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{
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"results": [
{
"id": "mp-1174626",
"created_at": "2022-09-04T14:40:33.324333Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.150963 0.000000 0.000000\n-0.913733 7.573338 0.000000\n-2.455259 -3.506535 6.397154\nLi Mn Co O\n8 2 4 14\ndirect\n0.576253 0.215819 0.071209 Li\n0.006686 0.507510 0.504053 Li\n0.420501 0.777629 0.916207 Li\n0.859559 0.076740 0.362341 Li\n0.283195 0.355221 0.784648 Li\n0.713875 0.639946 0.223643 Li\n0.141586 0.923745 0.639934 Li\n0.569654 0.714646 0.572740 Li\n0.000875 0.999650 0.995645 Mn\n0.285543 0.859030 0.290309 Mn\n0.432360 0.298622 0.431434 Co\n0.841617 0.569673 0.847518 Co\n0.712446 0.141997 0.712207 Co\n0.150950 0.433103 0.148050 Co\n0.145320 0.173581 0.904916 O\n0.560863 0.451771 0.322894 O\n0.999849 0.757416 0.771251 O\n0.392437 0.024770 0.173306 O\n0.835517 0.316643 0.611436 O\n0.285945 0.618106 0.058292 O\n0.674282 0.907004 0.463484 O\n0.011438 0.241721 0.233703 O\n0.438261 0.526489 0.681607 O\n0.884867 0.828598 0.106517 O\n0.278234 0.096107 0.513128 O\n0.737328 0.384732 0.950714 O\n0.141888 0.681863 0.377798 O\n0.618674 0.977868 0.831018 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.159640516973861,
"density_atomic": 0.11220067132127728,
"volume": 249.5528740627971,
"volume_molar": 5.36729476667399,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.02312259,
"energy_per_atom": -6.5365400925,
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"energy_uncorrected": -163.51712259,
"band_gap": 0.7844000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.050000Z",
"spacegroup": 1
},
{
"id": "mp-1211291",
"created_at": "2022-09-04T14:40:33.329659Z",
"structure_string": "Na40 Zn14 Sn24\n1.0\n4.687809 8.220487 0.000000\n-4.687809 8.220487 0.000000\n0.000000 6.234740 27.383039\nNa Zn Sn\n40 14 24\ndirect\n0.859166 0.092656 0.061129 Na\n0.140834 0.907344 0.938871 Na\n0.907344 0.140834 0.438871 Na\n0.092656 0.859166 0.561129 Na\n0.524283 0.904723 0.939622 Na\n0.475717 0.095277 0.060378 Na\n0.095277 0.475717 0.560378 Na\n0.904723 0.524283 0.439622 Na\n0.630719 0.063495 0.605972 Na\n0.369281 0.936505 0.394028 Na\n0.936505 0.369281 0.894028 Na\n0.063495 0.630719 0.105972 Na\n0.496825 0.686178 0.500152 Na\n0.503175 0.313822 0.499848 Na\n0.313822 0.503175 0.999848 Na\n0.686178 0.496825 0.000152 Na\n0.269590 0.702146 0.686734 Na\n0.730410 0.297854 0.313266 Na\n0.297854 0.730410 0.813266 Na\n0.702146 0.269590 0.186734 Na\n0.301586 0.106821 0.811532 Na\n0.698414 0.893179 0.188468 Na\n0.893179 0.698414 0.688468 Na\n0.106821 0.301586 0.311532 Na\n0.702803 0.166180 0.938863 Na\n0.297197 0.833820 0.061137 Na\n0.833820 0.297197 0.561137 Na\n0.166180 0.702803 0.438863 Na\n0.631130 0.682168 0.606114 Na\n0.368870 0.317832 0.393886 Na\n0.317832 0.368870 0.893886 Na\n0.682168 0.631130 0.106114 Na\n0.681884 0.731160 0.812784 Na\n0.318116 0.268840 0.187216 Na\n0.268840 0.318116 0.687216 Na\n0.731160 0.681884 0.312784 Na\n0.254722 0.058182 0.605510 Na\n0.745278 0.941818 0.394490 Na\n0.941818 0.745278 0.894490 Na\n0.058182 0.254722 0.105510 Na\n0.609415 0.336489 0.667647 Zn\n0.390585 0.663511 0.332353 Zn\n0.663511 0.390585 0.832353 Zn\n0.336489 0.609415 0.167647 Zn\n0.636573 