455020 0.500000 0.783233 O\n0.758498 0.729626 0.784544 O\n0.758498 0.270374 0.784544 O\n0.136937 0.683252 0.818549 O\n0.136937 0.316748 0.818549 O\n0.980231 0.000000 0.856590 O\n0.807549 0.500000 0.878623 O\n0.656461 0.802831 0.893645 O\n0.656461 0.197169 0.893645 O\n0.333792 0.000000 0.903953 O\n0.038460 0.741382 0.927941 O\n0.038460 0.258618 0.927941 O\n0.836989 0.000000 0.981908 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "Na-O-Sb",
"density": 4.586464700995563,
"density_atomic": 0.06738453478862383,
"volume": 1305.9376350381299,
"volume_molar": 8.936977570433099,
"formula_full": "Na12 Sb20 O56",
"formula_reduced": "Na3Sb5O14",
"formula_anonymous": "A3B5C14",
"energy": -542.89163338,
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"updated_at": "2021-11-28T01:34:25.248000Z",
"spacegroup": 55
},
{
"id": "mp-555418",
"created_at": "2022-09-04T14:39:38.480568Z",
"structure_string": "Rb6 Nb2 H8 C12 O30\n1.0\n8.093209 0.000000 0.000000\n0.571932 9.142513 0.000000\n0.612847 2.210873 11.471952\nRb Nb H C O\n6 2 8 12 30\ndirect\n0.379129 0.034910 0.149715 Rb\n0.854444 0.670634 0.571955 Rb\n0.985337 0.759378 0.131214 Rb\n0.620871 0.965090 0.850285 Rb\n0.014663 0.240622 0.868786 Rb\n0.145556 0.329366 0.428045 Rb\n0.677720 0.374175 0.332346 Nb\n0.322280 0.625825 0.667654 Nb\n0.833785 0.588304 0.907374 H\n0.036836 0.055754 0.631339 H\n0.742394 0.499198 0.014044 H\n0.166215 0.411696 0.092626 H\n0.963164 0.944246 0.368661 H\n0.221144 0.096354 0.646703 H\n0.778856 0.903646 0.353297 H\n0.257606 0.500802 0.985956 H\n0.549447 0.151864 0.540184 C\n0.734671 0.103286 0.528080 C\n0.576977 0.378223 0.753780 C\n0.265329 0.896714 0.471920 C\n0.450553 0.848136 0.459816 C\n0.572030 0.653780 0.158843 C\n0.070551 0.752268 0.831175 C\n0.427970 0.346220 0.841157 C\n0.765055 0.179981 0.146341 C\n0.234945 0.820019 0.853659 C\n0.423023 0.621777 0.246220 C\n0.929449 0.247732 0.168825 C\n0.103743 0.126588 0.659146 O\n0.419235 0.228751 0.913047 O\n0.359953 0.777167 0.791809 O\n0.788426 0.490342 0.936320 O\n0.543741 0.911354 0.380908 O\n0.085444 0.661254 0.758882 O\n0.237585 0.903786 0.925229 O\n0.301892 0.709992 0.248157 O\n0.698108 0.290008 0.751843 O\n0.219659 0.512736 0.591117 O\n0.580765 0.771249 0.086953 O\n0.314251 0.455377 0.828760 O\n0.914556 0.338746 0.241118 O\n0.937063 0.782815 0.881844 O\n0.495324 0.736728 0.541338 O\n0.557317 0.506653 0.683119 O\n0.807447 0.178633 0.435986 O\n0.504676 0.263272 0.458662 O\n0.192553 0.821367 0.564014 O\n0.456259 0.088646 0.619092 O\n0.780341 0.487264 0.408883 O\n0.199394 0.998279 0.400057 O\n0.211574 0.509658 0.063680 O\n0.762415 0.096214 0.074771 O\n0.896257 0.873412 0.340854 O\n0.685749 0.544623 0.171240 O\n0.442683 0.493347 0.316881 O\n0.062937 0.217185 0.118156 O\n0.800606 0.001721 0.599943 O\n0.640047 0.222833 0.208191 O\n",
"nsites": 58,
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"elements": [
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"chemical_system": "C-H-Nb-O-Rb",
"density": 2.603371213467874,
"density_atomic": 0.06832888438860565,
"volume": 848.8357525367695,
"volume_molar": 8.813462730856816,
"formula_full": "Rb6 Nb2 H8 C12 O30",
"formula_reduced": "Rb3NbH4(C2O5)3",
"formula_anonymous": "AB3C4D6E15",
"energy": -417.92858797,
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"updated_at": "2021-11-28T01:34:35.608000Z",
"spacegroup": 2
},
{
"id": "mp-559014",
"created_at": "2022-09-04T14:39:38.363003Z",
"structure_string": "Nd16 Ge4 O32\n1.0\n5.787898 0.000000 0.000000\n0.000000 7.523042 0.000000\n0.000000 0.000000 18.262795\nNd Ge O\n16 4 32\ndirect\n0.019715 0.490806 0.397750 Nd\n0.458647 0.750000 0.717024 Nd\n0.479415 0.750000 0.514293 Nd\n0.519715 0.990806 0.102250 Nd\n0.958647 0.250000 0.782976 Nd\n0.980285 0.509194 0.602250 Nd\n0.480285 0.009194 0.897750 Nd\n0.980285 0.990806 0.602250 Nd\n0.979415 0.250000 0.985707 Nd\n0.480285 0.490806 0.897750 Nd\n0.020585 0.750000 0.014293 Nd\n0.541353 0.250000 0.282976 Nd\n0.041353 0.750000 0.217024 Nd\n0.019715 0.009194 0.397750 Nd\n0.519715 0.509194 0.102250 Nd\n0.520585 0.250000 0.485707 Nd\n0.507792 0.750000 0.308970 Ge\n0.492208 0.250000 0.691030 Ge\n0.007792 0.250000 0.191030 Ge\n0.992208 0.750000 0.808970 Ge\n0.224753 0.250000 0.874810 O\n0.195600 0.250000 0.661555 O\n0.271572 0.750000 0.115941 O\n0.426829 0.939443 0.256190 O\n0.756216 0.981061 0.493957 O\n0.228428 0.750000 0.615941 O\n0.256216 0.018939 0.006043 O\n0.692625 0.250000 0.615921 O\n0.275247 0.250000 0.374810 O\n0.243784 0.018939 0.506043 O\n0.771572 0.250000 0.384059 O\n0.073171 0.560557 0.756190 O\n0.307375 0.750000 0.384079 O\n0.724753 0.750000 0.625190 O\n0.573171 0.439443 0.743810 O\n0.743784 0.981061 0.993957 O\n0.743784 0.518939 0.993957 O\n0.426829 0.560557 0.256190 O\n0.728428 0.250000 0.884059 O\n0.073171 0.939443 0.756190 O\n0.695600 0.750000 0.838445 O\n0.243784 0.481061 0.506043 O\n0.756216 0.518939 0.493957 O\n0.926829 0.060557 0.243810 O\n0.192625 0.750000 0.884079 O\n0.775247 0.750000 0.125190 O\n0.807375 0.250000 0.115921 O\n0.926829 0.439443 0.243810 O\n0.804400 0.750000 0.338445 O\n0.256216 0.481061 0.006043 O\n0.573171 0.060557 0.743810 O\n0.304400 0.250000 0.161555 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "Ge-Nd-O",
"density": 6.495095310116948,
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"volume": 795.2095729230635,
"volume_molar": 9.209353811234948,
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