0.051479 0.729973 Zn\n0.363427 0.948521 0.270027 Zn\n0.948521 0.363427 0.770027 Zn\n0.051479 0.636573 0.229973 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.110300 0.059717 0.732403 Zn\n0.889700 0.940283 0.267597 Zn\n0.940283 0.889700 0.767597 Zn\n0.059717 0.110300 0.232403 Zn\n0.653602 0.070758 0.834355 Sn\n0.346398 0.929242 0.165645 Sn\n0.929242 0.346398 0.665645 Sn\n0.070758 0.653602 0.334355 Sn\n0.917652 0.033902 0.668317 Sn\n0.082348 0.966098 0.331683 Sn\n0.966098 0.082348 0.831683 Sn\n0.033902 0.917652 0.168317 Sn\n0.414038 0.488665 0.595933 Sn\n0.585962 0.511335 0.404067 Sn\n0.511335 0.585962 0.904067 Sn\n0.488665 0.414038 0.095933 Sn\n0.813599 0.837283 0.510267 Sn\n0.186401 0.162717 0.489733 Sn\n0.162717 0.186401 0.989733 Sn\n0.837283 0.813599 0.010267 Sn\n0.458777 0.915266 0.704587 Sn\n0.541223 0.084734 0.295413 Sn\n0.084734 0.541223 0.795413 Sn\n0.915266 0.458777 0.204587 Sn\n0.453620 0.361608 0.765604 Sn\n0.546380 0.638392 0.234396 Sn\n0.638392 0.546380 0.734396 Sn\n0.361608 0.453620 0.265604 Sn\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Sn"
],
"chemical_system": "Na-Sn-Zn",
"density": 3.6856998587810446,
"density_atomic": 0.03695859957636682,
"volume": 2110.4695766090963,
"volume_molar": 16.294288282099462,
"formula_full": "Na40 Zn14 Sn24",
"formula_reduced": "Na20Zn7Sn12",
"formula_anonymous": "A7B12C20",
"energy": -180.89738497,
"energy_per_atom": -2.319197243205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -180.89738497,
"band_gap": 0.0228000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0264804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.371000Z",
"spacegroup": 15
},
{
"id": "mp-31018",
"created_at": "2022-09-04T14:40:33.338501Z",
"structure_string": "Sr2 Ag2 Bi2\n1.0\n2.476292 -4.289064 0.000000\n2.476292 4.289064 0.000000\n0.000000 0.000000 8.789729\nSr Ag Bi\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Ag",
"Bi"
],
"chemical_system": "Ag-Bi-Sr",
"density": 7.194391090954856,
"density_atomic": 0.032135228183739734,
"volume": 186.7109816583151,
"volume_molar": 18.739996883069196,
"formula_full": "Sr2 Ag2 Bi2",
"formula_reduced": "SrAgBi",
"formula_anonymous": "ABC",
"energy": -20.4412434,
"energy_per_atom": -3.4068739000000003,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -20.4412434,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0039543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.899000Z",
"spacegroup": 194
},
{
"id": "mp-1215404",
"created_at": "2022-09-04T14:40:33.340731Z",
"structure_string": "Zr1 Mn1 Cu2 Se4\n1.0\n2.336608 6.433336 0.000000\n-2.336608 6.433336 0.000000\n0.000000 2.846628 5.969998\nZr Mn Cu Se\n1 1 2 4\ndirect\n0.469943 0.469943 0.202284 Zr\n0.272607 0.272607 0.755451 Mn\n0.105706 0.105706 0.228169 Cu\n0.681040 0.681040 0.601890 Cu\n0.712544 0.712544 0.937360 Se\n0.239883 0.239883 0.398530 Se\n0.493466 0.493466 0.561374 Se\n0.992738 0.992738 0.012442 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Cu",
"Se"
],
"chemical_system": "Cu-Mn-Se-Zr",
"density": 5.450137450456993,
"density_atomic": 0.04457216320948136,
"volume": 179.48422118086128,
"volume_molar": 13.510990551876501,
"formula_full": "Zr1 Mn1 Cu2 Se4",
"formula_reduced": "ZrMn(CuSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -45.68931353,
"energy_per_atom": -5.71116419125,
"energy_above_hull": null,
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"energy_uncorrected": -43.80131353,
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"updated_at": "2021-11-28T01:35:02.174000Z",
"spacegroup": 8
},
{
"id": "mp-1519398",
"created_at": "2022-09-04T14:40:33.344975Z",
"structure_string": "Sr1 Nd1 Ti4 O12\n1.0\n0.000000 3.887600 3.899230\n0.000000 -3.887600 3.899230\n7.778737 0.000000 0.000000\nSr Nd Ti O\n1 1 4 12\ndirect\n0.986552 0.986552 0.500000 Sr\n0.516591 0.516591 0.000000 Nd\n0.496262 0.006304 0.748785 Ti\n0.496262 0.006304 0.251215 Ti\n0.006304 0.496262 0.251215 Ti\n0.006304 0.496262 0.748785 Ti\n0.762602 0.236058 0.754989 O\n0.236058 0.762602 0.754989 O\n0.236058 0.762602 0.245011 O\n0.762602 0.236058 0.245011 O\n0.734006 0.734006 0.741555 O\n0.274636 0.274636 0.784593 O\n0.274636 0.274636 0.215407 O\n0.734006 0.734006 0.258445 O\n0.514863 0.965298 -0.000000 O\n0.479105 0.015556 0.500000 O\n0.965298 0.514863 -0.000000 O\n0.015556 0.479105 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Sr-Ti",
"density": 4.332639896442537,
"density_atomic": 0.0763260863891505,
"volume": 235.83024954569973,
"volume_molar": 7.890016434611832,
"formula_full": "Sr1 Nd1 Ti4 O12",
"formula_reduced": "SrNdTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -154.2114864,
"energy_per_atom": -8.5673048,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:04.340000Z",
"spacegroup": 38
},
{
"id": "mp-976289",
"created_at": "2022-09-04T14:40:33.353853Z",
"structure_string": "Na1 Cd2 Au1\n1.0\n0.000000 3.476538 3.476538\n3.476538 0.000000 3.476538\n3.476538 3.476538 0.000000\nNa Cd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Cd",
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],
"chemical_system": "Au-Cd-Na",
"density": 8.788642270138004,
"density_atomic": 0.047598038216536194,
"volume": 84.03707694428353,
"volume_molar": 12.652077660435653,
"formula_full": "Na1 Cd2 Au1",
"formula_reduced": "NaCd2Au",
"formula_anonymous": "ABC2",
"energy": -7.2312741,
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"energy_above_hull": null,
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"total_magnetization": 6.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.495000Z",
"spacegroup": 225
},
{
"id": "mp-1332085",
"created_at": "2022-09-04T14:40:33.354185Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.483369 0.000000 0.000000\n-4.143126 7.936072 0.000000\n-0.046297 -4.311741 14.059070\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.400077 0.480958 0.669167 Li\n0.949810 0.284581 0.865428 Li\n0.443766 0.778528 0.366326 Li\n0.874849 0.606671 0.538867 Li\n0.375509 0.109424 0.039387 Li\n0.900655 0.980552 0.169706 Li\n0.102991 0.019506 0.834250 Li\n0.627560 0.892324 0.961045 Li\n0.131039 0.390799 0.461663 Li\n0.550696 0.219151 0.632901 Li\n0.053400 0.719035 0.131809 Li\n0.594916 0.519918 0.332069 Li\n0.024287 0.370885 0.674065 Mn\n0.777559 0.631600 0.927109 Mn\n0.276242 0.133815 0.426912 Mn\n0.478176 0.128323 0.825453 Mn\n0.521231 0.873604 0.173676 V\n0.720772 0.869671 0.571234 V\n0.222171 0.365816 0.073432 V\n0.974720 0.625735 0.326144 V\n0.337432 0.375716 0.877553 P\n0.271020 0.734693 0.518069 P\n0.769663 0.523641 0.725511 P\n0.268847 0.020580 0.231194 P\n0.828927 0.873460 0.375069 P\n0.775849 0.230998 0.020990 P\n0.227842 0.768946 0.981247 P\n0.160592 0.123810 0.623673 P\n0.733075 0.975910 0.768911 P\n0.229899 0.477781 0.270373 P\n0.730333 0.273777 0.478361 P\n0.667358 0.624983 0.128088 P\n0.349647 0.196411 0.899332 O\n0.269325 0.431298 0.771184 O\n0.727273 0.171622 0.927173 O\n0.214708 0.677066 0.421624 O\n0.576800 0.373102 0.719539 O\n0.516612 0.515387 0.907767 O\n0.447136 0.706784 0.565899 O\n0.912931 0.452250 0.740112 O\n0.409867 0.945744 0.246718 O\n0.766179 0.654458 0.623335 O\n0.811543 0.612675 0.802313 O\n0.851647 0.697344 0.396434 O\n0.196007 0.335248 0.940186 O\n0.687595 0.826353 0.439573 O\n0.700129 0.883866 0.690986 O\n0.750875 0.920599 0.268576 O\n0.121273 0.619585 0.580467 O\n0.620959 0.113516 0.082973 O\n0.731756 0.849349 0.869986 O\n0.189174 0.576193 0.003933 O\n0.694736 0.077152 0.501421 O\n0.074267 0.866229 0.232846 O\n0.053919 0.798357 0.933471 O\n0.978938 0.988204 0.589529 O\n0.003552 0.018303 0.398798 O\n0.949439 0.202935 0.074050 O\n0.925929 0.127087 0.772936 O\n0.311210 0.926918 0.499481 O\n0.810578 0.422059 0.002319 O\n0.263512 0.139566 0.128679 O\n0.379545 0.878613 0.919766 O\n0.887774 0.383163 0.418592 O\n0.224443 0.063253 0.728904 O\n0.310108 0.115919 0.305959 O\n0.301702 0.170433 0.560160 O\n0.811168 0.673971 0.067995 O\n0.145059 0.302777 0.603371 O\n0.191846 0.385987 0.194643 O\n0.237303 0.356558 0.372940 O\n0.588998 0.045489 0.748492 O\n0.087212 0.550291 0.255513 O\n0.561577 0.302946 0.425524 O\n0.488083 0.481028 0.101929 O\n0.422372 0.633183 0.270409 O\n0.779418 0.327212 0.573614 O\n0.285290 0.827019 0.078003 O\n0.737855 0.571929 0.236065 O\n0.641467 0.799381 0.106800 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.888493882335804,
"density_atomic": 0.08451998991185757,
"volume": 946.5216463398625,
"volume_molar": 7.125108233306989,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -482.11309867,
"energy_per_atom": -6.026413733375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:06.271000Z",
"spacegroup": 1
},
{
"id": "mp-27577",
"created_at": "2022-09-04T14:40:33.357423Z",
"structure_string": "Cd4 As6 I2\n1.0\n4.891783 4.302248 0.000000\n-4.891783 4.302248 0.000000\n0.000000 1.508523 8.024063\nCd As I\n4 6 2\ndirect\n0.111629 0.401600 0.785703 Cd\n0.598400 0.888371 0.714297 Cd\n0.401600 0.111629 0.285703 Cd\n0.888371 0.598400 0.214297 Cd\n0.671840 0.576471 0.526386 As\n0.576471 0.671840 0.026386 As\n0.290928 0.709072 0.250000 As\n0.709072 0.290928 0.750000 As\n0.328160 0.423529 0.473614 As\n0.423529 0.328160 0.973614 As\n0.872768 0.127232 0.250000 I\n0.127232 0.872768 0.750000 I\n",
"nsites": 12,
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"As",
"I"
],
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"density": 5.668718326551503,
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"volume": 337.74346165871395,
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"formula_full": "Cd4 As6 I2",
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"formula_anonymous": "AB2C3",
"energy": -37.93888374,
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"updated_at": "2021-11-28T01:35:02.738000Z",
"spacegroup": 15
},
{
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